Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15596. 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\daexo\exo_ts_p m6_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 2.71881 -1.1396 -0.4511 C 1.56568 -1.55529 0.12465 C 0.58468 -0.60641 0.6463 C 0.88548 0.81549 0.51377 C 2.13052 1.19738 -0.14343 C 3.01064 0.27159 -0.59295 H -1.24717 -0.46881 1.78904 H 3.45792 -1.84896 -0.8239 H 1.3371 -2.61444 0.2362 C -0.63155 -1.04436 1.10557 C -0.04273 1.76574 0.85104 H 2.32793 2.26488 -0.2481 H 3.94761 0.55295 -1.06828 H 0.06679 2.80525 0.56467 S -1.98412 -0.16855 -0.60375 O -1.45947 1.18648 -0.55395 O -3.25511 -0.65127 -0.16743 H -0.86721 1.5927 1.53307 H -0.8896 -2.09556 1.12532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718809 -1.139596 -0.451096 2 6 0 1.565679 -1.555293 0.124654 3 6 0 0.584679 -0.606410 0.646297 4 6 0 0.885481 0.815491 0.513768 5 6 0 2.130518 1.197378 -0.143429 6 6 0 3.010642 0.271587 -0.592948 7 1 0 -1.247171 -0.468814 1.789042 8 1 0 3.457916 -1.848956 -0.823896 9 1 0 1.337101 -2.614438 0.236195 10 6 0 -0.631545 -1.044364 1.105573 11 6 0 -0.042734 1.765740 0.851039 12 1 0 2.327930 2.264883 -0.248098 13 1 0 3.947614 0.552946 -1.068285 14 1 0 0.066787 2.805249 0.564670 15 16 0 -1.984119 -0.168554 -0.603754 16 8 0 -1.459474 1.186479 -0.553954 17 8 0 -3.255106 -0.651273 -0.167434 18 1 0 -0.867207 1.592701 1.533070 19 1 0 -0.889600 -2.095564 1.125323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458266 1.461113 0.000000 4 C 2.848582 2.496937 1.459400 0.000000 5 C 2.429443 2.822784 2.503385 1.458720 0.000000 6 C 1.448008 2.437286 2.862150 2.457023 1.354169 7 H 4.604038 3.444234 2.163440 2.797136 4.233134 8 H 1.090161 2.136948 3.458450 3.937772 3.391927 9 H 2.134630 1.089255 2.183231 3.470651 3.911977 10 C 3.695559 2.459887 1.371838 2.471975 3.770200 11 C 4.214576 3.760836 2.462247 1.370514 2.456629 12 H 3.432852 3.913274 3.476088 2.182163 1.090639 13 H 2.180730 3.397262 3.948826 3.456657 2.138338 14 H 4.860741 4.631913 3.451709 2.152205 2.710284 15 S 4.804556 3.880037 2.890168 3.232925 4.359806 16 O 4.783226 4.138765 2.972140 2.603167 3.613405 17 O 6.000549 4.913505 3.925318 4.445210 5.694123 18 H 4.925634 4.220478 2.780365 2.171393 3.457352 19 H 4.052109 2.705850 2.149545 3.463979 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934677 0.000000 8 H 2.179471 5.556085 0.000000 9 H 3.437638 3.700473 2.491508 0.000000 10 C 4.228738 1.085073 4.592811 2.663929 0.000000 11 C 3.693331 2.706243 5.303394 4.633351 2.882390 12 H 2.135005 4.940080 4.304891 5.002405 4.641340 13 H 1.087669 6.016153 2.463466 4.306828 5.314674 14 H 4.052876 3.734309 5.923639 5.576253 3.949654 15 S 5.014128 2.521650 5.699821 4.209319 2.349106 16 O 4.562947 2.876577 5.785107 4.784573 2.901061 17 O 6.347624 2.809429 6.850551 5.010519 2.942472 18 H 4.615518 2.111809 6.008908 4.923503 2.681865 19 H 4.875218 1.792957 4.770866 2.453156 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591029 2.495358 0.000000 14 H 1.083781 2.462794 4.774959 0.000000 15 S 3.102723 4.964058 5.993480 3.796700 0.000000 16 O 2.077667 3.949802 5.468318 2.490223 1.453907 17 O 4.147116 6.299267 7.358047 4.849587 1.427866 18 H 1.083912 3.719313 5.570515 1.811192 2.985888 19 H 3.962585 5.590374 5.935079 5.024637 2.810880 16 17 18 19 16 O 0.000000 17 O 2.598273 0.000000 18 H 2.207140 3.691774 0.000000 19 H 3.730487 3.058237 3.710803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113775 0.6907970 0.5918938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3122799820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777766796E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20570 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069804 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089245 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801847 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852395 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823311 Mulliken charges: 1 1 C -0.055116 2 C -0.259781 3 C 0.204499 4 C -0.142484 5 C -0.069804 6 C -0.221120 7 H 0.178584 8 H 0.141274 9 H 0.160586 10 C -0.543439 11 C -0.089245 12 H 0.143326 13 H 0.154485 14 H 0.147766 15 S 1.198153 16 O -0.638806 17 O -0.633174 18 H 0.147605 19 H 0.176689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099195 3 C 0.204499 4 C -0.142484 5 C 0.073522 6 C -0.066635 10 C -0.188166 11 C 0.206126 15 S 1.198153 16 O -0.638806 17 O -0.633174 APT charges: 1 1 C -0.055116 2 C -0.259781 3 C 0.204499 4 C -0.142484 5 C -0.069804 6 C -0.221120 7 H 0.178584 8 H 0.141274 9 H 0.160586 10 C -0.543439 11 C -0.089245 12 H 0.143326 13 H 0.154485 14 H 0.147766 15 S 1.198153 16 O -0.638806 17 O -0.633174 18 H 0.147605 19 H 0.176689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086158 2 C -0.099195 3 C 0.204499 4 C -0.142484 5 C 0.073522 6 C -0.066635 10 C -0.188166 11 C 0.206126 15 S 1.198153 16 O -0.638806 17 O -0.633174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5580 Z= -0.3807 Tot= 2.9002 N-N= 3.373122799820D+02 E-N=-6.031413910260D+02 KE=-3.430466594656D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.255 14.940 106.594 -18.819 -1.834 37.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000206 0.000000593 0.000001297 2 6 -0.000000380 0.000000055 -0.000001921 3 6 0.000000337 -0.000000693 0.000000586 4 6 -0.000000549 -0.000004818 -0.000006034 5 6 0.000000673 -0.000000661 -0.000000304 6 6 -0.000000848 0.000000003 -0.000000079 7 1 0.000000378 0.000000444 0.000000122 8 1 0.000000051 -0.000000186 -0.000000545 9 1 -0.000000606 0.000000062 -0.000001134 10 6 0.000002817 -0.000000929 0.000005659 11 6 -0.000002545 0.000003984 0.000004823 12 1 0.000000413 -0.000000106 0.000000963 13 1 0.000000414 -0.000000058 0.000000135 14 1 0.000000172 -0.000001702 0.000000233 15 16 -0.000000075 -0.000004448 -0.000005156 16 8 -0.000001637 0.000008343 -0.000007332 17 8 0.000000982 -0.000000920 0.000000499 18 1 0.000000079 0.000002504 0.000005370 19 1 0.000000117 -0.000001468 0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008343 RMS 0.000002586 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 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766706 -1.137257 -0.432159 2 6 0 1.612295 -1.553248 0.144143 3 6 0 0.632397 -0.604019 0.661451 4 6 0 0.931747 0.813423 0.528690 5 6 0 2.175258 1.198065 -0.124538 6 6 0 3.057831 0.272170 -0.573711 7 1 0 -1.197582 -0.470722 1.810818 8 1 0 3.505289 -1.847606 -0.804274 9 1 0 1.384405 -2.612420 0.255947 10 6 0 -0.594578 -1.039228 1.109579 11 6 0 -0.011555 1.761329 0.853735 12 1 0 2.372791 2.265519 -0.228844 13 1 0 3.994911 0.555375 -1.047575 14 1 0 0.093709 2.799068 0.557781 15 16 0 -1.930441 -0.169335 -0.579455 16 8 0 -1.399498 1.190524 -0.523149 17 8 0 -3.206522 -0.647346 -0.148161 18 1 0 -0.818423 1.591733 1.558658 19 1 0 -0.849626 -2.091350 1.129873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355668 0.000000 3 C 2.456746 1.459056 0.000000 4 C 2.845252 2.492419 1.454777 0.000000 5 C 2.428615 2.821141 2.499141 1.456357 0.000000 6 C 1.446124 2.436604 2.859382 2.455296 1.355719 7 H 4.603346 3.441668 2.165095 2.797664 4.231608 8 H 1.090215 2.137654 3.456641 3.934588 3.392217 9 H 2.135498 1.089165 2.182574 3.466366 3.910245 10 C 3.699296 2.463041 1.376842 2.469699 3.768357 11 C 4.215929 3.758568 2.458967 1.376227 2.460983 12 H 3.431529 3.911579 3.472152 2.181524 1.090576 13 H 2.179961 3.397549 3.946070 3.454587 2.139202 14 H 4.859995 4.628159 3.447018 2.155445 2.713230 15 S 4.798099 3.871665 2.880440 3.222720 4.351264 16 O 4.773269 4.128493 2.958421 2.585203 3.596919 17 O 6.000010 4.911935 3.923601 4.440411 5.689434 18 H 4.925839 4.219022 2.780500 2.174786 3.456913 19 H 4.053158 2.705970 2.151271 3.460118 4.641522 6 7 8 9 10 6 C 0.000000 7 H 4.934208 0.000000 8 H 2.178721 5.554413 0.000000 9 H 3.436502 3.697452 2.491417 0.000000 10 C 4.230050 1.085610 4.596218 2.668332 0.000000 11 C 3.698152 2.702725 5.304865 4.629875 2.872019 12 H 2.135803 4.939109 4.304819 5.000622 4.638750 13 H 1.087598 6.015419 2.464395 4.306836 5.315965 14 H 4.056046 3.732166 5.923314 5.571464 3.938367 15 S 5.007776 2.518198 5.693356 4.201758 2.322516 16 O 4.551232 2.871917 5.776348 4.776975 2.878453 17 O 6.345765 2.811518 6.849782 5.010133 2.925361 18 H 4.616665 2.112124 6.008908 4.921830 2.678382 19 H 4.874079 1.791981 4.771333 2.454823 1.082785 11 12 13 14 15 11 C 0.000000 12 H 2.666699 0.000000 13 H 4.595767 2.495233 0.000000 14 H 1.084238 2.469345 4.778149 0.000000 15 S 3.076300 4.956737 5.987833 3.768542 0.000000 16 O 2.036667 3.933496 5.456930 2.446527 1.460920 17 O 4.124722 6.294444 7.356366 4.823656 1.429298 18 H 1.084765 3.719273 5.570877 1.814221 2.984874 19 H 3.952437 5.586805 5.934305 5.013319 2.790002 16 17 18 19 16 O 0.000000 17 O 2.604557 0.000000 18 H 2.198304 3.691846 0.000000 19 H 3.715581 3.045239 3.708090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253761 0.6934398 0.5933039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6656250447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.089566 0.001999 0.034224 Rot= 1.000000 0.000041 0.000020 -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) = -0.392294760599E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159843 0.000281263 0.000024110 2 6 -0.000266792 0.000150400 0.000257614 3 6 0.000445714 0.000339706 -0.000526351 4 6 0.000236369 -0.000755207 -0.000506006 5 6 -0.000480296 -0.000002773 0.000210760 6 6 0.000014143 -0.000252444 0.000087777 7 1 0.000117338 -0.000115955 0.000043171 8 1 -0.000005158 0.000003128 0.000008247 9 1 -0.000004513 0.000008980 0.000008912 10 6 -0.001695087 0.000530659 -0.001627837 11 6 -0.002605262 -0.000542143 -0.001905541 12 1 -0.000025295 -0.000005766 0.000006908 13 1 -0.000005455 0.000011799 0.000018476 14 1 -0.000153454 -0.000076589 -0.000173507 15 16 0.001713138 -0.001076400 0.001848931 16 8 0.002284692 0.001046103 0.002065780 17 8 0.000129648 0.000377022 0.000183648 18 1 0.000186826 0.000060020 0.000058535 19 1 -0.000046398 0.000018198 -0.000083627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605262 RMS 0.000806013 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 = 0.000003630 at pt 43 Maximum DWI gradient std dev = 0.071323652 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.26916 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767287 -1.135833 -0.431759 2 6 0 1.611227 -1.552124 0.145574 3 6 0 0.633516 -0.602322 0.658285 4 6 0 0.931398 0.809647 0.525462 5 6 0 2.172577 1.197578 -0.123376 6 6 0 3.057691 0.271183 -0.572900 7 1 0 -1.193193 -0.474672 1.817320 8 1 0 3.504796 -1.847560 -0.803539 9 1 0 1.383928 -2.611341 0.257068 10 6 0 -0.605473 -1.034693 1.096094 11 6 0 -0.028994 1.755672 0.838083 12 1 0 2.370456 2.264878 -0.227730 13 1 0 3.994500 0.556605 -1.045807 14 1 0 0.075713 2.792216 0.535964 15 16 0 -1.924994 -0.171628 -0.573944 16 8 0 -1.386601 1.195049 -0.510733 17 8 0 -3.205915 -0.645277 -0.147079 18 1 0 -0.814783 1.591110 1.568556 19 1 0 -0.855438 -2.088209 1.119216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357603 0.000000 3 C 2.454752 1.456336 0.000000 4 C 2.841066 2.486854 1.449149 0.000000 5 C 2.427671 2.819274 2.493861 1.453274 0.000000 6 C 1.443590 2.435757 2.855775 2.453052 1.357831 7 H 4.602270 3.438082 2.167147 2.798617 4.229790 8 H 1.090273 2.138622 3.454243 3.930569 3.392683 9 H 2.136654 1.089054 2.181800 3.461211 3.908270 10 C 3.704062 2.466776 1.383371 2.467627 3.766656 11 C 4.218114 3.756515 2.455887 1.383852 2.466331 12 H 3.429860 3.909641 3.467394 2.180799 1.090494 13 H 2.178865 3.397958 3.942493 3.451885 2.140357 14 H 4.859077 4.624229 3.442237 2.159372 2.715592 15 S 4.792433 3.863720 2.872257 3.214121 4.343711 16 O 4.763826 4.118819 2.945848 2.568143 3.580196 17 O 6.000069 4.910486 3.923224 4.436944 5.685495 18 H 4.926327 4.217857 2.781602 2.178962 3.455694 19 H 4.054218 2.705514 2.153440 3.455850 4.637813 6 7 8 9 10 6 C 0.000000 7 H 4.933504 0.000000 8 H 2.177653 5.552011 0.000000 9 H 3.435008 3.693412 2.491251 0.000000 10 C 4.231976 1.085912 4.600399 2.673481 0.000000 11 C 3.704349 2.699759 5.307153 4.626525 2.860949 12 H 2.136879 4.938316 4.304699 4.998579 4.636360 13 H 1.087528 6.014415 2.465464 4.306792 5.317868 14 H 4.059234 3.731562 5.922871 5.566655 3.927212 15 S 5.002323 2.519030 5.687186 4.194251 2.296746 16 O 4.539728 2.871447 5.767926 4.770111 2.857237 17 O 6.344603 2.817626 6.849093 5.009531 2.908509 18 H 4.617802 2.114836 6.009164 4.920866 2.676167 19 H 4.872635 1.790232 4.771430 2.455957 1.083012 11 12 13 14 15 11 C 0.000000 12 H 2.674437 0.000000 13 H 4.601663 2.494988 0.000000 14 H 1.084741 2.475310 4.780883 0.000000 15 S 3.050102 4.950487 5.982758 3.744209 0.000000 16 O 1.994167 3.916645 5.445197 2.405178 1.470262 17 O 4.102185 6.290582 7.355149 4.801249 1.430844 18 H 1.085419 3.718381 5.570843 1.817109 2.988330 19 H 3.941759 5.583013 5.933319 5.002577 2.772007 16 17 18 19 16 O 0.000000 17 O 2.613225 0.000000 18 H 2.192552 3.696260 0.000000 19 H 3.703870 3.034847 3.706878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385246 0.6958342 0.5945628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9825764922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000205 -0.000077 -0.000119 Rot= 1.000000 0.000031 0.000004 -0.000024 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) = -0.464154529152E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317074 0.000585400 0.000061093 2 6 -0.000514253 0.000377064 0.000572040 3 6 0.000801104 0.000660948 -0.001170713 4 6 0.000317348 -0.001527275 -0.001144168 5 6 -0.001004911 -0.000076841 0.000497849 6 6 0.000018743 -0.000513025 0.000223439 7 1 0.000218761 -0.000199172 0.000137936 8 1 -0.000016116 0.000003610 0.000015957 9 1 -0.000011992 0.000025444 0.000025751 10 6 -0.003883398 0.001427908 -0.004104021 11 6 -0.006148248 -0.001621447 -0.004901803 12 1 -0.000060171 -0.000016139 0.000024212 13 1 -0.000012152 0.000030937 0.000040335 14 1 -0.000425252 -0.000160468 -0.000501739 15 16 0.004314014 -0.002398582 0.004552409 16 8 0.005681803 0.002443214 0.005274504 17 8 0.000244246 0.000821466 0.000458900 18 1 0.000297647 0.000064561 0.000183036 19 1 -0.000134248 0.000072398 -0.000245017 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148248 RMS 0.001965757 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 = 0.000005270 at pt 68 Maximum DWI gradient std dev = 0.038636566 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.53826 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768059 -1.134253 -0.431514 2 6 0 1.610037 -1.550952 0.147155 3 6 0 0.635293 -0.600500 0.654995 4 6 0 0.931721 0.805538 0.522216 5 6 0 2.169919 1.197142 -0.121943 6 6 0 3.057681 0.269871 -0.572193 7 1 0 -1.187428 -0.479456 1.825279 8 1 0 3.504172 -1.847604 -0.803102 9 1 0 1.383415 -2.610263 0.257985 10 6 0 -0.616599 -1.030105 1.083190 11 6 0 -0.047007 1.750182 0.822509 12 1 0 2.368313 2.264204 -0.226744 13 1 0 3.993991 0.557773 -1.044459 14 1 0 0.059742 2.786073 0.516642 15 16 0 -1.919990 -0.174267 -0.568780 16 8 0 -1.373488 1.200644 -0.498486 17 8 0 -3.205575 -0.643583 -0.145984 18 1 0 -0.809552 1.591611 1.579449 19 1 0 -0.860281 -2.085266 1.110132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359967 0.000000 3 C 2.452363 1.453062 0.000000 4 C 2.836288 2.480692 1.443067 0.000000 5 C 2.426728 2.817428 2.488016 1.449630 0.000000 6 C 1.440568 2.434858 2.851579 2.450383 1.360396 7 H 4.600842 3.433659 2.169453 2.799996 4.227816 8 H 1.090325 2.139798 3.451345 3.925956 3.393329 9 H 2.138049 1.088935 2.180929 3.455654 3.906311 10 C 3.709593 2.470901 1.391095 2.466085 3.765322 11 C 4.221035 3.754916 2.453426 1.392996 2.472368 12 H 3.428009 3.907711 3.462275 2.180009 1.090397 13 H 2.177514 3.398515 3.938350 3.448675 2.141745 14 H 4.858285 4.620576 3.437917 2.164000 2.717598 15 S 4.787297 3.856023 2.865095 3.206641 4.336793 16 O 4.754854 4.109690 2.934252 2.551849 3.563359 17 O 6.000548 4.909111 3.923734 4.434373 5.681969 18 H 4.926825 4.216822 2.783440 2.183503 3.453634 19 H 4.055361 2.704680 2.156021 3.451619 4.634040 6 7 8 9 10 6 C 0.000000 7 H 4.932577 0.000000 8 H 2.176321 5.548993 0.000000 9 H 3.433298 3.688628 2.491017 0.000000 10 C 4.234450 1.086166 4.605122 2.679163 0.000000 11 C 3.711550 2.697664 5.310136 4.623665 2.849980 12 H 2.138207 4.937789 4.304571 4.996541 4.634447 13 H 1.087474 6.013181 2.466579 4.306730 5.320319 14 H 4.062570 3.732511 5.922565 5.562324 3.916838 15 S 4.997447 2.522163 5.681240 4.186896 2.271627 16 O 4.528469 2.873541 5.759876 4.764008 2.837397 17 O 6.343850 2.825904 6.848516 5.008976 2.891896 18 H 4.618664 2.119561 6.009406 4.920479 2.675238 19 H 4.871070 1.788040 4.771310 2.456817 1.083269 11 12 13 14 15 11 C 0.000000 12 H 2.683080 0.000000 13 H 4.608371 2.494674 0.000000 14 H 1.085365 2.480820 4.783375 0.000000 15 S 3.024443 4.944964 5.978070 3.723048 0.000000 16 O 1.951043 3.899497 5.433342 2.366055 1.481211 17 O 4.079784 6.287286 7.354201 4.781621 1.432391 18 H 1.086084 3.716657 5.570256 1.819881 2.994376 19 H 3.931261 5.579333 5.932275 4.992856 2.755657 16 17 18 19 16 O 0.000000 17 O 2.623351 0.000000 18 H 2.188308 3.703260 0.000000 19 H 3.694352 3.026001 3.707055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508577 0.6980541 0.5956930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2709528761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.610072035869E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589718 0.001037241 0.000069305 2 6 -0.000864164 0.000707868 0.001037602 3 6 0.001421899 0.001082001 -0.002068007 4 6 0.000576972 -0.002602549 -0.002013316 5 6 -0.001679545 -0.000181653 0.000979510 6 6 0.000061985 -0.000961384 0.000377379 7 1 0.000384711 -0.000323352 0.000332870 8 1 -0.000035692 0.000000471 0.000016103 9 1 -0.000025260 0.000049165 0.000039096 10 6 -0.006848298 0.002698608 -0.007299916 11 6 -0.011123096 -0.003098294 -0.009026234 12 1 -0.000103046 -0.000032891 0.000044862 13 1 -0.000024797 0.000056009 0.000055903 14 1 -0.000732256 -0.000277462 -0.000867675 15 16 0.007482111 -0.004545480 0.007877909 16 8 0.010437645 0.004913198 0.009583841 17 8 0.000237206 0.001237923 0.000860260 18 1 0.000465333 0.000104381 0.000413545 19 1 -0.000221426 0.000136199 -0.000413039 ------------------------------------------------------------------- Cartesian Forces: Max 0.011123096 RMS 0.003548886 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016250149 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.80742 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769007 -1.132549 -0.431396 2 6 0 1.608727 -1.549761 0.148855 3 6 0 0.637573 -0.598715 0.651590 4 6 0 0.932580 0.801275 0.518906 5 6 0 2.167274 1.196773 -0.120278 6 6 0 3.057781 0.268281 -0.571563 7 1 0 -1.180627 -0.484847 1.834088 8 1 0 3.503439 -1.847721 -0.802911 9 1 0 1.382890 -2.609226 0.258686 10 6 0 -0.627841 -1.025528 1.070890 11 6 0 -0.065474 1.744845 0.807035 12 1 0 2.366336 2.263524 -0.225865 13 1 0 3.993406 0.558898 -1.043464 14 1 0 0.045471 2.780568 0.499512 15 16 0 -1.915347 -0.177198 -0.563922 16 8 0 -1.360233 1.207153 -0.486383 17 8 0 -3.205433 -0.642174 -0.144872 18 1 0 -0.803004 1.593115 1.590744 19 1 0 -0.864444 -2.082512 1.102235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362720 0.000000 3 C 2.449663 1.449266 0.000000 4 C 2.831116 2.474164 1.436873 0.000000 5 C 2.425823 2.815645 2.481842 1.445491 0.000000 6 C 1.437137 2.433935 2.846962 2.447384 1.363363 7 H 4.599081 3.428491 2.171893 2.801688 4.225616 8 H 1.090360 2.141161 3.448011 3.920931 3.394152 9 H 2.139651 1.088820 2.179915 3.449929 3.904420 10 C 3.715763 2.475319 1.399734 2.465118 3.764329 11 C 4.224617 3.753742 2.451674 1.403372 2.479003 12 H 3.426033 3.905833 3.457016 2.179108 1.090290 13 H 2.175953 3.399230 3.933813 3.445055 2.143341 14 H 4.857646 4.617194 3.434132 2.169087 2.719301 15 S 4.782618 3.848517 2.858767 3.200096 4.330406 16 O 4.746351 4.101076 2.923588 2.536204 3.546470 17 O 6.001375 4.907762 3.924913 4.432527 5.678760 18 H 4.927226 4.215823 2.785927 2.188172 3.450687 19 H 4.056651 2.703577 2.158886 3.447578 4.630287 6 7 8 9 10 6 C 0.000000 7 H 4.931375 0.000000 8 H 2.174764 5.545419 0.000000 9 H 3.431416 3.683273 2.490703 0.000000 10 C 4.237382 1.086453 4.610272 2.685296 0.000000 11 C 3.719610 2.696280 5.313718 4.621296 2.839162 12 H 2.139766 4.937397 4.304454 4.994562 4.632983 13 H 1.087447 6.011682 2.467742 4.306669 5.323234 14 H 4.066055 3.734614 5.922408 5.558468 3.907197 15 S 4.993047 2.526839 5.675475 4.179691 2.247209 16 O 4.517475 2.877448 5.752196 4.758634 2.818930 17 O 6.343410 2.835644 6.848017 5.008479 2.875590 18 H 4.619137 2.125968 6.009525 4.920588 2.675486 19 H 4.869464 1.785529 4.771070 2.457542 1.083595 11 12 13 14 15 11 C 0.000000 12 H 2.692510 0.000000 13 H 4.615768 2.494308 0.000000 14 H 1.086095 2.485944 4.785685 0.000000 15 S 2.999301 4.940063 5.973706 3.704603 0.000000 16 O 1.907471 3.882152 5.421440 2.328868 1.493517 17 O 4.057503 6.284445 7.353457 4.764323 1.433920 18 H 1.086818 3.714059 5.569040 1.822291 3.002316 19 H 3.920989 5.575824 5.931254 4.984051 2.740566 16 17 18 19 16 O 0.000000 17 O 2.634655 0.000000 18 H 2.184932 3.712215 0.000000 19 H 3.686653 3.018291 3.708456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624047 0.7001251 0.5967075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5354516841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.851366895404E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993917 0.001631317 0.000043123 2 6 -0.001323934 0.001101161 0.001649849 3 6 0.002304312 0.001479566 -0.003211941 4 6 0.001050119 -0.003860897 -0.003118244 5 6 -0.002479021 -0.000269648 0.001653558 6 6 0.000150647 -0.001611550 0.000547539 7 1 0.000614741 -0.000493108 0.000601154 8 1 -0.000063315 -0.000006396 0.000008768 9 1 -0.000040460 0.000075391 0.000046492 10 6 -0.010450021 0.004217535 -0.010944963 11 6 -0.017341856 -0.004861791 -0.014055184 12 1 -0.000150427 -0.000052964 0.000063765 13 1 -0.000044217 0.000086216 0.000062720 14 1 -0.001037384 -0.000400910 -0.001222925 15 16 0.010981047 -0.007580300 0.011605652 16 8 0.016326271 0.008531729 0.014775607 17 8 0.000108553 0.001616899 0.001370250 18 1 0.000707757 0.000194234 0.000706902 19 1 -0.000306728 0.000203515 -0.000582121 ------------------------------------------------------------------- Cartesian Forces: Max 0.017341856 RMS 0.005483062 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 = 0.000003989 at pt 69 Maximum DWI gradient std dev = 0.008388521 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07661 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770100 -1.130767 -0.431362 2 6 0 1.607329 -1.548580 0.150648 3 6 0 0.640123 -0.597137 0.648089 4 6 0 0.933769 0.797092 0.515510 5 6 0 2.164658 1.196482 -0.118433 6 6 0 3.057961 0.266489 -0.570977 7 1 0 -1.173144 -0.490660 1.843180 8 1 0 3.502622 -1.847898 -0.802897 9 1 0 1.382391 -2.608262 0.259203 10 6 0 -0.639073 -1.020996 1.059110 11 6 0 -0.084247 1.739578 0.791614 12 1 0 2.364488 2.262862 -0.225090 13 1 0 3.992754 0.560006 -1.042750 14 1 0 0.032592 2.775582 0.484245 15 16 0 -1.910964 -0.180380 -0.559294 16 8 0 -1.346883 1.214431 -0.474365 17 8 0 -3.205443 -0.640954 -0.143738 18 1 0 -0.795418 1.595479 1.601840 19 1 0 -0.868218 -2.079920 1.095033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365775 0.000000 3 C 2.446789 1.445053 0.000000 4 C 2.825831 2.467586 1.430971 0.000000 5 C 2.424990 2.813962 2.475647 1.441000 0.000000 6 C 1.433416 2.433013 2.842166 2.444214 1.366628 7 H 4.597005 3.422702 2.174285 2.803586 4.223185 8 H 1.090368 2.142657 3.444367 3.915760 3.395127 9 H 2.141403 1.088718 2.178719 3.444327 3.902643 10 C 3.722367 2.479913 1.408878 2.464706 3.763605 11 C 4.228694 3.752898 2.450622 1.414521 2.486103 12 H 3.424002 3.904044 3.451880 2.178056 1.090172 13 H 2.174257 3.400087 3.929129 3.441188 2.145088 14 H 4.857145 4.614050 3.430915 2.174287 2.720750 15 S 4.778281 3.841142 2.852982 3.194239 4.324442 16 O 4.738286 4.092949 2.913739 2.520992 3.529579 17 O 6.002480 4.906446 3.926485 4.431214 5.675807 18 H 4.927398 4.214767 2.788904 2.192629 3.446822 19 H 4.058095 2.702317 2.161828 3.443865 4.626624 6 7 8 9 10 6 C 0.000000 7 H 4.929876 0.000000 8 H 2.173049 5.541354 0.000000 9 H 3.429420 3.677497 2.490299 0.000000 10 C 4.240620 1.086855 4.615677 2.691762 0.000000 11 C 3.728285 2.695450 5.317714 4.619329 2.828455 12 H 2.141506 4.937050 4.304365 4.992685 4.631876 13 H 1.087457 6.009908 2.468960 4.306623 5.326463 14 H 4.069631 3.737492 5.922366 5.555032 3.898155 15 S 4.988992 2.532298 5.669821 4.172617 2.223415 16 O 4.506725 2.882453 5.744867 4.753950 2.801727 17 O 6.343202 2.846167 6.847579 5.008082 2.859638 18 H 4.619077 2.133752 6.009389 4.921074 2.676741 19 H 4.867865 1.782821 4.770768 2.458252 1.084028 11 12 13 14 15 11 C 0.000000 12 H 2.702557 0.000000 13 H 4.623659 2.493900 0.000000 14 H 1.086937 2.490738 4.787836 0.000000 15 S 2.974573 4.935647 5.969572 3.688373 0.000000 16 O 1.863527 3.864663 5.409534 2.293268 1.506950 17 O 4.035304 6.281950 7.352861 4.748889 1.435441 18 H 1.087656 3.710536 5.567105 1.824079 3.011415 19 H 3.910913 5.572511 5.930294 4.975985 2.726237 16 17 18 19 16 O 0.000000 17 O 2.646887 0.000000 18 H 2.181728 3.722485 0.000000 19 H 3.680337 3.011278 3.710891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732643 0.7020835 0.5976243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7825700851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120130927529E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001480808 0.002269557 0.000005722 2 6 -0.001829550 0.001481232 0.002332011 3 6 0.003208044 0.001654981 -0.004482523 4 6 0.001577178 -0.004976142 -0.004375251 5 6 -0.003292841 -0.000306070 0.002434795 6 6 0.000268086 -0.002357732 0.000735670 7 1 0.000867043 -0.000682159 0.000867922 8 1 -0.000094822 -0.000016678 -0.000003442 9 1 -0.000051983 0.000097532 0.000047666 10 6 -0.014184739 0.005777324 -0.014599681 11 6 -0.024030901 -0.006762362 -0.019440231 12 1 -0.000196172 -0.000071517 0.000079024 13 1 -0.000068806 0.000119220 0.000061465 14 1 -0.001308883 -0.000512820 -0.001524863 15 16 0.014527281 -0.011160930 0.015401469 16 8 0.022622800 0.012870054 0.020305773 17 8 -0.000084941 0.001983177 0.001932941 18 1 0.000990719 0.000324745 0.000980155 19 1 -0.000398321 0.000268588 -0.000758622 ------------------------------------------------------------------- Cartesian Forces: Max 0.024030901 RMS 0.007550082 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 = 0.000001677 at pt 25 Maximum DWI gradient std dev = 0.005520113 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34581 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771295 -1.128967 -0.431363 2 6 0 1.605892 -1.547438 0.152500 3 6 0 0.642679 -0.595906 0.644511 4 6 0 0.935051 0.793211 0.512010 5 6 0 2.162097 1.196268 -0.116463 6 6 0 3.058189 0.264588 -0.570394 7 1 0 -1.165347 -0.496702 1.852013 8 1 0 3.501745 -1.848123 -0.802996 9 1 0 1.381954 -2.607393 0.259585 10 6 0 -0.650174 -1.016510 1.047712 11 6 0 -0.103183 1.734263 0.776160 12 1 0 2.362735 2.262239 -0.224394 13 1 0 3.992047 0.561122 -1.042241 14 1 0 0.020763 2.770963 0.470461 15 16 0 -1.906718 -0.183770 -0.554797 16 8 0 -1.333477 1.222317 -0.462353 17 8 0 -3.205545 -0.639825 -0.142580 18 1 0 -0.787116 1.598529 1.612190 19 1 0 -0.871906 -2.077436 1.088040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369007 0.000000 3 C 2.443904 1.440579 0.000000 4 C 2.820729 2.461282 1.425722 0.000000 5 C 2.424253 2.812405 2.469737 1.436341 0.000000 6 C 1.429557 2.432114 2.837452 2.441056 1.370059 7 H 4.594640 3.416453 2.176433 2.805558 4.220536 8 H 1.090345 2.144211 3.440578 3.910729 3.396218 9 H 2.143227 1.088633 2.177333 3.439120 3.901009 10 C 3.729177 2.484577 1.418079 2.464753 3.763052 11 C 4.233063 3.752259 2.450169 1.425933 2.493533 12 H 3.421992 3.902370 3.447111 2.176836 1.090045 13 H 2.172512 3.401054 3.924553 3.437264 2.146903 14 H 4.856765 4.611107 3.428247 2.179254 2.722031 15 S 4.774144 3.833835 2.847389 3.188765 4.318785 16 O 4.730608 4.085275 2.904526 2.505940 3.512742 17 O 6.003772 4.905177 3.928138 4.430194 5.673051 18 H 4.927234 4.213583 2.792178 2.196541 3.442079 19 H 4.059692 2.701040 2.164629 3.440570 4.623109 6 7 8 9 10 6 C 0.000000 7 H 4.928069 0.000000 8 H 2.171266 5.536890 0.000000 9 H 3.427376 3.671455 2.489795 0.000000 10 C 4.243988 1.087430 4.621161 2.698444 0.000000 11 C 3.737302 2.694968 5.321910 4.617625 2.817746 12 H 2.143357 4.936656 4.304323 4.990940 4.630990 13 H 1.087503 6.007862 2.470243 4.306603 5.329826 14 H 4.073235 3.740745 5.922405 5.551938 3.889515 15 S 4.985135 2.537773 5.664199 4.165638 2.200090 16 O 4.496182 2.887833 5.737858 4.749889 2.785597 17 O 6.343134 2.856798 6.847180 5.007815 2.844048 18 H 4.618380 2.142560 6.008898 4.921807 2.678772 19 H 4.866326 1.780023 4.770474 2.459081 1.084599 11 12 13 14 15 11 C 0.000000 12 H 2.713046 0.000000 13 H 4.631819 2.493457 0.000000 14 H 1.087916 2.495286 4.789859 0.000000 15 S 2.950091 4.931567 5.965559 3.673797 0.000000 16 O 1.819238 3.847083 5.397653 2.258852 1.521260 17 O 4.013107 6.279682 7.352346 4.734803 1.436962 18 H 1.088638 3.706091 5.564406 1.825052 3.020916 19 H 3.900930 5.569395 5.929429 4.968424 2.712143 16 17 18 19 16 O 0.000000 17 O 2.659787 0.000000 18 H 2.178021 3.733396 0.000000 19 H 3.674933 3.004501 3.714114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835998 0.7039736 0.5984678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0202550709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165851090646E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001951923 0.002806285 -0.000001459 2 6 -0.002266184 0.001760763 0.002961387 3 6 0.003784663 0.001473854 -0.005697533 4 6 0.001883376 -0.005606279 -0.005632415 5 6 -0.003969059 -0.000282378 0.003183881 6 6 0.000380788 -0.003019777 0.000946298 7 1 0.001083325 -0.000852242 0.001050411 8 1 -0.000124075 -0.000029043 -0.000015829 9 1 -0.000054471 0.000109925 0.000045232 10 6 -0.017410847 0.007160643 -0.017821259 11 6 -0.030112059 -0.008635631 -0.024467215 12 1 -0.000233798 -0.000083790 0.000091215 13 1 -0.000095207 0.000151605 0.000056165 14 1 -0.001518644 -0.000601202 -0.001741935 15 16 0.017854114 -0.014724616 0.018922482 16 8 0.028350830 0.017198885 0.025449686 17 8 -0.000257849 0.002377164 0.002473831 18 1 0.001256385 0.000468139 0.001144242 19 1 -0.000503212 0.000327697 -0.000947186 ------------------------------------------------------------------- Cartesian Forces: Max 0.030112059 RMS 0.009457562 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 = 0.000004935 at pt 27 Maximum DWI gradient std dev = 0.004461762 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61502 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772548 -1.127203 -0.431355 2 6 0 1.604468 -1.546363 0.154378 3 6 0 0.645011 -0.595091 0.640863 4 6 0 0.936205 0.789781 0.508386 5 6 0 2.159621 1.196123 -0.114416 6 6 0 3.058438 0.262667 -0.569780 7 1 0 -1.157554 -0.502809 1.860151 8 1 0 3.500831 -1.848391 -0.803149 9 1 0 1.381612 -2.606634 0.259885 10 6 0 -0.661065 -1.012056 1.036539 11 6 0 -0.122151 1.728796 0.760600 12 1 0 2.361053 2.261666 -0.223735 13 1 0 3.991289 0.562266 -1.041858 14 1 0 0.009719 2.766587 0.457828 15 16 0 -1.902494 -0.187331 -0.550330 16 8 0 -1.320065 1.230666 -0.450284 17 8 0 -3.205685 -0.638697 -0.141395 18 1 0 -0.778420 1.602077 1.621363 19 1 0 -0.875760 -2.074996 1.080863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372293 0.000000 3 C 2.441149 1.436017 0.000000 4 C 2.816043 2.455497 1.421342 0.000000 5 C 2.423628 2.810992 2.464333 1.431693 0.000000 6 C 1.425705 2.431260 2.833026 2.438066 1.373524 7 H 4.592012 3.409902 2.178170 2.807470 4.217694 8 H 1.090293 2.145757 3.436806 3.906070 3.397391 9 H 2.145049 1.088564 2.175783 3.434498 3.899534 10 C 3.735996 2.489243 1.426974 2.465124 3.762582 11 C 4.237542 3.751717 2.450168 1.437177 2.501175 12 H 3.420068 3.900831 3.442875 2.175463 1.089912 13 H 2.170794 3.402089 3.920280 3.433447 2.148704 14 H 4.856487 4.608345 3.426072 2.183734 2.723215 15 S 4.770067 3.826534 2.841653 3.183369 4.313322 16 O 4.723281 4.078039 2.895775 2.490819 3.496029 17 O 6.005163 4.903969 3.929592 4.429223 5.670433 18 H 4.926662 4.212230 2.795547 2.199655 3.436541 19 H 4.061437 2.699882 2.167133 3.437717 4.619790 6 7 8 9 10 6 C 0.000000 7 H 4.925963 0.000000 8 H 2.169502 5.532116 0.000000 9 H 3.425344 3.665282 2.489189 0.000000 10 C 4.247339 1.088196 4.626585 2.705254 0.000000 11 C 3.746410 2.694650 5.326122 4.616056 2.806928 12 H 2.145248 4.936143 4.304345 4.989343 4.630200 13 H 1.087579 6.005550 2.471598 4.306609 5.333162 14 H 4.076798 3.744060 5.922495 5.549124 3.881108 15 S 4.981338 2.542614 5.658530 4.158705 2.177033 16 O 4.485821 2.893002 5.731156 4.746396 2.770330 17 O 6.343123 2.866966 6.846797 5.007703 2.828784 18 H 4.616991 2.152048 6.007993 4.922663 2.681322 19 H 4.864896 1.777208 4.770262 2.460157 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.723815 0.000000 13 H 4.640046 2.492981 0.000000 14 H 1.089068 2.499649 4.791763 0.000000 15 S 2.925697 4.927686 5.961558 3.660406 0.000000 16 O 1.774647 3.829480 5.385833 2.225319 1.536212 17 O 3.990840 6.277537 7.351842 4.721636 1.438494 18 H 1.089798 3.700775 5.560942 1.825118 3.030144 19 H 3.890929 5.566469 5.928681 4.961166 2.697824 16 17 18 19 16 O 0.000000 17 O 2.673106 0.000000 18 H 2.173257 3.744329 0.000000 19 H 3.670044 2.997569 3.717860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935883 0.7058369 0.5992622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2559837498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.220636203000E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002315943 0.003132121 0.000056552 2 6 -0.002539996 0.001881240 0.003433479 3 6 0.003810445 0.000964021 -0.006716928 4 6 0.001768986 -0.005621571 -0.006750186 5 6 -0.004401388 -0.000211177 0.003778838 6 6 0.000458747 -0.003448262 0.001181102 7 1 0.001218549 -0.000973772 0.001101992 8 1 -0.000145700 -0.000041393 -0.000023592 9 1 -0.000045379 0.000110009 0.000043391 10 6 -0.019682539 0.008213544 -0.020329211 11 6 -0.034675099 -0.010295809 -0.028502667 12 1 -0.000259037 -0.000087489 0.000102746 13 1 -0.000119478 0.000180117 0.000052088 14 1 -0.001647074 -0.000658753 -0.001859631 15 16 0.020776292 -0.017776748 0.021934028 16 8 0.032667621 0.020830368 0.029555881 17 8 -0.000331028 0.002832295 0.002931483 18 1 0.001451228 0.000593711 0.001153075 19 1 -0.000621093 0.000377549 -0.001142439 ------------------------------------------------------------------- Cartesian Forces: Max 0.034675099 RMS 0.010962528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006881 at pt 28 Maximum DWI gradient std dev = 0.003721976 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88424 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773824 -1.125517 -0.431298 2 6 0 1.603096 -1.545381 0.156255 3 6 0 0.646959 -0.594698 0.637128 4 6 0 0.937058 0.786859 0.504610 5 6 0 2.157246 1.196040 -0.112325 6 6 0 3.058690 0.260798 -0.569101 7 1 0 -1.150009 -0.508876 1.867295 8 1 0 3.499907 -1.848695 -0.803309 9 1 0 1.381395 -2.605996 0.260155 10 6 0 -0.671720 -1.007617 1.025435 11 6 0 -0.141023 1.723122 0.744905 12 1 0 2.359429 2.261155 -0.223067 13 1 0 3.990483 0.563451 -1.041531 14 1 0 -0.000696 2.762390 0.446111 15 16 0 -1.898186 -0.191046 -0.545798 16 8 0 -1.306719 1.239359 -0.438137 17 8 0 -3.205810 -0.637494 -0.140175 18 1 0 -0.769613 1.605960 1.629075 19 1 0 -0.879972 -2.072546 1.073222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375539 0.000000 3 C 2.438618 1.431515 0.000000 4 C 2.811905 2.450368 1.417892 0.000000 5 C 2.423126 2.809735 2.459551 1.427198 0.000000 6 C 1.421973 2.430469 2.829012 2.435347 1.376926 7 H 4.589144 3.403173 2.179397 2.809215 4.214685 8 H 1.090219 2.147244 3.433174 3.901921 3.398619 9 H 2.146808 1.088508 2.174126 3.430548 3.898226 10 C 3.742692 2.493883 1.435339 2.465679 3.762134 11 C 4.241995 3.751209 2.450473 1.447960 2.508923 12 H 3.418279 3.899442 3.439242 2.173983 1.089776 13 H 2.169161 3.403158 3.916422 3.429849 2.150431 14 H 4.856298 4.605764 3.424322 2.187585 2.724338 15 S 4.765923 3.819173 2.835492 3.177777 4.307950 16 O 4.716302 4.071253 2.887354 2.475493 3.479523 17 O 6.006575 4.902826 3.930631 4.428080 5.667892 18 H 4.925652 4.210689 2.798844 2.201835 3.430308 19 H 4.063332 2.698954 2.169270 3.435275 4.616695 6 7 8 9 10 6 C 0.000000 7 H 4.923573 0.000000 8 H 2.167830 5.527112 0.000000 9 H 3.423374 3.659073 2.488484 0.000000 10 C 4.250574 1.089143 4.631867 2.712148 0.000000 11 C 3.755418 2.694369 5.330217 4.614541 2.795938 12 H 2.147123 4.935468 4.304445 4.987907 4.629416 13 H 1.087671 6.002984 2.473027 4.306637 5.336360 14 H 4.080253 3.747248 5.922616 5.546560 3.872835 15 S 4.977482 2.546332 5.652745 4.151770 2.154016 16 O 4.475659 2.897568 5.724777 4.743450 2.755752 17 O 6.343096 2.876247 6.846415 5.007765 2.813762 18 H 4.614905 2.161939 6.006658 4.923550 2.684167 19 H 4.863618 1.774412 4.770201 2.461590 1.086152 11 12 13 14 15 11 C 0.000000 12 H 2.734723 0.000000 13 H 4.648175 2.492473 0.000000 14 H 1.090435 2.503842 4.793529 0.000000 15 S 2.901306 4.923894 5.957470 3.647895 0.000000 16 O 1.729874 3.811950 5.374131 2.192536 1.551606 17 O 3.968475 6.275422 7.351282 4.709108 1.440044 18 H 1.091151 3.694674 5.556751 1.824272 3.038582 19 H 3.880841 5.563726 5.928068 4.954089 2.682914 16 17 18 19 16 O 0.000000 17 O 2.686616 0.000000 18 H 2.167082 3.754782 0.000000 19 H 3.665383 2.990189 3.721902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033839 0.7077076 0.6000278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4956220985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.281797298622E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002525855 0.003214474 0.000194098 2 6 -0.002620150 0.001830417 0.003699841 3 6 0.003275463 0.000276073 -0.007491990 4 6 0.001206345 -0.005130221 -0.007651573 5 6 -0.004567714 -0.000113863 0.004158369 6 6 0.000487228 -0.003583527 0.001436883 7 1 0.001255773 -0.001035717 0.001023473 8 1 -0.000156440 -0.000051554 -0.000023447 9 1 -0.000025372 0.000098470 0.000045953 10 6 -0.020873633 0.008866085 -0.022036295 11 6 -0.037211985 -0.011539165 -0.031115974 12 1 -0.000270603 -0.000083098 0.000116380 13 1 -0.000138500 0.000202459 0.000053584 14 1 -0.001683882 -0.000680186 -0.001878306 15 16 0.023195530 -0.020055943 0.024325396 16 8 0.035060257 0.023330278 0.032180540 17 8 -0.000259983 0.003360405 0.003276847 18 1 0.001545770 0.000680135 0.001016532 19 1 -0.000743961 0.000414477 -0.001330310 ------------------------------------------------------------------- Cartesian Forces: Max 0.037211985 RMS 0.011930745 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 = 0.000007630 at pt 19 Maximum DWI gradient std dev = 0.003120438 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15346 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775099 -1.123933 -0.431156 2 6 0 1.601798 -1.544512 0.158118 3 6 0 0.648418 -0.594689 0.633257 4 6 0 0.937491 0.784430 0.500637 5 6 0 2.154969 1.196012 -0.110208 6 6 0 3.058930 0.259028 -0.568326 7 1 0 -1.142883 -0.514851 1.873260 8 1 0 3.498997 -1.849028 -0.803430 9 1 0 1.381329 -2.605487 0.260447 10 6 0 -0.682171 -1.003176 1.014238 11 6 0 -0.159670 1.717248 0.729103 12 1 0 2.357852 2.260712 -0.222339 13 1 0 3.989634 0.564689 -1.041191 14 1 0 -0.010533 2.758366 0.435159 15 16 0 -1.893694 -0.194920 -0.541110 16 8 0 -1.293543 1.248305 -0.425934 17 8 0 -3.205873 -0.636141 -0.138910 18 1 0 -0.760918 1.610045 1.635185 19 1 0 -0.884686 -2.070049 1.064906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378683 0.000000 3 C 2.436359 1.427183 0.000000 4 C 2.808361 2.445934 1.415317 0.000000 5 C 2.422749 2.808642 2.455412 1.422949 0.000000 6 C 1.418434 2.429755 2.825456 2.432946 1.380201 7 H 4.586055 3.396349 2.180078 2.810727 4.211535 8 H 1.090129 2.148644 3.429758 3.898334 3.399888 9 H 2.148467 1.088460 2.172430 3.427276 3.897088 10 C 3.749195 2.498500 1.443079 2.466298 3.761671 11 C 4.246337 3.750715 2.450968 1.458118 2.516681 12 H 3.416653 3.898217 3.436208 2.172447 1.089643 13 H 2.167644 3.404237 3.913011 3.426528 2.152044 14 H 4.856181 4.603381 3.422929 2.190767 2.725394 15 S 4.761595 3.811664 2.828655 3.171747 4.302563 16 O 4.709712 4.064965 2.879189 2.459925 3.463330 17 O 6.007943 4.901741 3.931097 4.426569 5.665354 18 H 4.924207 4.208964 2.801953 2.203051 3.423480 19 H 4.065387 2.698343 2.171041 3.433189 4.613844 6 7 8 9 10 6 C 0.000000 7 H 4.920920 0.000000 8 H 2.166295 5.521934 0.000000 9 H 3.421498 3.652885 2.487686 0.000000 10 C 4.253646 1.090245 4.636977 2.719124 0.000000 11 C 3.764188 2.694080 5.334119 4.613063 2.784782 12 H 2.148943 4.934616 4.304631 4.986639 4.628588 13 H 1.087769 6.000180 2.474528 4.306684 5.339359 14 H 4.083537 3.750241 5.922752 5.544251 3.864664 15 S 4.973459 2.548579 5.646770 4.144768 2.130768 16 O 4.465754 2.901329 5.718778 4.741073 2.741722 17 O 6.342987 2.884349 6.846019 5.008017 2.798846 18 H 4.612152 2.172040 6.004907 4.924412 2.687135 19 H 4.862525 1.771650 4.770347 2.463468 1.087106 11 12 13 14 15 11 C 0.000000 12 H 2.745635 0.000000 13 H 4.656077 2.491932 0.000000 14 H 1.092050 2.507830 4.795118 0.000000 15 S 2.876920 4.920101 5.953204 3.636111 0.000000 16 O 1.685137 3.794615 5.362633 2.160528 1.567274 17 O 3.946041 6.273257 7.350607 4.697067 1.441615 18 H 1.092692 3.687884 5.551891 1.822576 3.045873 19 H 3.870663 5.561165 5.927604 4.947153 2.667113 16 17 18 19 16 O 0.000000 17 O 2.700098 0.000000 18 H 2.159342 3.764382 0.000000 19 H 3.660771 2.982142 3.726075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131118 0.7096138 0.6007807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7433738659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.346191656012E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002576459 0.003080327 0.000408039 2 6 -0.002529303 0.001631301 0.003760957 3 6 0.002312229 -0.000420280 -0.008043522 4 6 0.000303723 -0.004351107 -0.008315929 5 6 -0.004506522 -0.000011026 0.004315400 6 6 0.000465215 -0.003442643 0.001706864 7 1 0.001201454 -0.001042397 0.000844960 8 1 -0.000155149 -0.000057719 -0.000013628 9 1 0.000002697 0.000078010 0.000055451 10 6 -0.021078727 0.009107726 -0.022973134 11 6 -0.037545315 -0.012162578 -0.032049712 12 1 -0.000269371 -0.000072692 0.000134288 13 1 -0.000150336 0.000217355 0.000063345 14 1 -0.001626626 -0.000661161 -0.001806363 15 16 0.025063368 -0.021511907 0.026052645 16 8 0.035296310 0.024510969 0.033062727 17 8 -0.000036986 0.003953933 0.003510696 18 1 0.001536202 0.000718786 0.000781040 19 1 -0.000859321 0.000435102 -0.001494126 ------------------------------------------------------------------- Cartesian Forces: Max 0.037545315 RMS 0.012315616 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 = 0.000007771 at pt 19 Maximum DWI gradient std dev = 0.002780577 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42268 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776363 -1.122462 -0.430890 2 6 0 1.600580 -1.543770 0.159964 3 6 0 0.649317 -0.595014 0.629162 4 6 0 0.937417 0.782433 0.496396 5 6 0 2.152772 1.196032 -0.108067 6 6 0 3.059146 0.257389 -0.567414 7 1 0 -1.136293 -0.520742 1.877937 8 1 0 3.498128 -1.849380 -0.803460 9 1 0 1.381442 -2.605117 0.260820 10 6 0 -0.692507 -0.998709 1.002756 11 6 0 -0.177939 1.711243 0.713282 12 1 0 2.356312 2.260339 -0.221488 13 1 0 3.988743 0.565993 -1.040768 14 1 0 -0.019764 2.754553 0.424887 15 16 0 -1.888909 -0.198993 -0.536164 16 8 0 -1.280689 1.257439 -0.413744 17 8 0 -3.205827 -0.634558 -0.137576 18 1 0 -0.752491 1.614236 1.639674 19 1 0 -0.890029 -2.067486 1.055722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381693 0.000000 3 C 2.434386 1.423090 0.000000 4 C 2.805389 2.442170 1.413502 0.000000 5 C 2.422497 2.807716 2.451882 1.418988 0.000000 6 C 1.415130 2.429129 2.822350 2.430863 1.383317 7 H 4.582753 3.389467 2.180220 2.811973 4.208262 8 H 1.090029 2.149948 3.426597 3.895293 3.401189 9 H 2.150008 1.088416 2.170759 3.424638 3.896121 10 C 3.755491 2.503125 1.450184 2.466885 3.761174 11 C 4.250519 3.750253 2.451582 1.467564 2.524335 12 H 3.415206 3.897164 3.433727 2.170905 1.089515 13 H 2.166263 3.405316 3.910034 3.423494 2.153525 14 H 4.856122 4.601226 3.421842 2.193301 2.726342 15 S 4.756956 3.803886 2.820888 3.165042 4.297039 16 O 4.703604 4.059264 2.871265 2.444172 3.447587 17 O 6.009216 4.900689 3.930851 4.424506 5.662730 18 H 4.922354 4.207076 2.804816 2.203354 3.416145 19 H 4.067619 2.698110 2.172491 3.431391 4.611247 6 7 8 9 10 6 C 0.000000 7 H 4.918021 0.000000 8 H 2.164924 5.516614 0.000000 9 H 3.419737 3.646735 2.486803 0.000000 10 C 4.256538 1.091485 4.641927 2.726221 0.000000 11 C 3.772610 2.693812 5.337791 4.611654 2.773521 12 H 2.150686 4.933588 4.304907 4.985545 4.627685 13 H 1.087865 5.997151 2.476094 4.306749 5.342133 14 H 4.086585 3.753072 5.922888 5.542234 3.856617 15 S 4.969155 2.549085 5.640513 4.137609 2.106940 16 O 4.456218 2.904235 5.713256 4.739337 2.728120 17 O 6.342730 2.891058 6.845598 5.008479 2.783836 18 H 4.608780 2.182248 6.002775 4.925226 2.690121 19 H 4.861646 1.768926 4.770750 2.465867 1.088166 11 12 13 14 15 11 C 0.000000 12 H 2.756397 0.000000 13 H 4.663638 2.491357 0.000000 14 H 1.093932 2.511530 4.796464 0.000000 15 S 2.852637 4.916221 5.948665 3.625018 0.000000 16 O 1.640787 3.777637 5.351464 2.129456 1.583071 17 O 3.923628 6.270954 7.349756 4.685450 1.443213 18 H 1.094406 3.680493 5.546430 1.820143 3.051805 19 H 3.860458 5.558783 5.927301 4.940383 2.650118 16 17 18 19 16 O 0.000000 17 O 2.713316 0.000000 18 H 2.150075 3.772871 0.000000 19 H 3.656102 2.973242 3.730282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228744 0.7115821 0.6015341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0021134836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.410585961306E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484542 0.002782355 0.000687301 2 6 -0.002314288 0.001322908 0.003640884 3 6 0.001094141 -0.001000632 -0.008419879 4 6 -0.000773433 -0.003495920 -0.008748447 5 6 -0.004275649 0.000080522 0.004269519 6 6 0.000398859 -0.003080572 0.001982639 7 1 0.001074078 -0.001005902 0.000605036 8 1 -0.000141882 -0.000058647 0.000006886 9 1 0.000035030 0.000051935 0.000073200 10 6 -0.020467758 0.008954301 -0.023203490 11 6 -0.035671756 -0.011985000 -0.031150332 12 1 -0.000257062 -0.000058639 0.000157908 13 1 -0.000153928 0.000224184 0.000082804 14 1 -0.001478692 -0.000599232 -0.001654778 15 16 0.026341954 -0.022210016 0.027078606 16 8 0.033302381 0.024336653 0.032053788 17 8 0.000321060 0.004594901 0.003651815 18 1 0.001436127 0.000710632 0.000505272 19 1 -0.000953723 0.000436169 -0.001618733 ------------------------------------------------------------------- Cartesian Forces: Max 0.035671756 RMS 0.012117539 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= -0.0011138384 Current lowest Hessian eigenvalue = 0.0002116190 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007732 at pt 29 Maximum DWI gradient std dev = 0.002569480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69189 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777610 -1.121104 -0.430451 2 6 0 1.599436 -1.543171 0.161799 3 6 0 0.649586 -0.595622 0.624700 4 6 0 0.936758 0.780781 0.491774 5 6 0 2.150619 1.196094 -0.105890 6 6 0 3.059328 0.255902 -0.566312 7 1 0 -1.130319 -0.526617 1.881245 8 1 0 3.497332 -1.849734 -0.803326 9 1 0 1.381763 -2.604899 0.261350 10 6 0 -0.702869 -0.994191 0.990740 11 6 0 -0.195614 1.705252 0.697608 12 1 0 2.354796 2.260038 -0.220425 13 1 0 3.987814 0.567381 -1.040171 14 1 0 -0.028290 2.751039 0.415262 15 16 0 -1.883688 -0.203345 -0.530837 16 8 0 -1.268385 1.266716 -0.401699 17 8 0 -3.205618 -0.632637 -0.136133 18 1 0 -0.744425 1.618478 1.642623 19 1 0 -0.896134 -2.064849 1.045443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384556 0.000000 3 C 2.432685 1.419274 0.000000 4 C 2.802927 2.439011 1.412311 0.000000 5 C 2.422367 2.806962 2.448900 1.415326 0.000000 6 C 1.412079 2.428599 2.819656 2.429062 1.386254 7 H 4.579221 3.382519 2.179846 2.812957 4.204878 8 H 1.089926 2.151153 3.423698 3.892740 3.402517 9 H 2.151424 1.088374 2.169170 3.422565 3.895325 10 C 3.761598 2.507813 1.456700 2.467361 3.760630 11 C 4.254511 3.749872 2.452285 1.476239 2.531731 12 H 3.413943 3.896288 3.431730 2.169392 1.089396 13 H 2.165026 3.406393 3.907447 3.420722 2.154866 14 H 4.856109 4.599345 3.421041 2.195243 2.727105 15 S 4.751848 3.795660 2.811872 3.157397 4.291229 16 O 4.698147 4.054305 2.863636 2.428391 3.432503 17 O 6.010344 4.899630 3.929737 4.421684 5.659898 18 H 4.920129 4.205062 2.807432 2.202854 3.408370 19 H 4.070051 2.698304 2.173685 3.429819 4.608908 6 7 8 9 10 6 C 0.000000 7 H 4.914877 0.000000 8 H 2.163730 5.511145 0.000000 9 H 3.418103 3.640586 2.485848 0.000000 10 C 4.259256 1.092858 4.646752 2.733510 0.000000 11 C 3.780576 2.693680 5.341215 4.610405 2.762286 12 H 2.152339 4.932392 4.305275 4.984628 4.626688 13 H 1.087957 5.993897 2.477724 4.306834 5.344681 14 H 4.089326 3.755876 5.923013 5.540579 3.848764 15 S 4.964431 2.547589 5.633846 4.130157 2.082059 16 O 4.447239 2.906362 5.708381 4.738388 2.714847 17 O 6.342247 2.896190 6.845144 5.009178 2.768450 18 H 4.604839 2.192554 6.000305 4.926002 2.693087 19 H 4.861000 1.766229 4.771453 2.468860 1.089336 11 12 13 14 15 11 C 0.000000 12 H 2.766796 0.000000 13 H 4.670728 2.490747 0.000000 14 H 1.096078 2.514812 4.797473 0.000000 15 S 2.828676 4.912164 5.943735 3.614690 0.000000 16 O 1.597380 3.761248 5.340819 2.099636 1.598860 17 O 3.901406 6.268403 7.348659 4.674260 1.444846 18 H 1.096256 3.672562 5.540422 1.817129 3.056286 19 H 3.850374 5.556584 5.927173 4.933869 2.631562 16 17 18 19 16 O 0.000000 17 O 2.725975 0.000000 18 H 2.139514 3.780074 0.000000 19 H 3.651317 2.963286 3.734507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327586 0.7136421 0.6023002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2736257635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.471835808167E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002273561 0.002375302 0.001019502 2 6 -0.002025841 0.000946464 0.003367223 3 6 -0.000222110 -0.001400277 -0.008667722 4 6 -0.001856856 -0.002714936 -0.008954018 5 6 -0.003925051 0.000147508 0.004044887 6 6 0.000297446 -0.002561255 0.002254353 7 1 0.000895512 -0.000940368 0.000339740 8 1 -0.000117107 -0.000053578 0.000039209 9 1 0.000067657 0.000023416 0.000099544 10 6 -0.019191646 0.008422455 -0.022769231 11 6 -0.031676930 -0.010872226 -0.028342717 12 1 -0.000235324 -0.000042976 0.000188049 13 1 -0.000148419 0.000222498 0.000112745 14 1 -0.001248159 -0.000494433 -0.001435010 15 16 0.026976237 -0.022248535 0.027333067 16 8 0.029099554 0.022853345 0.029089537 17 8 0.000783467 0.005260936 0.003727326 18 1 0.001267891 0.000662206 0.000244678 19 1 -0.001013882 0.000414455 -0.001691161 ------------------------------------------------------------------- Cartesian Forces: Max 0.031676930 RMS 0.011364591 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 = 0.000007636 at pt 29 Maximum DWI gradient std dev = 0.002593677 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 2.96106 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778840 -1.119856 -0.429758 2 6 0 1.598345 -1.542735 0.163635 3 6 0 0.649117 -0.596478 0.619638 4 6 0 0.935427 0.779369 0.486598 5 6 0 2.148466 1.196192 -0.103655 6 6 0 3.059463 0.254586 -0.564935 7 1 0 -1.125033 -0.532625 1.883081 8 1 0 3.496656 -1.850069 -0.802907 9 1 0 1.382331 -2.604854 0.262149 10 6 0 -0.713453 -0.989593 0.977851 11 6 0 -0.212347 1.699525 0.682381 12 1 0 2.353292 2.259811 -0.219014 13 1 0 3.986860 0.568879 -1.039265 14 1 0 -0.035916 2.747975 0.406313 15 16 0 -1.877836 -0.208116 -0.524966 16 8 0 -1.257010 1.276100 -0.390030 17 8 0 -3.205168 -0.630215 -0.134507 18 1 0 -0.736747 1.622752 1.644204 19 1 0 -0.903165 -2.062152 1.033748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387267 0.000000 3 C 2.431230 1.415760 0.000000 4 C 2.800882 2.436378 1.411605 0.000000 5 C 2.422353 2.806385 2.446398 1.411951 0.000000 6 C 1.409295 2.428177 2.817320 2.427479 1.388999 7 H 4.575401 3.375442 2.178985 2.813714 4.201396 8 H 1.089821 2.152265 3.421053 3.890587 3.403862 9 H 2.152717 1.088330 2.167712 3.420974 3.894704 10 C 3.767552 2.512633 1.462687 2.467664 3.760039 11 C 4.258282 3.749661 2.453097 1.484049 2.538629 12 H 3.412866 3.895603 3.430150 2.167934 1.089287 13 H 2.163940 3.407475 3.905194 3.418158 2.156056 14 H 4.856129 4.597815 3.420547 2.196671 2.727567 15 S 4.746048 3.786716 2.801148 3.148465 4.284937 16 O 4.693642 4.050362 2.856449 2.412882 3.418430 17 O 6.011263 4.898502 3.927517 4.417830 5.656688 18 H 4.917578 4.202981 2.809864 2.201706 3.400209 19 H 4.072706 2.698971 2.174688 3.428416 4.606836 6 7 8 9 10 6 C 0.000000 7 H 4.911466 0.000000 8 H 2.162716 5.505471 0.000000 9 H 3.416611 3.634340 2.484837 0.000000 10 C 4.261815 1.094376 4.651509 2.741096 0.000000 11 C 3.787927 2.693913 5.344381 4.609476 2.751321 12 H 2.153896 4.931049 4.305732 4.983898 4.625585 13 H 1.088041 5.990398 2.479410 4.306951 5.347012 14 H 4.091661 3.758904 5.923115 5.539403 3.841241 15 S 4.959094 2.543758 5.626582 4.122207 2.055469 16 O 4.439147 2.907909 5.704450 4.738487 2.701837 17 O 6.341431 2.899507 6.844652 5.010158 2.752297 18 H 4.600368 2.203061 5.997545 4.926786 2.696093 19 H 4.860605 1.763532 4.772495 2.472525 1.090640 11 12 13 14 15 11 C 0.000000 12 H 2.776497 0.000000 13 H 4.677153 2.490102 0.000000 14 H 1.098449 2.517469 4.798008 0.000000 15 S 2.805465 4.907821 5.938255 3.605333 0.000000 16 O 1.555852 3.745826 5.331026 2.071630 1.614474 17 O 3.879687 6.265450 7.347223 4.663563 1.446526 18 H 1.098177 3.664118 5.533906 1.813744 3.059323 19 H 3.840690 5.554573 5.927229 4.927791 2.610943 16 17 18 19 16 O 0.000000 17 O 2.737636 0.000000 18 H 2.128133 3.785865 0.000000 19 H 3.646406 2.952031 3.738833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428320 0.7158317 0.6030906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5583363189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -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) = -0.527047797102E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001966672 0.001907170 0.001393140 2 6 -0.001710751 0.000540142 0.002960362 3 6 -0.001506717 -0.001600968 -0.008816818 4 6 -0.002797919 -0.002089557 -0.008921539 5 6 -0.003486704 0.000179932 0.003659427 6 6 0.000173379 -0.001947147 0.002508952 7 1 0.000687793 -0.000859478 0.000079965 8 1 -0.000081139 -0.000042276 0.000085178 9 1 0.000096574 -0.000004705 0.000133816 10 6 -0.017341774 0.007512027 -0.021657158 11 6 -0.025771037 -0.008779847 -0.023690557 12 1 -0.000205193 -0.000027305 0.000224724 13 1 -0.000132565 0.000211566 0.000153735 14 1 -0.000949384 -0.000352051 -0.001159737 15 16 0.026870796 -0.021703698 0.026683852 16 8 0.022846417 0.020181255 0.024249887 17 8 0.001310464 0.005925851 0.003767659 18 1 0.001057003 0.000583067 0.000043913 19 1 -0.001025914 0.000366022 -0.001698800 ------------------------------------------------------------------- Cartesian Forces: Max 0.026870796 RMS 0.010124614 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002953865 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 3.23016 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780055 -1.118715 -0.428674 2 6 0 1.597274 -1.542500 0.165477 3 6 0 0.647725 -0.597563 0.613604 4 6 0 0.933291 0.778084 0.480614 5 6 0 2.146257 1.196315 -0.101340 6 6 0 3.059535 0.253470 -0.563150 7 1 0 -1.120535 -0.539022 1.883267 8 1 0 3.496198 -1.850346 -0.801970 9 1 0 1.383205 -2.605018 0.263396 10 6 0 -0.724478 -0.984931 0.963667 11 6 0 -0.227518 1.694502 0.668149 12 1 0 2.351796 2.259664 -0.217029 13 1 0 3.985915 0.570514 -1.037815 14 1 0 -0.042278 2.745618 0.398183 15 16 0 -1.871073 -0.213528 -0.518350 16 8 0 -1.247241 1.285535 -0.379159 17 8 0 -3.204364 -0.627027 -0.132570 18 1 0 -0.729442 1.627076 1.644691 19 1 0 -0.911295 -2.059471 1.020207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389813 0.000000 3 C 2.429974 1.412575 0.000000 4 C 2.799140 2.434192 1.411254 0.000000 5 C 2.422439 2.806008 2.444328 1.408856 0.000000 6 C 1.406800 2.427883 2.815286 2.426020 1.391510 7 H 4.571183 3.368124 2.177662 2.814321 4.197855 8 H 1.089722 2.153285 3.418642 3.888721 3.405197 9 H 2.153891 1.088283 2.166438 3.419793 3.894280 10 C 3.773363 2.517643 1.468176 2.467744 3.759415 11 C 4.261773 3.749764 2.454096 1.490796 2.544625 12 H 3.411986 3.895134 3.428929 2.166551 1.089193 13 H 2.163018 3.408569 3.903216 3.415731 2.157070 14 H 4.856164 4.596764 3.420434 2.197663 2.727554 15 S 4.739240 3.776667 2.788036 3.137782 4.277908 16 O 4.690627 4.047923 2.850006 2.398215 3.406020 17 O 6.011881 4.897209 3.923804 4.412542 5.652849 18 H 4.914751 4.200940 2.812249 2.200124 3.391729 19 H 4.075579 2.700137 2.175557 3.427153 4.605067 6 7 8 9 10 6 C 0.000000 7 H 4.907747 0.000000 8 H 2.161886 5.499481 0.000000 9 H 3.415292 3.627814 2.483802 0.000000 10 C 4.264219 1.096065 4.656235 2.749071 0.000000 11 C 3.794389 2.694925 5.347267 4.609136 2.741106 12 H 2.155344 4.929601 4.306274 4.983384 4.624381 13 H 1.088119 5.986620 2.481130 4.307117 5.349125 14 H 4.093435 3.762575 5.923180 5.538906 3.834340 15 S 4.952877 2.537127 5.618471 4.113475 2.026356 16 O 4.432531 2.909232 5.701994 4.740098 2.689141 17 O 6.340119 2.900636 6.844132 5.011490 2.734898 18 H 4.595400 2.214012 5.994551 4.927664 2.699333 19 H 4.860474 1.760801 4.773893 2.476916 1.092124 11 12 13 14 15 11 C 0.000000 12 H 2.784925 0.000000 13 H 4.682593 2.489430 0.000000 14 H 1.100927 2.519172 4.797865 0.000000 15 S 2.783815 4.903069 5.932021 3.597369 0.000000 16 O 1.517874 3.732060 5.322687 2.046469 1.629641 17 O 3.859049 6.261871 7.345317 4.653517 1.448266 18 H 1.100049 3.655160 5.526912 1.810280 3.061027 19 H 3.831947 5.552787 5.927473 4.922498 2.587632 16 17 18 19 16 O 0.000000 17 O 2.747550 0.000000 18 H 2.116774 3.790102 0.000000 19 H 3.641449 2.939211 3.743485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531006 0.7181976 0.6039152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8537488977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.573921410968E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001589646 0.001420881 0.001794077 2 6 -0.001413450 0.000140826 0.002431053 3 6 -0.002635581 -0.001613761 -0.008868124 4 6 -0.003472318 -0.001638655 -0.008618791 5 6 -0.002977990 0.000172210 0.003125486 6 6 0.000046121 -0.001304170 0.002726396 7 1 0.000474225 -0.000775881 -0.000144594 8 1 -0.000034135 -0.000025328 0.000147494 9 1 0.000117354 -0.000029658 0.000173393 10 6 -0.014944052 0.006196365 -0.019779598 11 6 -0.018482995 -0.005853918 -0.017591226 12 1 -0.000167060 -0.000012983 0.000266121 13 1 -0.000104333 0.000190052 0.000206002 14 1 -0.000609468 -0.000186993 -0.000848787 15 16 0.025869487 -0.020590493 0.024913275 16 8 0.015039227 0.016586849 0.017958534 17 8 0.001848974 0.006553725 0.003804908 18 1 0.000830054 0.000485376 -0.000068777 19 1 -0.000973706 0.000285558 -0.001626843 ------------------------------------------------------------------- Cartesian Forces: Max 0.025869487 RMS 0.008547466 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 = 0.000006471 at pt 29 Maximum DWI gradient std dev = 0.003680292 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 3.49905 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781237 -1.117696 -0.426971 2 6 0 1.596166 -1.542531 0.167277 3 6 0 0.645133 -0.598866 0.606066 4 6 0 0.930183 0.776806 0.473515 5 6 0 2.143956 1.196446 -0.098958 6 6 0 3.059527 0.252608 -0.560755 7 1 0 -1.116986 -0.546206 1.881572 8 1 0 3.496156 -1.850498 -0.800063 9 1 0 1.384445 -2.605452 0.265359 10 6 0 -0.736002 -0.980404 0.947879 11 6 0 -0.240069 1.690910 0.655844 12 1 0 2.350350 2.259612 -0.214124 13 1 0 3.985094 0.572280 -1.035411 14 1 0 -0.046772 2.744364 0.391211 15 16 0 -1.863094 -0.219849 -0.510851 16 8 0 -1.240236 1.294876 -0.369788 17 8 0 -3.203032 -0.622658 -0.130112 18 1 0 -0.722489 1.631483 1.644488 19 1 0 -0.920529 -2.057077 1.004453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392124 0.000000 3 C 2.428846 1.409789 0.000000 4 C 2.797573 2.432414 1.411133 0.000000 5 C 2.422597 2.805878 2.442678 1.406083 0.000000 6 C 1.404662 2.427752 2.813500 2.424584 1.393685 7 H 4.566412 3.360456 2.175948 2.814940 4.194411 8 H 1.089635 2.154194 3.416448 3.887023 3.406444 9 H 2.154940 1.088231 2.165422 3.418969 3.894100 10 C 3.778893 2.522763 1.473072 2.467586 3.758817 11 C 4.264862 3.750413 2.455429 1.496102 2.549078 12 H 3.411331 3.894939 3.428028 2.165279 1.089120 13 H 2.162288 3.409672 3.901458 3.413381 2.157850 14 H 4.856189 4.596396 3.420830 2.198295 2.726831 15 S 4.731065 3.765080 2.771706 3.124851 4.269895 16 O 4.689992 4.047776 2.844848 2.385430 3.396438 17 O 6.012044 4.895601 3.918022 4.405263 5.648044 18 H 4.911724 4.199129 2.814812 2.198403 3.383101 19 H 4.078539 2.701735 2.176324 3.426065 4.603694 6 7 8 9 10 6 C 0.000000 7 H 4.903705 0.000000 8 H 2.161242 5.493034 0.000000 9 H 3.414216 3.620745 2.482822 0.000000 10 C 4.266420 1.097934 4.660851 2.757337 0.000000 11 C 3.799495 2.697421 5.349824 4.609799 2.732609 12 H 2.156653 4.928181 4.306879 4.983144 4.623151 13 H 1.088192 5.982560 2.482801 4.307361 5.350983 14 H 4.094409 3.767543 5.923194 5.539382 3.828683 15 S 4.945493 2.527226 5.609298 4.103670 1.994159 16 O 4.428403 2.910910 5.701923 4.743935 2.677200 17 O 6.338075 2.899018 6.843651 5.013264 2.715932 18 H 4.589994 2.225796 5.991410 4.928771 2.703221 19 H 4.860593 1.758029 4.775569 2.481910 1.093835 11 12 13 14 15 11 C 0.000000 12 H 2.791153 0.000000 13 H 4.686543 2.488773 0.000000 14 H 1.103250 2.519446 4.796785 0.000000 15 S 2.765210 4.897845 5.924857 3.591559 0.000000 16 O 1.486303 3.721189 5.316886 2.025954 1.643850 17 O 3.840505 6.257363 7.342793 4.644415 1.450053 18 H 1.101670 3.645727 5.519521 1.807153 3.061682 19 H 3.825174 5.551340 5.927875 4.918674 2.561246 16 17 18 19 16 O 0.000000 17 O 2.754443 0.000000 18 H 2.106816 3.792552 0.000000 19 H 3.636804 2.924827 3.748912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633591 0.7207761 0.6047726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1499778670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.611414949933E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001186144 0.000962277 0.002192887 2 6 -0.001179367 -0.000208079 0.001789703 3 6 -0.003448172 -0.001469765 -0.008773539 4 6 -0.003789143 -0.001322677 -0.008011145 5 6 -0.002421579 0.000127840 0.002468181 6 6 -0.000050572 -0.000718024 0.002876052 7 1 0.000284843 -0.000701316 -0.000298784 8 1 0.000022748 -0.000005277 0.000227943 9 1 0.000124640 -0.000048230 0.000210764 10 6 -0.012005284 0.004443376 -0.017002328 11 6 -0.011016716 -0.002615782 -0.011119887 12 1 -0.000121845 -0.000001656 0.000305658 13 1 -0.000061579 0.000156590 0.000267940 14 1 -0.000281241 -0.000030238 -0.000541994 15 16 0.023774136 -0.018843582 0.021752934 16 8 0.006889152 0.012633632 0.011338773 17 8 0.002318706 0.007086857 0.003868746 18 1 0.000615762 0.000385720 -0.000092218 19 1 -0.000840633 0.000168334 -0.001459687 ------------------------------------------------------------------- Cartesian Forces: Max 0.023774136 RMS 0.006899160 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 = 0.000004942 at pt 33 Maximum DWI gradient std dev = 0.004419313 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 = 0.26844 NET REACTION COORDINATE UP TO THIS POINT = 3.76749 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782349 -1.116844 -0.424351 2 6 0 1.594943 -1.542909 0.168850 3 6 0 0.641131 -0.600337 0.596534 4 6 0 0.926007 0.775471 0.465146 5 6 0 2.141593 1.196558 -0.096637 6 6 0 3.059452 0.252055 -0.557537 7 1 0 -1.114486 -0.554652 1.878039 8 1 0 3.496891 -1.850439 -0.796426 9 1 0 1.386030 -2.606206 0.268297 10 6 0 -0.747463 -0.976688 0.930967 11 6 0 -0.248809 1.689591 0.646522 12 1 0 2.349097 2.259665 -0.209930 13 1 0 3.984682 0.574055 -1.031440 14 1 0 -0.048763 2.744622 0.385815 15 16 0 -1.853854 -0.227179 -0.502743 16 8 0 -1.237425 1.303840 -0.362676 17 8 0 -3.200989 -0.616618 -0.126851 18 1 0 -0.715916 1.636004 1.644084 19 1 0 -0.930162 -2.055657 0.986866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394042 0.000000 3 C 2.427715 1.407520 0.000000 4 C 2.796082 2.431081 1.411122 0.000000 5 C 2.422766 2.806063 2.441455 1.403768 0.000000 6 C 1.403000 2.427823 2.811891 2.423105 1.395342 7 H 4.560963 3.352459 2.174059 2.815866 4.191435 8 H 1.089573 2.154933 3.414448 3.885410 3.407452 9 H 2.155844 1.088179 2.164746 3.418495 3.894234 10 C 3.783663 2.527507 1.477051 2.467296 3.758405 11 C 4.267407 3.751886 2.457287 1.499568 2.551350 12 H 3.410938 3.895098 3.427410 2.164196 1.089077 13 H 2.161782 3.410731 3.899850 3.411134 2.158320 14 H 4.856180 4.596930 3.421857 2.198641 2.725238 15 S 4.721444 3.751851 2.751838 3.109621 4.260933 16 O 4.692771 4.050779 2.841645 2.375899 3.391172 17 O 6.011578 4.893508 3.909660 4.395505 5.641959 18 H 4.908610 4.197841 2.817828 2.196889 3.374697 19 H 4.081133 2.703371 2.176989 3.425323 4.602886 6 7 8 9 10 6 C 0.000000 7 H 4.899445 0.000000 8 H 2.160764 5.486039 0.000000 9 H 3.413502 3.612855 2.482045 0.000000 10 C 4.268261 1.099894 4.664961 2.765186 0.000000 11 C 3.802744 2.702343 5.352025 4.611900 2.727381 12 H 2.157761 4.927108 4.307477 4.983261 4.622153 13 H 1.088264 5.978341 2.484219 4.307710 5.352480 14 H 4.094363 3.774614 5.923170 5.541101 3.825379 15 S 4.936927 2.514364 5.599259 4.092814 1.959946 16 O 4.428022 2.913745 5.705380 4.750695 2.667280 17 O 6.335078 2.894291 6.843408 5.015511 2.696001 18 H 4.584305 2.238876 5.988248 4.930245 2.708448 19 H 4.860837 1.755329 4.777138 2.486804 1.095754 11 12 13 14 15 11 C 0.000000 12 H 2.794210 0.000000 13 H 4.688541 2.488232 0.000000 14 H 1.105024 2.517901 4.794648 0.000000 15 S 2.751542 4.892333 5.916925 3.588801 0.000000 16 O 1.464460 3.714844 5.315095 2.012215 1.656389 17 O 3.825189 6.251668 7.339608 4.636517 1.451802 18 H 1.102811 3.636017 5.511967 1.804818 3.061898 19 H 3.821905 5.550483 5.928292 4.917398 2.532878 16 17 18 19 16 O 0.000000 17 O 2.756693 0.000000 18 H 2.099855 3.792902 0.000000 19 H 3.633441 2.909958 3.755822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729575 0.7235299 0.6056281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4249242854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.640336030954E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842026 0.000581838 0.002525181 2 6 -0.001037898 -0.000455672 0.001074878 3 6 -0.003740488 -0.001225775 -0.008415393 4 6 -0.003733658 -0.001057628 -0.007136447 5 6 -0.001882076 0.000066962 0.001763953 6 6 -0.000069551 -0.000296187 0.002927199 7 1 0.000157384 -0.000643382 -0.000345481 8 1 0.000084157 0.000012101 0.000320571 9 1 0.000113657 -0.000056959 0.000229671 10 6 -0.008673176 0.002329841 -0.013347957 11 6 -0.005241827 -0.000005606 -0.006020892 12 1 -0.000074605 0.000004282 0.000328148 13 1 -0.000006088 0.000113154 0.000332838 14 1 -0.000043143 0.000076835 -0.000306464 15 16 0.020526749 -0.016394074 0.017165297 16 8 0.000351652 0.009178828 0.006203517 17 8 0.002609237 0.007445277 0.003964268 18 1 0.000443638 0.000304429 -0.000064202 19 1 -0.000625990 0.000021737 -0.001198684 ------------------------------------------------------------------- Cartesian Forces: Max 0.020526749 RMS 0.005443175 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 = 0.000003012 at pt 33 Maximum DWI gradient std dev = 0.004164895 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 4.03552 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783415 -1.116211 -0.420582 2 6 0 1.593522 -1.543672 0.169854 3 6 0 0.635957 -0.601873 0.584988 4 6 0 0.920877 0.774131 0.455648 5 6 0 2.139234 1.196625 -0.094601 6 6 0 3.059409 0.251782 -0.553364 7 1 0 -1.112627 -0.564801 1.873528 8 1 0 3.498861 -1.850141 -0.790169 9 1 0 1.387748 -2.607263 0.272113 10 6 0 -0.757513 -0.974966 0.914651 11 6 0 -0.253808 1.690705 0.640111 12 1 0 2.348224 2.259792 -0.204406 13 1 0 3.985128 0.575591 -1.025239 14 1 0 -0.048431 2.746364 0.381767 15 16 0 -1.843858 -0.235196 -0.494960 16 8 0 -1.239337 1.312272 -0.357654 17 8 0 -3.198178 -0.608527 -0.122525 18 1 0 -0.709676 1.640732 1.643754 19 1 0 -0.938500 -2.056286 0.969068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395415 0.000000 3 C 2.426374 1.405793 0.000000 4 C 2.794677 2.430297 1.411133 0.000000 5 C 2.422899 2.806593 2.440549 1.402024 0.000000 6 C 1.401859 2.428070 2.810283 2.421626 1.396393 7 H 4.554792 3.344240 2.172385 2.817492 4.189362 8 H 1.089546 2.155431 3.412543 3.883924 3.408105 9 H 2.156606 1.088129 2.164410 3.418403 3.894711 10 C 3.786946 2.530912 1.479741 2.467187 3.758396 11 C 4.269492 3.754326 2.459803 1.501338 2.551581 12 H 3.410795 3.895637 3.426971 2.163373 1.089064 13 H 2.161462 3.411642 3.898230 3.409117 2.158493 14 H 4.856192 4.598405 3.423504 2.198800 2.722958 15 S 4.710985 3.737603 2.729510 3.092920 4.251520 16 O 4.699364 4.057065 2.840643 2.370144 3.390770 17 O 6.010494 4.890846 3.898873 4.383223 5.634477 18 H 4.905497 4.197325 2.821523 2.195745 3.366809 19 H 4.082587 2.704191 2.177555 3.425221 4.602746 6 7 8 9 10 6 C 0.000000 7 H 4.895151 0.000000 8 H 2.160387 5.478430 0.000000 9 H 3.413210 3.603895 2.481627 0.000000 10 C 4.269528 1.101720 4.667875 2.771172 0.000000 11 C 3.804246 2.710387 5.354046 4.615480 2.726699 12 H 2.158625 4.926828 4.307974 4.983755 4.621856 13 H 1.088335 5.974148 2.485134 4.308139 5.353507 14 H 4.093419 3.784400 5.923223 5.544002 3.825579 15 S 4.927736 2.500615 5.589261 4.081469 1.927281 16 O 4.431948 2.918499 5.713007 4.760351 2.661273 17 O 6.331125 2.887155 6.843806 5.018108 2.677099 18 H 4.578484 2.253784 5.985145 4.932145 2.715833 19 H 4.860890 1.752967 4.777822 2.490131 1.097712 11 12 13 14 15 11 C 0.000000 12 H 2.794215 0.000000 13 H 4.688863 2.487922 0.000000 14 H 1.106046 2.514817 4.791818 0.000000 15 S 2.743308 4.887018 5.908947 3.589137 0.000000 16 O 1.452589 3.713741 5.318214 2.005397 1.667020 17 O 3.812794 6.244721 7.336001 4.629310 1.453364 18 H 1.103456 3.626250 5.504474 1.803408 3.062608 19 H 3.823213 5.550507 5.928418 4.919613 2.505878 16 17 18 19 16 O 0.000000 17 O 2.753509 0.000000 18 H 2.096201 3.790983 0.000000 19 H 3.632888 2.897193 3.765037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810380 0.7263226 0.6064156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6551897080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000042 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662613241230E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664542 0.000303769 0.002706667 2 6 -0.000946829 -0.000577059 0.000368254 3 6 -0.003417513 -0.000964429 -0.007653145 4 6 -0.003408806 -0.000784405 -0.006160409 5 6 -0.001452230 0.000017459 0.001126105 6 6 0.000016712 -0.000093396 0.002886605 7 1 0.000112360 -0.000598082 -0.000285868 8 1 0.000139812 0.000021129 0.000404781 9 1 0.000085858 -0.000055229 0.000210538 10 6 -0.005380468 0.000190861 -0.009305586 11 6 -0.002216698 0.001301559 -0.003300556 12 1 -0.000036575 0.000003262 0.000315098 13 1 0.000051714 0.000069152 0.000389522 14 1 0.000059015 0.000117596 -0.000192642 15 16 0.016496396 -0.013379746 0.011800616 16 8 -0.003368014 0.006723655 0.003583073 17 8 0.002641994 0.007573679 0.004035200 18 1 0.000328653 0.000251296 -0.000040002 19 1 -0.000369923 -0.000121071 -0.000888250 ------------------------------------------------------------------- Cartesian Forces: Max 0.016496396 RMS 0.004225913 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 = 0.000001743 at pt 33 Maximum DWI gradient std dev = 0.003465462 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.30366 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784669 -1.115824 -0.415580 2 6 0 1.591909 -1.544790 0.169923 3 6 0 0.630327 -0.603417 0.571963 4 6 0 0.915000 0.772900 0.445179 5 6 0 2.136858 1.196641 -0.093045 6 6 0 3.059604 0.251640 -0.548116 7 1 0 -1.110389 -0.577004 1.869432 8 1 0 3.502508 -1.849686 -0.780645 9 1 0 1.389261 -2.608552 0.276096 10 6 0 -0.764818 -0.976315 0.900855 11 6 0 -0.256726 1.693424 0.635124 12 1 0 2.347740 2.259920 -0.198075 13 1 0 3.986888 0.576722 -1.016197 14 1 0 -0.047032 2.748999 0.377785 15 16 0 -1.833855 -0.243340 -0.488594 16 8 0 -1.245281 1.320299 -0.353434 17 8 0 -3.194714 -0.598101 -0.116928 18 1 0 -0.703510 1.645868 1.643368 19 1 0 -0.943753 -2.059849 0.952903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396245 0.000000 3 C 2.424663 1.404442 0.000000 4 C 2.793536 2.430156 1.411157 0.000000 5 C 2.423052 2.807412 2.439689 1.400778 0.000000 6 C 1.401111 2.428347 2.808396 2.420264 1.396989 7 H 4.547865 3.335769 2.171224 2.820095 4.188286 8 H 1.089550 2.155674 3.410595 3.882757 3.408504 9 H 2.157270 1.088085 2.164274 3.418732 3.895466 10 C 3.788313 2.532111 1.481098 2.467627 3.758896 11 C 4.271526 3.757644 2.462992 1.502127 2.550739 12 H 3.410845 3.896475 3.426539 2.162810 1.089066 13 H 2.161199 3.412274 3.896342 3.407433 2.158500 14 H 4.856419 4.600647 3.425670 2.198866 2.720454 15 S 4.700779 3.723342 2.706775 3.075854 4.242236 16 O 4.709464 4.065991 2.841645 2.367328 3.394401 17 O 6.009181 4.887767 3.886585 4.368679 5.625596 18 H 4.902408 4.197653 2.826007 2.194836 3.359260 19 H 4.082286 2.703317 2.178081 3.425962 4.603140 6 7 8 9 10 6 C 0.000000 7 H 4.890811 0.000000 8 H 2.160047 5.470050 0.000000 9 H 3.413220 3.593627 2.481611 0.000000 10 C 4.270082 1.103183 4.669077 2.773909 0.000000 11 C 3.804845 2.721598 5.356292 4.620083 2.730619 12 H 2.159275 4.927614 4.308334 4.984530 4.622649 13 H 1.088408 5.969939 2.485470 4.308556 5.354038 14 H 4.092100 3.797108 5.923605 5.547668 3.829724 15 S 4.918790 2.488980 5.580538 4.070314 1.900174 16 O 4.439817 2.925592 5.724754 4.772105 2.660549 17 O 6.326491 2.879320 6.845420 5.020878 2.661452 18 H 4.572473 2.271082 5.982084 4.934492 2.725974 19 H 4.860341 1.751178 4.776881 2.490401 1.099442 11 12 13 14 15 11 C 0.000000 12 H 2.792559 0.000000 13 H 4.688512 2.487828 0.000000 14 H 1.106541 2.511125 4.788996 0.000000 15 S 2.738820 4.882259 5.901857 3.591300 0.000000 16 O 1.446966 3.717099 5.326139 2.002914 1.676203 17 O 3.801111 6.236479 7.332414 4.621225 1.454623 18 H 1.103827 3.616366 5.496926 1.802654 3.064645 19 H 3.828844 5.551494 5.927907 4.925433 2.483928 16 17 18 19 16 O 0.000000 17 O 2.745266 0.000000 18 H 2.094453 3.786838 0.000000 19 H 3.636322 2.889304 3.777142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872445 0.7289945 0.6070699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8326689635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.679921339325E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699848 0.000109702 0.002694460 2 6 -0.000794977 -0.000597813 -0.000238644 3 6 -0.002647100 -0.000760846 -0.006464370 4 6 -0.002954018 -0.000535323 -0.005240049 5 6 -0.001160985 -0.000015622 0.000605165 6 6 0.000191124 -0.000044783 0.002800839 7 1 0.000123468 -0.000549240 -0.000181535 8 1 0.000180915 0.000023311 0.000454035 9 1 0.000051877 -0.000047913 0.000147883 10 6 -0.002664217 -0.001477271 -0.005711160 11 6 -0.001188610 0.001513108 -0.002298089 12 1 -0.000018326 -0.000002487 0.000259991 13 1 0.000098855 0.000037037 0.000429442 14 1 0.000058221 0.000108916 -0.000177978 15 16 0.012367755 -0.010215778 0.006842889 16 8 -0.004892734 0.004990500 0.002730607 17 8 0.002430097 0.007468230 0.003984844 18 1 0.000258431 0.000214437 -0.000038475 19 1 -0.000139625 -0.000218165 -0.000599856 ------------------------------------------------------------------- Cartesian Forces: Max 0.012367755 RMS 0.003229816 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003490217 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 = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.57185 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786556 -1.115695 -0.409483 2 6 0 1.590363 -1.546186 0.168808 3 6 0 0.625175 -0.605012 0.558564 4 6 0 0.908665 0.771818 0.433948 5 6 0 2.134401 1.196593 -0.092160 6 6 0 3.060330 0.251504 -0.541687 7 1 0 -1.106959 -0.591022 1.866638 8 1 0 3.508128 -1.849165 -0.767973 9 1 0 1.390333 -2.610001 0.278976 10 6 0 -0.768756 -0.980955 0.890563 11 6 0 -0.259169 1.696615 0.630184 12 1 0 2.347333 2.259962 -0.192072 13 1 0 3.990274 0.577536 -1.003971 14 1 0 -0.045984 2.751703 0.372459 15 16 0 -1.824598 -0.251010 -0.484305 16 8 0 -1.254355 1.327777 -0.348901 17 8 0 -3.190899 -0.585284 -0.110077 18 1 0 -0.697228 1.651376 1.642671 19 1 0 -0.945086 -2.066359 0.939438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396646 0.000000 3 C 2.422701 1.403320 0.000000 4 C 2.792948 2.430670 1.411225 0.000000 5 C 2.423360 2.808366 2.438644 1.399876 0.000000 6 C 1.400594 2.428434 2.806091 2.419143 1.397359 7 H 4.540426 3.327238 2.170609 2.823593 4.187944 8 H 1.089569 2.155732 3.408671 3.882188 3.408884 9 H 2.157861 1.088050 2.164167 3.419463 3.896349 10 C 3.787944 2.530980 1.481419 2.468695 3.759758 11 C 4.273924 3.761568 2.466714 1.502528 2.549702 12 H 3.411048 3.897435 3.425982 2.162461 1.089071 13 H 2.160876 3.412504 3.894076 3.406123 2.158447 14 H 4.857106 4.603363 3.428209 2.198881 2.718146 15 S 4.692123 3.710256 2.685942 3.059427 4.233557 16 O 4.722625 4.076777 2.844609 2.366558 3.400999 17 O 6.008407 4.884832 3.874261 4.352484 5.615535 18 H 4.899466 4.198779 2.831134 2.193974 3.351804 19 H 4.080258 2.700547 2.178606 3.427414 4.603726 6 7 8 9 10 6 C 0.000000 7 H 4.886325 0.000000 8 H 2.159754 5.461056 0.000000 9 H 3.413296 3.582375 2.481941 0.000000 10 C 4.269917 1.104152 4.668648 2.772994 0.000000 11 C 3.805351 2.735114 5.359097 4.625056 2.738039 12 H 2.159745 4.929354 4.308600 4.985407 4.624463 13 H 1.088485 5.965544 2.485365 4.308833 5.354113 14 H 4.090946 3.812093 5.924549 5.551542 3.837130 15 S 4.911042 2.481441 5.574275 4.059954 1.880927 16 O 4.451072 2.934643 5.740195 4.784841 2.665019 17 O 6.321737 2.872324 6.848883 5.023797 2.650399 18 H 4.566213 2.290500 5.979131 4.937298 2.738603 19 H 4.858969 1.750006 4.774259 2.487155 1.100719 11 12 13 14 15 11 C 0.000000 12 H 2.790576 0.000000 13 H 4.688343 2.487769 0.000000 14 H 1.106834 2.507682 4.786746 0.000000 15 S 2.736036 4.878052 5.896549 3.593577 0.000000 16 O 1.443968 3.723671 5.338363 2.002020 1.684066 17 O 3.788151 6.226890 7.329424 4.610728 1.455529 18 H 1.104116 3.606385 5.489128 1.802298 3.068234 19 H 3.837459 5.553143 5.926618 4.933920 2.469024 16 17 18 19 16 O 0.000000 17 O 2.732589 0.000000 18 H 2.093195 3.780630 0.000000 19 H 3.643573 2.887688 3.791771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918974 0.7313447 0.6075199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9583770805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000211 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.693588268225E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894093 -0.000012714 0.002519025 2 6 -0.000517350 -0.000561893 -0.000663108 3 6 -0.001759260 -0.000649419 -0.005063037 4 6 -0.002458384 -0.000383054 -0.004417614 5 6 -0.000965889 -0.000049405 0.000188649 6 6 0.000415462 -0.000038877 0.002700143 7 1 0.000140225 -0.000481985 -0.000098729 8 1 0.000203769 0.000025182 0.000454780 9 1 0.000026867 -0.000042149 0.000060689 10 6 -0.000880832 -0.002325365 -0.003252487 11 6 -0.000968745 0.001193557 -0.001983489 12 1 -0.000021633 -0.000007903 0.000175000 13 1 0.000128730 0.000022967 0.000449073 14 1 0.000018062 0.000075205 -0.000199235 15 16 0.008776108 -0.007428711 0.003307102 16 8 -0.005298186 0.003596829 0.002499460 17 8 0.002042045 0.007140172 0.003762427 18 1 0.000212256 0.000177752 -0.000048245 19 1 0.000012663 -0.000250188 -0.000390404 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776108 RMS 0.002496778 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003271949 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.84007 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789520 -1.115771 -0.402637 2 6 0 1.589368 -1.547760 0.166563 3 6 0 0.621216 -0.606775 0.546002 4 6 0 0.902291 0.770758 0.422385 5 6 0 2.131869 1.196436 -0.092120 6 6 0 3.061881 0.251384 -0.534114 7 1 0 -1.102422 -0.605813 1.864919 8 1 0 3.515692 -1.848552 -0.753202 9 1 0 1.391100 -2.611584 0.279596 10 6 0 -0.769784 -0.987911 0.883240 11 6 0 -0.261840 1.699366 0.624738 12 1 0 2.346456 2.259871 -0.187763 13 1 0 3.995346 0.578366 -0.988760 14 1 0 -0.046054 2.753758 0.365244 15 16 0 -1.816670 -0.257784 -0.481954 16 8 0 -1.265706 1.334241 -0.343737 17 8 0 -3.187202 -0.570485 -0.102297 18 1 0 -0.690864 1.656818 1.641514 19 1 0 -0.943146 -2.074755 0.928463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420854 1.402407 0.000000 4 C 2.793078 2.431675 1.411341 0.000000 5 C 2.423886 2.809241 2.437385 1.399206 0.000000 6 C 1.400206 2.428201 2.803558 2.418360 1.397642 7 H 4.533109 3.319248 2.170361 2.827495 4.187928 8 H 1.089583 2.155730 3.407042 3.882352 3.409391 9 H 2.158351 1.088030 2.164013 3.420462 3.897169 10 C 3.786618 2.528370 1.481173 2.470049 3.760623 11 C 4.276832 3.765729 2.470683 1.502817 2.548856 12 H 3.411368 3.898305 3.425278 2.162255 1.089077 13 H 2.160476 3.412318 3.891634 3.405192 2.158361 14 H 4.858330 4.606206 3.430904 2.198843 2.716207 15 S 4.686088 3.699420 2.668666 3.044418 4.225836 16 O 4.738237 4.088739 2.849501 2.367418 3.409665 17 O 6.009055 4.882927 3.863373 4.335687 5.604875 18 H 4.896823 4.200507 2.836469 2.193063 3.344438 19 H 4.077287 2.696635 2.179098 3.429096 4.604128 6 7 8 9 10 6 C 0.000000 7 H 4.881758 0.000000 8 H 2.159555 5.452150 0.000000 9 H 3.413241 3.571276 2.482495 0.000000 10 C 4.269239 1.104690 4.667329 2.769498 0.000000 11 C 3.806141 2.749269 5.362480 4.629862 2.747050 12 H 2.160049 4.931573 4.308825 4.986201 4.626671 13 H 1.088567 5.960957 2.485053 4.308898 5.353884 14 H 4.090229 3.827748 5.926062 5.555145 3.846061 15 S 4.905327 2.477718 5.571195 4.050940 1.868906 16 O 4.465068 2.944255 5.758438 4.797572 2.672789 17 O 6.317672 2.866618 6.854628 5.027203 2.643754 18 H 4.559792 2.310582 5.976404 4.940511 2.752417 19 H 4.856984 1.749316 4.770786 2.481515 1.101513 11 12 13 14 15 11 C 0.000000 12 H 2.788823 0.000000 13 H 4.688673 2.487547 0.000000 14 H 1.107088 2.504765 4.785245 0.000000 15 S 2.733624 4.874091 5.893686 3.594748 0.000000 16 O 1.441877 3.732136 5.354071 2.001308 1.690329 17 O 3.773400 6.216076 7.327665 4.597390 1.456118 18 H 1.104403 3.596560 5.481056 1.802200 3.072826 19 H 3.847131 5.554856 5.924821 4.943331 2.460427 16 17 18 19 16 O 0.000000 17 O 2.716325 0.000000 18 H 2.091823 3.772726 0.000000 19 H 3.652916 2.891553 3.807457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959246 0.7331720 0.6076997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0398949065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704714924805E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130910 -0.000057940 0.002268040 2 6 -0.000164788 -0.000501762 -0.000869844 3 6 -0.001020581 -0.000612796 -0.003792813 4 6 -0.001973063 -0.000342564 -0.003686691 5 6 -0.000812018 -0.000091057 -0.000130723 6 6 0.000644356 -0.000007992 0.002576230 7 1 0.000137673 -0.000400627 -0.000059502 8 1 0.000210907 0.000029461 0.000418635 9 1 0.000020121 -0.000040040 -0.000018173 10 6 0.000020878 -0.002433457 -0.001976432 11 6 -0.000908659 0.000751159 -0.001823473 12 1 -0.000037307 -0.000009644 0.000084813 13 1 0.000142406 0.000023356 0.000448189 14 1 -0.000017894 0.000037032 -0.000212450 15 16 0.005964192 -0.005319132 0.001368062 16 8 -0.005155905 0.002455460 0.002322886 17 8 0.001559514 0.006616039 0.003411689 18 1 0.000178195 0.000137952 -0.000059098 19 1 0.000081063 -0.000233449 -0.000269344 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616039 RMS 0.001989474 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003175502 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 5.10859 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793818 -1.115895 -0.395295 2 6 0 1.589348 -1.549421 0.163512 3 6 0 0.618617 -0.608842 0.534733 4 6 0 0.896245 0.769505 0.410861 5 6 0 2.129329 1.196130 -0.092979 6 6 0 3.064470 0.251405 -0.525529 7 1 0 -1.097311 -0.620352 1.863444 8 1 0 3.524992 -1.847712 -0.737385 9 1 0 1.392073 -2.613305 0.277702 10 6 0 -0.768972 -0.995842 0.877448 11 6 0 -0.264776 1.701219 0.618749 12 1 0 2.344683 2.259661 -0.185965 13 1 0 4.001986 0.579584 -0.971080 14 1 0 -0.047216 2.754805 0.356415 15 16 0 -1.810343 -0.263609 -0.480863 16 8 0 -1.278485 1.339410 -0.338096 17 8 0 -3.184084 -0.554305 -0.093943 18 1 0 -0.684463 1.661735 1.639866 19 1 0 -0.939351 -2.083766 0.918872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419412 1.401717 0.000000 4 C 2.793816 2.432897 1.411475 0.000000 5 C 2.424541 2.809878 2.436021 1.398700 0.000000 6 C 1.399901 2.427702 2.801139 2.417944 1.397889 7 H 4.526406 3.312261 2.170257 2.831248 4.187888 8 H 1.089585 2.155762 3.405891 3.883117 3.410000 9 H 2.158715 1.088029 2.163833 3.421547 3.897787 10 C 3.785203 2.525436 1.480752 2.471255 3.761199 11 C 4.280119 3.769838 2.474636 1.503090 2.548218 12 H 3.411732 3.898945 3.424473 2.162114 1.089092 13 H 2.160057 3.411860 3.889347 3.404623 2.158248 14 H 4.859924 4.608895 3.433548 2.198750 2.714549 15 S 4.683163 3.691400 2.655272 3.031190 4.219278 16 O 4.755570 4.101393 2.855961 2.369637 3.419621 17 O 6.011781 4.882846 3.854704 4.319303 5.594317 18 H 4.894440 4.202542 2.841629 2.192068 3.337209 19 H 4.074355 2.692659 2.179502 3.430546 4.604168 6 7 8 9 10 6 C 0.000000 7 H 4.877251 0.000000 8 H 2.159457 5.443933 0.000000 9 H 3.413013 3.561387 2.483118 0.000000 10 C 4.268401 1.104984 4.665993 2.765140 0.000000 11 C 3.807258 2.762620 5.366223 4.634283 2.755953 12 H 2.160205 4.933748 4.309025 4.986808 4.628606 13 H 1.088648 5.956274 2.484734 4.308787 5.353603 14 H 4.089918 3.842593 5.927919 5.558269 3.854836 15 S 4.902146 2.476178 5.571443 4.043756 1.861620 16 O 4.481088 2.953010 5.778457 4.809890 2.681520 17 O 6.315050 2.861879 6.862843 5.031780 2.640326 18 H 4.553291 2.329882 5.973863 4.944033 2.766069 19 H 4.854885 1.748928 4.767522 2.475288 1.101964 11 12 13 14 15 11 C 0.000000 12 H 2.787239 0.000000 13 H 4.689444 2.487110 0.000000 14 H 1.107337 2.502104 4.784336 0.000000 15 S 2.731020 4.870123 5.893595 3.594506 0.000000 16 O 1.440161 3.741304 5.372279 2.000428 1.694970 17 O 3.757349 6.204364 7.327665 4.581809 1.456494 18 H 1.104706 3.587045 5.472741 1.802257 3.077669 19 H 3.856324 5.556159 5.923020 4.952175 2.455781 16 17 18 19 16 O 0.000000 17 O 2.697605 0.000000 18 H 2.090236 3.763646 0.000000 19 H 3.662392 2.898943 3.822771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003655 0.7343692 0.6075671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0886509422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000024 0.000088 -0.000027 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) = -0.713997732415E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319201 -0.000036174 0.002023078 2 6 0.000170775 -0.000431806 -0.000896875 3 6 -0.000510241 -0.000609671 -0.002852088 4 6 -0.001529439 -0.000365232 -0.003056283 5 6 -0.000663167 -0.000126995 -0.000346371 6 6 0.000831903 0.000055605 0.002411111 7 1 0.000123055 -0.000321834 -0.000050019 8 1 0.000208371 0.000034948 0.000370118 9 1 0.000029184 -0.000037990 -0.000067545 10 6 0.000367144 -0.002161748 -0.001443408 11 6 -0.000815372 0.000366900 -0.001664906 12 1 -0.000052558 -0.000008862 0.000011568 13 1 0.000143618 0.000030307 0.000429366 14 1 -0.000036137 0.000005474 -0.000207417 15 16 0.003791697 -0.003824972 0.000514323 16 8 -0.004679637 0.001587131 0.002083047 17 8 0.001053775 0.005941963 0.003017227 18 1 0.000152143 0.000100071 -0.000066695 19 1 0.000095684 -0.000197115 -0.000208230 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941963 RMS 0.001618010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003641432 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 5.37738 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799533 -1.115875 -0.387487 2 6 0 1.590537 -1.551102 0.160040 3 6 0 0.617193 -0.611297 0.524472 4 6 0 0.890753 0.767894 0.399509 5 6 0 2.126908 1.195685 -0.094650 6 6 0 3.068185 0.251717 -0.516101 7 1 0 -1.091934 -0.634206 1.861562 8 1 0 3.535888 -1.846486 -0.720909 9 1 0 1.393857 -2.615150 0.273853 10 6 0 -0.767217 -1.003904 0.871961 11 6 0 -0.267749 1.702069 0.612333 12 1 0 2.341949 2.259391 -0.186700 13 1 0 4.010007 0.581443 -0.951489 14 1 0 -0.049049 2.754799 0.346513 15 16 0 -1.805782 -0.268587 -0.480393 16 8 0 -1.291870 1.343286 -0.332230 17 8 0 -3.181914 -0.537313 -0.085199 18 1 0 -0.677951 1.665865 1.637756 19 1 0 -0.934839 -2.092657 0.909576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418445 1.401229 0.000000 4 C 2.794887 2.434089 1.411601 0.000000 5 C 2.425178 2.810231 2.434693 1.398312 0.000000 6 C 1.399651 2.427091 2.799097 2.417849 1.398106 7 H 4.520369 3.306285 2.170127 2.834525 4.187626 8 H 1.089579 2.155856 3.405209 3.884207 3.410605 9 H 2.158963 1.088042 2.163665 3.422557 3.898156 10 C 3.784237 2.522946 1.480365 2.472113 3.761447 11 C 4.283534 3.773714 2.478407 1.503363 2.547671 12 H 3.412055 3.899322 3.423653 2.161984 1.089122 13 H 2.159684 3.411317 3.887451 3.404366 2.158131 14 H 4.861614 4.611269 3.436008 2.198597 2.712978 15 S 4.683531 3.686459 2.645376 3.019905 4.214136 16 O 4.773899 4.114375 2.863365 2.372838 3.430201 17 O 6.016961 4.885099 3.848426 4.304082 5.584528 18 H 4.892094 4.204588 2.846448 2.190990 3.330096 19 H 4.072101 2.689350 2.179802 3.431574 4.603906 6 7 8 9 10 6 C 0.000000 7 H 4.872857 0.000000 8 H 2.159432 5.436499 0.000000 9 H 3.412672 3.553043 2.483686 0.000000 10 C 4.267740 1.105182 4.665179 2.761175 0.000000 11 C 3.808587 2.774534 5.370049 4.638306 2.763904 12 H 2.160250 4.935569 4.309187 4.987198 4.629986 13 H 1.088720 5.951543 2.484511 4.308586 5.353519 14 H 4.089825 3.855949 5.929839 5.560901 3.862605 15 S 4.901791 2.475482 5.575039 4.038928 1.856926 16 O 4.498379 2.960266 5.799394 4.821793 2.689729 17 O 6.314426 2.857845 6.873640 5.038254 2.639058 18 H 4.546697 2.347722 5.971294 4.947698 2.778863 19 H 4.853127 1.748723 4.765132 2.469811 1.102222 11 12 13 14 15 11 C 0.000000 12 H 2.785603 0.000000 13 H 4.690473 2.486530 0.000000 14 H 1.107579 2.499323 4.783746 0.000000 15 S 2.728202 4.866272 5.896430 3.593154 0.000000 16 O 1.438662 3.750343 5.392012 1.999417 1.698292 17 O 3.740821 6.192327 7.329788 4.565000 1.456753 18 H 1.105020 3.577809 5.464167 1.802389 3.082315 19 H 3.864363 5.556931 5.921644 4.959788 2.453118 16 17 18 19 16 O 0.000000 17 O 2.677674 0.000000 18 H 2.088492 3.753983 0.000000 19 H 3.670866 2.908267 3.837020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058648 0.7348993 0.6070903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1123032837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000353 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721814511071E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427168 0.000022599 0.001821382 2 6 0.000436076 -0.000357619 -0.000814240 3 6 -0.000195770 -0.000606745 -0.002236565 4 6 -0.001143546 -0.000399194 -0.002537932 5 6 -0.000505740 -0.000143452 -0.000459947 6 6 0.000950218 0.000132941 0.002202828 7 1 0.000107725 -0.000257312 -0.000052495 8 1 0.000200426 0.000040618 0.000326707 9 1 0.000045745 -0.000033780 -0.000086267 10 6 0.000446974 -0.001799940 -0.001250315 11 6 -0.000669097 0.000089145 -0.001485113 12 1 -0.000059588 -0.000007872 -0.000034746 13 1 0.000135651 0.000037805 0.000396830 14 1 -0.000039329 -0.000016172 -0.000189045 15 16 0.002065235 -0.002746366 0.000212728 16 8 -0.003999250 0.000967369 0.001790449 17 8 0.000577352 0.005170035 0.002644097 18 1 0.000132431 0.000067801 -0.000069987 19 1 0.000087321 -0.000159861 -0.000178369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170035 RMS 0.001325667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004418932 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.64626 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806645 -1.115550 -0.379092 2 6 0 1.593010 -1.552742 0.156472 3 6 0 0.616661 -0.614148 0.514668 4 6 0 0.885954 0.765864 0.388299 5 6 0 2.124779 1.195160 -0.096942 6 6 0 3.073006 0.252433 -0.506017 7 1 0 -1.086317 -0.647466 1.858941 8 1 0 3.548343 -1.844756 -0.703606 9 1 0 1.396913 -2.617063 0.268906 10 6 0 -0.765050 -1.011784 0.866027 11 6 0 -0.270465 1.701988 0.605635 12 1 0 2.338517 2.259135 -0.189436 13 1 0 4.019180 0.584047 -0.930545 14 1 0 -0.051081 2.753860 0.336060 15 16 0 -1.803183 -0.272780 -0.480134 16 8 0 -1.305089 1.345997 -0.326413 17 8 0 -3.180969 -0.520070 -0.076082 18 1 0 -0.671205 1.669086 1.635243 19 1 0 -0.930205 -2.101199 0.899753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417900 1.400900 0.000000 4 C 2.796008 2.435078 1.411708 0.000000 5 C 2.425682 2.810332 2.433534 1.398014 0.000000 6 C 1.399441 2.426507 2.797569 2.417976 1.398288 7 H 4.514758 3.301017 2.169864 2.837276 4.187110 8 H 1.089572 2.156000 3.404900 3.885345 3.411109 9 H 2.159117 1.088060 2.163529 3.423379 3.898292 10 C 3.783926 2.521220 1.480099 2.472665 3.761520 11 C 4.286819 3.777242 2.481885 1.503619 2.547094 12 H 3.412274 3.899466 3.422909 2.161846 1.089165 13 H 2.159392 3.410832 3.886058 3.404338 2.158033 14 H 4.863165 4.613254 3.438206 2.198384 2.711347 15 S 4.687322 3.684793 2.638524 3.010717 4.210769 16 O 4.792530 4.127329 2.871012 2.376560 3.440844 17 O 6.024777 4.889925 3.844455 4.290587 5.576147 18 H 4.889497 4.206377 2.850867 2.189845 3.323041 19 H 4.070749 2.686984 2.180001 3.432210 4.603511 6 7 8 9 10 6 C 0.000000 7 H 4.868553 0.000000 8 H 2.159441 5.429569 0.000000 9 H 3.412301 3.545977 2.484128 0.000000 10 C 4.267485 1.105358 4.665078 2.758180 0.000000 11 C 3.809958 2.785018 5.373714 4.641954 2.770736 12 H 2.160220 4.936969 4.309288 4.987384 4.630879 13 H 1.088778 5.946760 2.484406 4.308372 5.353803 14 H 4.089761 3.867803 5.931612 5.563093 3.869198 15 S 4.904461 2.474986 5.582104 4.036996 1.853644 16 O 4.516177 2.966063 5.820565 4.833328 2.696792 17 O 6.316155 2.854490 6.887106 5.047118 2.639321 18 H 4.539935 2.364058 5.968407 4.951268 2.790621 19 H 4.851955 1.748643 4.763813 2.465676 1.102379 11 12 13 14 15 11 C 0.000000 12 H 2.783763 0.000000 13 H 4.691556 2.485918 0.000000 14 H 1.107807 2.496212 4.783242 0.000000 15 S 2.725404 4.863001 5.902283 3.591182 0.000000 16 O 1.437321 3.758783 5.412337 1.998371 1.700637 17 O 3.724690 6.180741 7.334258 4.548042 1.456950 18 H 1.105336 3.568758 5.455299 1.802545 3.086590 19 H 3.871175 5.557282 5.920891 4.966106 2.451387 16 17 18 19 16 O 0.000000 17 O 2.657781 0.000000 18 H 2.086694 3.744323 0.000000 19 H 3.677932 2.918590 3.850075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126553 0.7347532 0.6062410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134248611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.728408298805E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-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 0.001457951 0.000088138 0.001664263 2 6 0.000617509 -0.000282939 -0.000682402 3 6 -0.000018034 -0.000587521 -0.001853133 4 6 -0.000819538 -0.000416354 -0.002122129 5 6 -0.000343546 -0.000139836 -0.000487644 6 6 0.000997803 0.000203201 0.001966833 7 1 0.000095471 -0.000210361 -0.000058059 8 1 0.000188503 0.000045831 0.000293643 9 1 0.000062162 -0.000027984 -0.000083900 10 6 0.000420717 -0.001474400 -0.001190909 11 6 -0.000495506 -0.000089016 -0.001294864 12 1 -0.000057234 -0.000007428 -0.000055675 13 1 0.000121877 0.000042985 0.000355615 14 1 -0.000033985 -0.000028532 -0.000164148 15 16 0.000683725 -0.001923972 0.000149620 16 8 -0.003234370 0.000542435 0.001466825 17 8 0.000166585 0.004352404 0.002330499 18 1 0.000116924 0.000041874 -0.000069613 19 1 0.000072985 -0.000128526 -0.000164821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352404 RMS 0.001091266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005359583 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 5.91514 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815051 -1.114829 -0.369975 2 6 0 1.596728 -1.554278 0.153051 3 6 0 0.616766 -0.617335 0.504835 4 6 0 0.881948 0.763441 0.377189 5 6 0 2.123140 1.194632 -0.099604 6 6 0 3.078834 0.253604 -0.495481 7 1 0 -1.080411 -0.660503 1.855419 8 1 0 3.562285 -1.842474 -0.685146 9 1 0 1.401464 -2.618962 0.263650 10 6 0 -0.762757 -1.019435 0.859185 11 6 0 -0.272672 1.701114 0.598796 12 1 0 2.334819 2.258952 -0.193399 13 1 0 4.029240 0.587375 -0.908822 14 1 0 -0.052940 2.752174 0.325505 15 16 0 -1.802741 -0.276161 -0.479854 16 8 0 -1.317449 1.347693 -0.320965 17 8 0 -3.181421 -0.503196 -0.066480 18 1 0 -0.664164 1.671332 1.632372 19 1 0 -0.925691 -2.109412 0.888710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417695 1.400693 0.000000 4 C 2.796970 2.435769 1.411792 0.000000 5 C 2.425995 2.810240 2.432638 1.397789 0.000000 6 C 1.399265 2.426040 2.796595 2.418221 1.398429 7 H 4.509259 3.296053 2.169413 2.839654 4.186452 8 H 1.089568 2.156164 3.404864 3.886329 3.411453 9 H 2.159195 1.088077 2.163431 3.423951 3.898239 10 C 3.784263 2.520288 1.479978 2.473059 3.761618 11 C 4.289765 3.780334 2.484982 1.503825 2.546409 12 H 3.412359 3.899426 3.422318 2.161702 1.089212 13 H 2.159191 3.410479 3.885193 3.404449 2.157966 14 H 4.864440 4.614832 3.440095 2.198124 2.709609 15 S 4.694618 3.686535 2.634393 3.003806 4.209556 16 O 4.810819 4.139874 2.878275 2.380361 3.451098 17 O 6.035220 4.897313 3.842610 4.279273 5.569747 18 H 4.886412 4.207681 2.854841 2.188656 3.316028 19 H 4.070213 2.685510 2.180098 3.432564 4.603133 6 7 8 9 10 6 C 0.000000 7 H 4.864323 0.000000 8 H 2.159454 5.422744 0.000000 9 H 3.411962 3.539633 2.484409 0.000000 10 C 4.267736 1.105540 4.665655 2.756266 0.000000 11 C 3.811210 2.794419 5.377027 4.645225 2.776576 12 H 2.160146 4.938083 4.309313 4.987393 4.631493 13 H 1.088819 5.941949 2.484400 4.308189 5.354524 14 H 4.089606 3.878491 5.933132 5.564910 3.874750 15 S 4.910261 2.474465 5.592761 4.038372 1.851229 16 O 4.533739 2.970805 5.841369 4.844442 2.702542 17 O 6.320409 2.851786 6.903186 5.058487 2.640699 18 H 4.532962 2.379173 5.964946 4.954477 2.801386 19 H 4.851396 1.748657 4.763423 2.462924 1.102483 11 12 13 14 15 11 C 0.000000 12 H 2.781684 0.000000 13 H 4.692524 2.485370 0.000000 14 H 1.108015 2.492775 4.782690 0.000000 15 S 2.722905 4.860890 5.911151 3.589041 0.000000 16 O 1.436115 3.766395 5.432380 1.997366 1.702250 17 O 3.709770 6.170452 7.341152 4.531940 1.457114 18 H 1.105637 3.559865 5.446161 1.802697 3.090402 19 H 3.876930 5.557381 5.920736 4.971309 2.450101 16 17 18 19 16 O 0.000000 17 O 2.639118 0.000000 18 H 2.084958 3.735138 0.000000 19 H 3.683526 2.929272 3.862053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207091 0.7339436 0.6050040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0921984040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.733984171350E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425572 0.000140382 0.001536631 2 6 0.000720918 -0.000211996 -0.000541755 3 6 0.000075819 -0.000548710 -0.001606837 4 6 -0.000556124 -0.000408756 -0.001784859 5 6 -0.000189130 -0.000124131 -0.000453738 6 6 0.000990097 0.000252572 0.001727478 7 1 0.000085612 -0.000179165 -0.000064293 8 1 0.000172832 0.000049902 0.000268649 9 1 0.000073815 -0.000021785 -0.000071278 10 6 0.000360512 -0.001213753 -0.001183133 11 6 -0.000326506 -0.000191065 -0.001111305 12 1 -0.000048224 -0.000007190 -0.000058631 13 1 0.000105951 0.000045081 0.000311159 14 1 -0.000025489 -0.000033692 -0.000137951 15 16 -0.000385028 -0.001272345 0.000169681 16 8 -0.002488209 0.000263739 0.001130982 17 8 -0.000154846 0.003542710 0.002096885 18 1 0.000103102 0.000021822 -0.000066631 19 1 0.000059325 -0.000103617 -0.000161053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542710 RMS 0.000909478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006371550 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.18397 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824532 -1.113703 -0.360105 2 6 0 1.601537 -1.555652 0.149948 3 6 0 0.617317 -0.620728 0.494701 4 6 0 0.878806 0.760731 0.366235 5 6 0 2.122162 1.194162 -0.102345 6 6 0 3.085505 0.255204 -0.484696 7 1 0 -1.074257 -0.673740 1.850897 8 1 0 3.577459 -1.839687 -0.665397 9 1 0 1.407451 -2.620762 0.258645 10 6 0 -0.760493 -1.026868 0.851147 11 6 0 -0.274215 1.699611 0.591944 12 1 0 2.331318 2.258878 -0.197805 13 1 0 4.039893 0.591292 -0.886892 14 1 0 -0.054393 2.749955 0.315240 15 16 0 -1.804543 -0.278652 -0.479457 16 8 0 -1.328389 1.348547 -0.316256 17 8 0 -3.183274 -0.487357 -0.056195 18 1 0 -0.656938 1.672570 1.629165 19 1 0 -0.921380 -2.117352 0.875847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417750 1.400581 0.000000 4 C 2.797664 2.436134 1.411846 0.000000 5 C 2.426109 2.810014 2.432046 1.397628 0.000000 6 C 1.399120 2.425722 2.796145 2.418504 1.398522 7 H 4.503627 3.291029 2.168755 2.841898 4.185846 8 H 1.089567 2.156324 3.405016 3.887052 3.411621 9 H 2.159212 1.088092 2.163370 3.424257 3.898047 10 C 3.785112 2.520016 1.479988 2.473449 3.761890 11 C 4.292245 3.782928 2.487622 1.503961 2.545612 12 H 3.412316 3.899249 3.421914 2.161567 1.089256 13 H 2.159078 3.410276 3.884819 3.404631 2.157929 14 H 4.865403 4.616023 3.441643 2.197833 2.707815 15 S 4.705304 3.691648 2.632757 2.999312 4.210749 16 O 4.828183 4.151649 2.884696 2.383911 3.460621 17 O 6.048008 4.906951 3.842625 4.270441 5.565725 18 H 4.882739 4.208350 2.858312 2.187453 3.309138 19 H 4.070226 2.684687 2.180079 3.432745 4.602839 6 7 8 9 10 6 C 0.000000 7 H 4.860200 0.000000 8 H 2.159454 5.415684 0.000000 9 H 3.411686 3.533417 2.484526 0.000000 10 C 4.268475 1.105733 4.666734 2.755274 0.000000 11 C 3.812241 2.803182 5.379864 4.648087 2.781608 12 H 2.160050 4.939167 4.309263 4.987260 4.632031 13 H 1.088841 5.937199 2.484465 4.308051 5.355644 14 H 4.089332 3.888451 5.934376 5.566398 3.879454 15 S 4.919105 2.473855 5.606902 4.043164 1.849425 16 O 4.550410 2.975026 5.861236 4.854972 2.707016 17 O 6.327132 2.849507 6.921520 5.072011 2.642766 18 H 4.525838 2.393427 5.960796 4.957088 2.811227 19 H 4.851311 1.748744 4.763621 2.461262 1.102565 11 12 13 14 15 11 C 0.000000 12 H 2.779439 0.000000 13 H 4.693278 2.484937 0.000000 14 H 1.108200 2.489174 4.782063 0.000000 15 S 2.720906 4.860425 5.922858 3.587064 0.000000 16 O 1.435046 3.773087 5.451377 1.996446 1.703272 17 O 3.696693 6.162190 7.350353 4.517527 1.457260 18 H 1.105909 3.551232 5.436904 1.802836 3.093630 19 H 3.881833 5.557351 5.920999 4.975602 2.449009 16 17 18 19 16 O 0.000000 17 O 2.622742 0.000000 18 H 2.083387 3.726674 0.000000 19 H 3.687713 2.939685 3.873102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298192 0.7325225 0.6033947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0491062440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000480 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -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) = -0.738740960903E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346366 0.000170854 0.001421644 2 6 0.000759516 -0.000149406 -0.000416268 3 6 0.000122730 -0.000495073 -0.001431145 4 6 -0.000351123 -0.000380098 -0.001504523 5 6 -0.000056063 -0.000104562 -0.000382545 6 6 0.000946564 0.000276192 0.001508227 7 1 0.000076702 -0.000159660 -0.000070910 8 1 0.000154186 0.000052201 0.000247450 9 1 0.000079078 -0.000016004 -0.000056349 10 6 0.000296303 -0.001012132 -0.001193007 11 6 -0.000186058 -0.000240558 -0.000948511 12 1 -0.000036276 -0.000006736 -0.000051523 13 1 0.000090961 0.000044418 0.000268553 14 1 -0.000017109 -0.000033932 -0.000113757 15 16 -0.001153453 -0.000757055 0.000197609 16 8 -0.001835173 0.000092958 0.000801518 17 8 -0.000374495 0.002795175 0.001948229 18 1 0.000089141 0.000006972 -0.000061897 19 1 0.000048202 -0.000083553 -0.000162795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795175 RMS 0.000776890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007324473 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 6.45275 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834735 -1.112244 -0.349615 2 6 0 1.607168 -1.556824 0.147239 3 6 0 0.618175 -0.624166 0.484239 4 6 0 0.876532 0.757888 0.355604 5 6 0 2.121941 1.193784 -0.104872 6 6 0 3.092789 0.257134 -0.473838 7 1 0 -1.068022 -0.687479 1.845329 8 1 0 3.593387 -1.836527 -0.644602 9 1 0 1.414548 -2.622391 0.254175 10 6 0 -0.758346 -1.034070 0.841799 11 6 0 -0.275081 1.697658 0.585184 12 1 0 2.328386 2.258918 -0.201985 13 1 0 4.050832 0.595587 -0.865233 14 1 0 -0.055354 2.747419 0.305570 15 16 0 -1.808466 -0.280207 -0.478948 16 8 0 -1.337567 1.348756 -0.312652 17 8 0 -3.186323 -0.473132 -0.044993 18 1 0 -0.649817 1.672829 1.625622 19 1 0 -0.917299 -2.125035 0.860798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417990 1.400545 0.000000 4 C 2.798087 2.436213 1.411867 0.000000 5 C 2.426054 2.809696 2.431729 1.397529 0.000000 6 C 1.399007 2.425542 2.796125 2.418785 1.398568 7 H 4.497746 3.285713 2.167910 2.844232 4.185487 8 H 1.089567 2.156459 3.405289 3.887506 3.411634 9 H 2.159176 1.088105 2.163341 3.424330 3.897757 10 C 3.786266 2.520186 1.480094 2.473928 3.762389 11 C 4.294223 3.785011 2.489772 1.504023 2.544755 12 H 3.412172 3.898974 3.421681 2.161453 1.089294 13 H 2.159037 3.410201 3.884844 3.404845 2.157918 14 H 4.866095 4.616877 3.442841 2.197532 2.706078 15 S 4.718934 3.699786 2.633368 2.997221 4.214342 16 O 4.844171 4.162374 2.890049 2.387033 3.469205 17 O 6.062541 4.918220 3.844099 4.264114 5.564158 18 H 4.878555 4.208355 2.861249 2.186276 3.302535 19 H 4.070456 2.684206 2.179928 3.432826 4.602614 6 7 8 9 10 6 C 0.000000 7 H 4.856251 0.000000 8 H 2.159439 5.408217 0.000000 9 H 3.411475 3.526869 2.484497 0.000000 10 C 4.269584 1.105938 4.668073 2.754910 0.000000 11 C 3.813028 2.811690 5.382182 4.650509 2.785989 12 H 2.159942 4.940479 4.309154 4.987019 4.632620 13 H 1.088847 5.932628 2.484575 4.307953 5.357045 14 H 4.088984 3.898062 5.935377 5.567595 3.883478 15 S 4.930625 2.473135 5.624020 4.051064 1.848090 16 O 4.565706 2.979227 5.879671 4.864714 2.710372 17 O 6.335964 2.847185 6.941386 5.086927 2.645019 18 H 4.518741 2.407119 5.956029 4.958970 2.820188 19 H 4.851473 1.748882 4.764007 2.460257 1.102648 11 12 13 14 15 11 C 0.000000 12 H 2.777172 0.000000 13 H 4.693804 2.484631 0.000000 14 H 1.108360 2.485651 4.781414 0.000000 15 S 2.719485 4.861832 5.936970 3.585441 0.000000 16 O 1.434127 3.778869 5.468771 1.995627 1.703795 17 O 3.685754 6.156359 7.361479 4.505309 1.457404 18 H 1.106144 3.543069 5.427791 1.802961 3.096132 19 H 3.886051 5.557250 5.921427 4.979161 2.447956 16 17 18 19 16 O 0.000000 17 O 2.609370 0.000000 18 H 2.082050 3.718866 0.000000 19 H 3.690642 2.949188 3.883333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396490 0.7305973 0.6014735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9867151367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742866864356E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237341 0.000180829 0.001308716 2 6 0.000749196 -0.000098758 -0.000317936 3 6 0.000144086 -0.000434720 -0.001289627 4 6 -0.000201035 -0.000339083 -0.001268916 5 6 0.000046488 -0.000085711 -0.000293635 6 6 0.000883457 0.000277291 0.001323913 7 1 0.000068008 -0.000147389 -0.000077546 8 1 0.000134400 0.000052335 0.000226925 9 1 0.000078534 -0.000011131 -0.000043562 10 6 0.000239318 -0.000857494 -0.001201811 11 6 -0.000085341 -0.000256411 -0.000814445 12 1 -0.000024412 -0.000005894 -0.000040071 13 1 0.000078496 0.000041809 0.000231471 14 1 -0.000010365 -0.000031312 -0.000093267 15 16 -0.001647494 -0.000365662 0.000203608 16 8 -0.001312158 -0.000003648 0.000496296 17 8 -0.000492824 0.002155114 0.001872331 18 1 0.000074557 -0.000003397 -0.000056240 19 1 0.000039747 -0.000066768 -0.000166205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155114 RMS 0.000684994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008103017 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.72155 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845248 -1.110564 -0.338764 2 6 0 1.613282 -1.557786 0.144901 3 6 0 0.619232 -0.627502 0.473578 4 6 0 0.875036 0.755062 0.345488 5 6 0 2.122455 1.193506 -0.106934 6 6 0 3.100421 0.259268 -0.463016 7 1 0 -1.061933 -0.701824 1.838752 8 1 0 3.609481 -1.833160 -0.623290 9 1 0 1.422281 -2.623814 0.250253 10 6 0 -0.756359 -1.041016 0.831211 11 6 0 -0.275392 1.695426 0.578572 12 1 0 2.326234 2.259056 -0.205441 13 1 0 4.061783 0.600036 -0.844117 14 1 0 -0.055869 2.744757 0.296659 15 16 0 -1.814161 -0.280868 -0.478399 16 8 0 -1.344912 1.348511 -0.310425 17 8 0 -3.190178 -0.460822 -0.032683 18 1 0 -0.643173 1.672217 1.621733 19 1 0 -0.913458 -2.132442 0.843538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418346 1.400569 0.000000 4 C 2.798302 2.436085 1.411852 0.000000 5 C 2.425885 2.809322 2.431614 1.397488 0.000000 6 C 1.398926 2.425456 2.796403 2.419055 1.398576 7 H 4.491626 3.280027 2.166919 2.846788 4.185486 8 H 1.089565 2.156562 3.405631 3.887751 3.411536 9 H 2.159097 1.088115 2.163336 3.424229 3.897404 10 C 3.787512 2.520569 1.480251 2.474525 3.763080 11 C 4.295751 3.786627 2.491459 1.504027 2.543916 12 H 3.411963 3.898632 3.421570 2.161365 1.089324 13 H 2.159050 3.410208 3.885142 3.405077 2.157925 14 H 4.866595 4.617464 3.443718 2.197238 2.704507 15 S 4.734763 3.710308 2.635870 2.997285 4.220036 16 O 4.858529 4.171906 2.894331 2.389681 3.476790 17 O 6.078011 4.930324 3.846516 4.259971 5.564745 18 H 4.874064 4.207795 2.863675 2.185162 3.296384 19 H 4.070619 2.683791 2.179645 3.432847 4.602400 6 7 8 9 10 6 C 0.000000 7 H 4.852528 0.000000 8 H 2.159417 5.400341 0.000000 9 H 3.411315 3.519757 2.484363 0.000000 10 C 4.270892 1.106150 4.669435 2.754856 0.000000 11 C 3.813603 2.820196 5.384016 4.652495 2.789851 12 H 2.159830 4.942187 4.309008 4.986703 4.633304 13 H 1.088842 5.928330 2.484710 4.307880 5.358570 14 H 4.088634 3.907574 5.936196 5.568539 3.886966 15 S 4.944199 2.472294 5.643270 4.061389 1.847118 16 O 4.579381 2.983775 5.896349 4.873508 2.712852 17 O 6.346287 2.844254 6.961860 5.102290 2.646963 18 H 4.511884 2.420439 5.950870 4.960134 2.828315 19 H 4.851658 1.749047 4.764256 2.459493 1.102743 11 12 13 14 15 11 C 0.000000 12 H 2.775034 0.000000 13 H 4.694146 2.484429 0.000000 14 H 1.108495 2.482423 4.780822 0.000000 15 S 2.718590 4.865038 5.952853 3.584231 0.000000 16 O 1.433366 3.783838 5.484287 1.994915 1.703904 17 O 3.676821 6.152917 7.373927 4.495342 1.457556 18 H 1.106339 3.535579 5.419096 1.803078 3.097791 19 H 3.889718 5.557087 5.921794 4.982128 2.446856 16 17 18 19 16 O 0.000000 17 O 2.599198 0.000000 18 H 2.080975 3.711359 0.000000 19 H 3.692535 2.957285 3.892822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498207 0.7283212 0.5993386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9100055565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 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) = -0.746520338435E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114360 0.000177017 0.001194890 2 6 0.000706500 -0.000061137 -0.000249817 3 6 0.000150469 -0.000375307 -0.001166889 4 6 -0.000098709 -0.000294458 -0.001071839 5 6 0.000116534 -0.000068907 -0.000200488 6 6 0.000811889 0.000263994 0.001178090 7 1 0.000059563 -0.000138806 -0.000083365 8 1 0.000115533 0.000050375 0.000205962 9 1 0.000073940 -0.000007389 -0.000034610 10 6 0.000192545 -0.000738981 -0.001198605 11 6 -0.000023432 -0.000252553 -0.000710490 12 1 -0.000014375 -0.000004713 -0.000027518 13 1 0.000068558 0.000038193 0.000201491 14 1 -0.000005642 -0.000027503 -0.000076954 15 16 -0.001917298 -0.000087969 0.000187123 16 8 -0.000919536 -0.000055782 0.000228213 17 8 -0.000524335 0.001646435 0.001843828 18 1 0.000059900 -0.000010087 -0.000050647 19 1 0.000033534 -0.000052421 -0.000168376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917298 RMS 0.000621168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008693338 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.99044 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855698 -1.108769 -0.327844 2 6 0 1.619559 -1.558558 0.142823 3 6 0 0.620402 -0.630642 0.462883 4 6 0 0.874162 0.752362 0.336020 5 6 0 2.123593 1.193327 -0.108349 6 6 0 3.108162 0.261496 -0.452260 7 1 0 -1.056178 -0.716722 1.831278 8 1 0 3.625229 -1.829723 -0.602047 9 1 0 1.430188 -2.625030 0.246700 10 6 0 -0.754542 -1.047696 0.819586 11 6 0 -0.275339 1.693056 0.572103 12 1 0 2.324900 2.259278 -0.207853 13 1 0 4.072543 0.604478 -0.823588 14 1 0 -0.056060 2.742103 0.288513 15 16 0 -1.821159 -0.280778 -0.477884 16 8 0 -1.350570 1.347959 -0.309704 17 8 0 -3.194397 -0.450381 -0.019169 18 1 0 -0.637331 1.670905 1.617477 19 1 0 -0.909844 -2.139550 0.824344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418761 1.400636 0.000000 4 C 2.798394 2.435835 1.411804 0.000000 5 C 2.425655 2.808916 2.431616 1.397495 0.000000 6 C 1.398872 2.425419 2.796846 2.419315 1.398556 7 H 4.485341 3.274009 2.165833 2.849600 4.185855 8 H 1.089559 2.156635 3.406003 3.887866 3.411375 9 H 2.158988 1.088124 2.163347 3.424021 3.897015 10 C 3.788688 2.520981 1.480419 2.475221 3.763895 11 C 4.296920 3.787864 2.492760 1.503993 2.543151 12 H 3.411728 3.898250 3.421526 2.161304 1.089347 13 H 2.159095 3.410250 3.885590 3.405319 2.157942 14 H 4.866975 4.617858 3.444331 2.196962 2.703164 15 S 4.751955 3.722437 2.639823 2.999095 4.227365 16 O 4.871195 4.180226 2.897669 2.391888 3.483427 17 O 6.093637 4.942517 3.849358 4.257455 5.566934 18 H 4.869510 4.206851 2.865677 2.184140 3.290784 19 H 4.070547 2.683263 2.179245 3.432826 4.602143 6 7 8 9 10 6 C 0.000000 7 H 4.849039 0.000000 8 H 2.159396 5.392162 0.000000 9 H 3.411184 3.512056 2.484168 0.000000 10 C 4.272242 1.106367 4.670653 2.754855 0.000000 11 C 3.814021 2.828827 5.385446 4.654092 2.793314 12 H 2.159715 4.944322 4.308848 4.986341 4.634077 13 H 1.088831 5.924328 2.484855 4.307817 5.360079 14 H 4.088331 3.917121 5.936883 5.569273 3.890050 15 S 4.959125 2.471330 5.663726 4.073303 1.846418 16 O 4.591407 2.988876 5.911151 4.881275 2.714720 17 O 6.357404 2.840259 6.982094 5.117282 2.648242 18 H 4.505437 2.433497 5.945596 4.960719 2.835694 19 H 4.851712 1.749219 4.764186 2.458681 1.102854 11 12 13 14 15 11 C 0.000000 12 H 2.773118 0.000000 13 H 4.694362 2.484300 0.000000 14 H 1.108606 2.479611 4.780331 0.000000 15 S 2.718097 4.869765 5.969834 3.583399 0.000000 16 O 1.432759 3.788134 5.497909 1.994307 1.703679 17 O 3.669445 6.151463 7.387032 4.487292 1.457727 18 H 1.106497 3.528856 5.411006 1.803188 3.098557 19 H 3.892954 5.556859 5.921955 4.984636 2.445675 16 17 18 19 16 O 0.000000 17 O 2.591937 0.000000 18 H 2.080152 3.703654 0.000000 19 H 3.693646 2.963780 3.901653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600177 0.7258547 0.5970976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8251330710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 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) = -0.749818111683E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989686 0.000166620 0.001081844 2 6 0.000646502 -0.000035016 -0.000209013 3 6 0.000147340 -0.000321592 -0.001057856 4 6 -0.000033694 -0.000252249 -0.000908114 5 6 0.000158401 -0.000054056 -0.000111191 6 6 0.000738640 0.000244904 0.001065988 7 1 0.000051763 -0.000131743 -0.000087570 8 1 0.000098832 0.000046903 0.000184849 9 1 0.000067215 -0.000004731 -0.000029515 10 6 0.000155502 -0.000647759 -0.001179042 11 6 0.000007913 -0.000238584 -0.000632897 12 1 -0.000006742 -0.000003364 -0.000015399 13 1 0.000060371 0.000034356 0.000178329 14 1 -0.000002730 -0.000023624 -0.000064518 15 16 -0.002025774 0.000091746 0.000160540 16 8 -0.000634728 -0.000085693 0.000002267 17 8 -0.000493532 0.001268120 0.001835132 18 1 0.000046008 -0.000013957 -0.000045940 19 1 0.000029027 -0.000040281 -0.000167894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025774 RMS 0.000573867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009180410 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 7.25941 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865826 -1.106927 -0.317095 2 6 0 1.625756 -1.559171 0.140855 3 6 0 0.621616 -0.633553 0.452286 4 6 0 0.873735 0.749842 0.327257 5 6 0 2.125205 1.193243 -0.109012 6 6 0 3.115828 0.263755 -0.441542 7 1 0 -1.050852 -0.732058 1.823070 8 1 0 3.640289 -1.826298 -0.581354 9 1 0 1.437925 -2.626068 0.243248 10 6 0 -0.752885 -1.054128 0.807182 11 6 0 -0.275111 1.690645 0.565733 12 1 0 2.324306 2.259577 -0.209042 13 1 0 4.082988 0.608838 -0.803538 14 1 0 -0.056063 2.739532 0.281019 15 16 0 -1.829017 -0.280129 -0.477443 16 8 0 -1.354781 1.347174 -0.310502 17 8 0 -3.198604 -0.441511 -0.004463 18 1 0 -0.632506 1.669086 1.612834 19 1 0 -0.906429 -2.146362 0.803637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419196 1.400734 0.000000 4 C 2.798429 2.435534 1.411728 0.000000 5 C 2.425407 2.808499 2.431670 1.397539 0.000000 6 C 1.398842 2.425399 2.797352 2.419569 1.398519 7 H 4.478972 3.267750 2.164694 2.852633 4.186533 8 H 1.089550 2.156684 3.406382 3.887916 3.411189 9 H 2.158859 1.088133 2.163371 3.423760 3.896611 10 C 3.789704 2.521308 1.480570 2.475990 3.764770 11 C 4.297823 3.788816 2.493769 1.503938 2.542481 12 H 3.411491 3.897851 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886094 3.405567 2.157964 14 H 4.867280 4.618117 3.444746 2.196708 2.702048 15 S 4.769786 3.735465 2.644788 3.002207 4.235852 16 O 4.882230 4.187381 2.900218 2.393705 3.489212 17 O 6.108831 4.954264 3.852217 4.255972 5.570125 18 H 4.865099 4.205723 2.867375 2.183226 3.285749 19 H 4.070181 2.682543 2.178753 3.432772 4.601815 6 7 8 9 10 6 C 0.000000 7 H 4.845753 0.000000 8 H 2.159381 5.383810 0.000000 9 H 3.411066 3.503872 2.483950 0.000000 10 C 4.273531 1.106590 4.671644 2.754753 0.000000 11 C 3.814326 2.837632 5.386562 4.655373 2.796488 12 H 2.159599 4.946822 4.308689 4.985957 4.634917 13 H 1.088817 5.920589 2.485001 4.307752 5.361487 14 H 4.088086 3.926762 5.937466 5.569837 3.892847 15 S 4.974795 2.470250 5.684606 4.086041 1.845913 16 O 4.601881 2.994612 5.924104 4.887995 2.716200 17 O 6.368711 2.834983 7.001492 5.131379 2.648699 18 H 4.499490 2.446365 5.940449 4.960927 2.842439 19 H 4.851566 1.749388 4.763747 2.457672 1.102980 11 12 13 14 15 11 C 0.000000 12 H 2.771449 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.108696 2.477230 4.779944 0.000000 15 S 2.717865 4.875678 5.987354 3.582873 0.000000 16 O 1.432287 3.791893 5.509769 1.993797 1.703198 17 O 3.663062 6.151444 7.400225 4.480636 1.457917 18 H 1.106623 3.522875 5.403597 1.803294 3.098440 19 H 3.895868 5.556570 5.921860 4.986804 2.444414 16 17 18 19 16 O 0.000000 17 O 2.587032 0.000000 18 H 2.079550 3.695284 0.000000 19 H 3.694200 2.968772 3.909920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700327 0.7233301 0.5948422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7377645613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 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) = -0.752838308748E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871196 0.000154768 0.000972354 2 6 0.000580546 -0.000017469 -0.000189603 3 6 0.000138356 -0.000275492 -0.000960768 4 6 0.000005187 -0.000215234 -0.000772083 5 6 0.000179063 -0.000040696 -0.000029802 6 6 0.000667697 0.000225759 0.000979539 7 1 0.000044957 -0.000125174 -0.000089836 8 1 0.000084601 0.000042709 0.000164318 9 1 0.000059836 -0.000002925 -0.000027523 10 6 0.000126560 -0.000576755 -0.001143734 11 6 0.000018666 -0.000220647 -0.000575580 12 1 -0.000001378 -0.000002032 -0.000004338 13 1 0.000053237 0.000030791 0.000160697 14 1 -0.000001211 -0.000020228 -0.000055278 15 16 -0.002030815 0.000193774 0.000135964 16 8 -0.000429151 -0.000107022 -0.000183151 17 8 -0.000426565 0.001001972 0.001825867 18 1 0.000033473 -0.000015819 -0.000042435 19 1 0.000025745 -0.000030281 -0.000164607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030815 RMS 0.000535583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009660098 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.52847 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875480 -1.105067 -0.306687 2 6 0 1.631720 -1.559655 0.138848 3 6 0 0.622824 -0.636238 0.441863 4 6 0 0.873603 0.747516 0.319201 5 6 0 2.127149 1.193256 -0.108875 6 6 0 3.123302 0.266026 -0.430817 7 1 0 -1.045966 -0.747705 1.814303 8 1 0 3.654485 -1.822911 -0.561534 9 1 0 1.445286 -2.626958 0.239626 10 6 0 -0.751367 -1.060349 0.794251 11 6 0 -0.274857 1.688249 0.559404 12 1 0 2.324322 2.259960 -0.208929 13 1 0 4.093056 0.613106 -0.783810 14 1 0 -0.055994 2.737068 0.274021 15 16 0 -1.837385 -0.279120 -0.477076 16 8 0 -1.357782 1.346172 -0.312762 17 8 0 -3.202539 -0.433808 0.011339 18 1 0 -0.628801 1.666929 1.607785 19 1 0 -0.903175 -2.152900 0.781853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419625 1.400852 0.000000 4 C 2.798448 2.435222 1.411634 0.000000 5 C 2.425164 2.808084 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797863 2.419815 1.398471 7 H 4.472588 3.261351 2.163534 2.855829 4.187433 8 H 1.089539 2.156715 3.406753 3.887943 3.411000 9 H 2.158719 1.088141 2.163403 3.423482 3.896207 10 C 3.790526 2.521500 1.480693 2.476808 3.765664 11 C 4.298529 3.789562 2.494571 1.503874 2.541898 12 H 3.411267 3.897448 3.421488 2.161248 1.089378 13 H 2.159226 3.410332 3.886597 3.405815 2.157985 14 H 4.867522 4.618277 3.445019 2.196477 2.701125 15 S 4.787726 3.748842 2.650398 3.006242 4.245114 16 O 4.891740 4.193436 2.902104 2.395171 3.494238 17 O 6.123239 4.965265 3.854833 4.255025 5.573811 18 H 4.860983 4.204590 2.868888 2.182427 3.281241 19 H 4.069534 2.681620 2.178194 3.432695 4.601415 6 7 8 9 10 6 C 0.000000 7 H 4.842624 0.000000 8 H 2.159376 5.375399 0.000000 9 H 3.410952 3.495359 2.483729 0.000000 10 C 4.274708 1.106816 4.672386 2.754479 0.000000 11 C 3.814543 2.846621 5.387437 4.656411 2.799466 12 H 2.159484 4.949581 4.308538 4.985567 4.635805 13 H 1.088802 5.917055 2.485142 4.307682 5.362757 14 H 4.087881 3.936516 5.937948 5.570261 3.895454 15 S 4.990765 2.469075 5.705354 4.099016 1.845541 16 O 4.610940 3.000993 5.935301 4.893679 2.717455 17 O 6.379776 2.828431 7.019728 5.144347 2.648348 18 H 4.494074 2.459092 5.935610 4.960964 2.848668 19 H 4.851215 1.749547 4.762966 2.456422 1.103116 11 12 13 14 15 11 C 0.000000 12 H 2.770004 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.108768 2.475233 4.779627 0.000000 15 S 2.717780 4.882483 6.005021 3.582582 0.000000 16 O 1.431927 3.795218 5.520046 1.993379 1.702526 17 O 3.657161 6.152325 7.413096 4.474841 1.458123 18 H 1.106722 3.517537 5.396869 1.803394 3.097488 19 H 3.898550 5.556232 5.921521 4.988727 2.443092 16 17 18 19 16 O 0.000000 17 O 2.583892 0.000000 18 H 2.079134 3.685901 0.000000 19 H 3.694368 2.972549 3.917721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797563 0.7208385 0.5926366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6521499280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.755631684430E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762937 0.000144119 0.000868600 2 6 0.000515808 -0.000005680 -0.000185063 3 6 0.000126311 -0.000236919 -0.000874368 4 6 0.000027162 -0.000184008 -0.000658239 5 6 0.000185317 -0.000028530 0.000042116 6 6 0.000601287 0.000209191 0.000911010 7 1 0.000039273 -0.000118739 -0.000090300 8 1 0.000072651 0.000038417 0.000144961 9 1 0.000052706 -0.000001676 -0.000027683 10 6 0.000103971 -0.000520481 -0.001095994 11 6 0.000017185 -0.000202335 -0.000532518 12 1 0.000002137 -0.000000833 0.000005468 13 1 0.000046775 0.000027697 0.000147113 14 1 -0.000000656 -0.000017469 -0.000048475 15 16 -0.001975774 0.000239049 0.000119869 16 8 -0.000278591 -0.000126589 -0.000332876 17 8 -0.000344334 0.000823396 0.001805456 18 1 0.000022526 -0.000016371 -0.000040046 19 1 0.000023310 -0.000022238 -0.000159031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975774 RMS 0.000502433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010192338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.79757 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884591 -1.103195 -0.296735 2 6 0 1.637368 -1.560033 0.136677 3 6 0 0.623994 -0.638720 0.431656 4 6 0 0.873655 0.745373 0.311832 5 6 0 2.129307 1.193369 -0.107926 6 6 0 3.130518 0.268314 -0.420045 7 1 0 -1.041481 -0.763557 1.805141 8 1 0 3.667754 -1.819562 -0.542792 9 1 0 1.452171 -2.627732 0.235613 10 6 0 -0.749968 -1.066401 0.781006 11 6 0 -0.274678 1.685892 0.553067 12 1 0 2.324815 2.260436 -0.207489 13 1 0 4.102720 0.617311 -0.764261 14 1 0 -0.055942 2.734711 0.267368 15 16 0 -1.846018 -0.277925 -0.476757 16 8 0 -1.359770 1.344937 -0.316399 17 8 0 -3.206057 -0.426870 0.028091 18 1 0 -0.626247 1.664568 1.602326 19 1 0 -0.900039 -2.159192 0.759373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420039 1.400984 0.000000 4 C 2.798468 2.434919 1.411525 0.000000 5 C 2.424936 2.807678 2.431803 1.397698 0.000000 6 C 1.398830 2.425343 2.798351 2.420053 1.398416 7 H 4.466238 3.254901 2.162372 2.859124 4.188470 8 H 1.089527 2.156733 3.407111 3.887964 3.410819 9 H 2.158572 1.088149 2.163441 3.423204 3.895811 10 C 3.791160 2.521548 1.480786 2.477661 3.766562 11 C 4.299087 3.790162 2.495230 1.503808 2.541384 12 H 3.411060 3.897052 3.421462 2.161244 1.089388 13 H 2.159296 3.410347 3.887076 3.406058 2.158003 14 H 4.867697 4.618355 3.445191 2.196268 2.700350 15 S 4.805428 3.762191 2.656379 3.010919 4.254874 16 O 4.899830 4.198447 2.903412 2.396317 3.498584 17 O 6.136687 4.975401 3.857077 4.254258 5.577615 18 H 4.857256 4.203585 2.870315 2.181743 3.277204 19 H 4.068650 2.680518 2.177593 3.432606 4.600958 6 7 8 9 10 6 C 0.000000 7 H 4.839606 0.000000 8 H 2.159379 5.367013 0.000000 9 H 3.410838 3.486670 2.483517 0.000000 10 C 4.275764 1.107045 4.672896 2.754019 0.000000 11 C 3.814686 2.855780 5.388124 4.657267 2.802316 12 H 2.159371 4.952491 4.308398 4.985181 4.636729 13 H 1.088788 5.913664 2.485275 4.307604 5.363889 14 H 4.087686 3.946379 5.938322 5.570566 3.897942 15 S 5.006746 2.467828 5.725616 4.111826 1.845261 16 O 4.618716 3.007987 5.944855 4.898349 2.718586 17 O 6.390328 2.820754 7.036673 5.156156 2.647311 18 H 4.489186 2.471708 5.931200 4.961004 2.854482 19 H 4.850691 1.749696 4.761902 2.454943 1.103259 11 12 13 14 15 11 C 0.000000 12 H 2.768738 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.108824 2.473547 4.779342 0.000000 15 S 2.717761 4.889952 6.022590 3.582467 0.000000 16 O 1.431658 3.798179 5.528907 1.993043 1.701715 17 O 3.651349 6.153670 7.425386 4.469460 1.458342 18 H 1.106798 3.512728 5.390789 1.803487 3.095756 19 H 3.901065 5.555863 5.920981 4.990476 2.441732 16 17 18 19 16 O 0.000000 17 O 2.582005 0.000000 18 H 2.078876 3.675289 0.000000 19 H 3.694260 2.975472 3.925133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891435 0.7184340 0.5905213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710379493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758232415182E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666387 0.000135531 0.000771978 2 6 0.000456089 0.000002449 -0.000189672 3 6 0.000113125 -0.000204874 -0.000797385 4 6 0.000038730 -0.000158150 -0.000562038 5 6 0.000182472 -0.000017438 0.000104322 6 6 0.000540398 0.000195746 0.000854476 7 1 0.000034653 -0.000112368 -0.000089325 8 1 0.000062654 0.000034388 0.000127109 9 1 0.000046267 -0.000000749 -0.000029137 10 6 0.000086204 -0.000474871 -0.001039975 11 6 0.000009198 -0.000185452 -0.000498979 12 1 0.000004257 0.000000161 0.000013991 13 1 0.000040848 0.000025083 0.000136323 14 1 -0.000000723 -0.000015310 -0.000043423 15 16 -0.001889170 0.000246106 0.000113534 16 8 -0.000165825 -0.000146866 -0.000452294 17 8 -0.000260176 0.000708617 0.001770895 18 1 0.000013168 -0.000016137 -0.000038518 19 1 0.000021445 -0.000015863 -0.000151881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889170 RMS 0.000472678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010792413 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.06671 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893138 -1.101304 -0.287309 2 6 0 1.642669 -1.560319 0.134254 3 6 0 0.625106 -0.641027 0.421688 4 6 0 0.873814 0.743396 0.305118 5 6 0 2.131591 1.193587 -0.106176 6 6 0 3.137440 0.270634 -0.409204 7 1 0 -1.037339 -0.779523 1.795724 8 1 0 3.680095 -1.816235 -0.525242 9 1 0 1.458553 -2.628409 0.231050 10 6 0 -0.748667 -1.072319 0.767620 11 6 0 -0.274636 1.683581 0.546687 12 1 0 2.325666 2.261016 -0.204739 13 1 0 4.111971 0.621487 -0.744792 14 1 0 -0.055969 2.732445 0.260937 15 16 0 -1.854754 -0.276680 -0.476451 16 8 0 -1.360894 1.343436 -0.321315 17 8 0 -3.209084 -0.420358 0.045631 18 1 0 -0.624829 1.662098 1.596461 19 1 0 -0.896986 -2.165266 0.736504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420434 1.401124 0.000000 4 C 2.798492 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431861 1.397798 0.000000 6 C 1.398840 2.425299 2.798808 2.420281 1.398356 7 H 4.459958 3.248472 2.161222 2.862464 4.189571 8 H 1.089514 2.156742 3.407455 3.887985 3.410647 9 H 2.158421 1.088156 2.163485 3.422934 3.895428 10 C 3.791630 2.521464 1.480856 2.478543 3.767457 11 C 4.299526 3.790652 2.495789 1.503742 2.540916 12 H 3.410870 3.896666 3.421427 2.161249 1.089396 13 H 2.159364 3.410345 3.887524 3.406293 2.158016 14 H 4.867796 4.618359 3.445289 2.196079 2.699681 15 S 4.822682 3.775269 2.662538 3.016038 4.264943 16 O 4.906597 4.202467 2.904194 2.397162 3.502312 17 O 6.149118 4.984664 3.858903 4.253436 5.581279 18 H 4.853975 4.202805 2.871727 2.181173 3.273581 19 H 4.067585 2.679274 2.176966 3.432513 4.600466 6 7 8 9 10 6 C 0.000000 7 H 4.836664 0.000000 8 H 2.159389 5.358717 0.000000 9 H 3.410724 3.477940 2.483315 0.000000 10 C 4.276711 1.107276 4.673204 2.753388 0.000000 11 C 3.814761 2.865081 5.388659 4.657985 2.805084 12 H 2.159260 4.955455 4.308268 4.984804 4.637685 13 H 1.088774 5.910368 2.485399 4.307519 5.364902 14 H 4.087476 3.956334 5.938581 5.570766 3.900357 15 S 5.022556 2.466535 5.745186 4.124220 1.845042 16 O 4.625325 3.015542 5.952872 4.902035 2.719645 17 O 6.400212 2.812170 7.052316 5.166886 2.645747 18 H 4.484811 2.484227 5.927293 4.961178 2.859956 19 H 4.850036 1.749838 4.760620 2.453273 1.103404 11 12 13 14 15 11 C 0.000000 12 H 2.767606 0.000000 13 H 4.694495 2.484069 0.000000 14 H 1.108866 2.472101 4.779054 0.000000 15 S 2.717757 4.897922 6.039911 3.582485 0.000000 16 O 1.431461 3.800824 5.536497 1.992785 1.700806 17 O 3.645353 6.155153 7.436939 4.464153 1.458569 18 H 1.106853 3.508340 5.385315 1.803571 3.093305 19 H 3.903456 5.555483 5.920294 4.992099 2.440356 16 17 18 19 16 O 0.000000 17 O 2.580974 0.000000 18 H 2.078750 3.663341 0.000000 19 H 3.693939 2.977887 3.932215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981828 0.7161454 0.5885187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960043144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760665289365E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581570 0.000129032 0.000683204 2 6 0.000402812 0.000008245 -0.000198946 3 6 0.000100053 -0.000178243 -0.000728641 4 6 0.000044007 -0.000136815 -0.000480077 5 6 0.000174094 -0.000007470 0.000157140 6 6 0.000485280 0.000184853 0.000805865 7 1 0.000030929 -0.000106117 -0.000087304 8 1 0.000054302 0.000030764 0.000110901 9 1 0.000040678 0.000000031 -0.000031200 10 6 0.000072001 -0.000437023 -0.000979614 11 6 -0.000001742 -0.000170656 -0.000471683 12 1 0.000005368 0.000000930 0.000021287 13 1 0.000035404 0.000022866 0.000127413 14 1 -0.000001156 -0.000013656 -0.000039602 15 16 -0.001788122 0.000229637 0.000115213 16 8 -0.000079708 -0.000167968 -0.000545997 17 8 -0.000181019 0.000637915 0.001723485 18 1 0.000005288 -0.000015476 -0.000037611 19 1 0.000019962 -0.000010849 -0.000143833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788122 RMS 0.000445581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011441614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.33587 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901128 -1.099384 -0.278449 2 6 0 1.647616 -1.560526 0.131523 3 6 0 0.626149 -0.643184 0.411969 4 6 0 0.874027 0.741564 0.299025 5 6 0 2.133935 1.193909 -0.103656 6 6 0 3.144050 0.272998 -0.398286 7 1 0 -1.033483 -0.795533 1.786163 8 1 0 3.691545 -1.812916 -0.508940 9 1 0 1.464444 -2.629007 0.225843 10 6 0 -0.747449 -1.078129 0.754225 11 6 0 -0.274769 1.681312 0.540243 12 1 0 2.326774 2.261705 -0.200719 13 1 0 4.120810 0.625666 -0.725345 14 1 0 -0.056117 2.730251 0.254635 15 16 0 -1.863485 -0.275482 -0.476124 16 8 0 -1.361275 1.341639 -0.327404 17 8 0 -3.211593 -0.414006 0.063800 18 1 0 -0.624503 1.659586 1.590206 19 1 0 -0.893989 -2.171146 0.713483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420810 1.401271 0.000000 4 C 2.798519 2.434362 1.411286 0.000000 5 C 2.424528 2.806907 2.431913 1.397904 0.000000 6 C 1.398859 2.425247 2.799237 2.420497 1.398291 7 H 4.453775 3.242119 2.160092 2.865805 4.190684 8 H 1.089501 2.156742 3.407784 3.888005 3.410484 9 H 2.158267 1.088164 2.163533 3.422674 3.895058 10 C 3.791963 2.521270 1.480908 2.479450 3.768354 11 C 4.299867 3.791059 2.496276 1.503677 2.540477 12 H 3.410696 3.896292 3.421388 2.161261 1.089402 13 H 2.159430 3.410329 3.887945 3.406518 2.158024 14 H 4.867811 4.618293 3.445331 2.195908 2.699082 15 S 4.839363 3.787929 2.668744 3.021458 4.275185 16 O 4.912135 4.205544 2.904488 2.397723 3.505478 17 O 6.160538 4.993096 3.860312 4.252406 5.584631 18 H 4.851172 4.202309 2.873173 2.180712 3.270322 19 H 4.066388 2.677927 2.176327 3.432425 4.599961 6 7 8 9 10 6 C 0.000000 7 H 4.833773 0.000000 8 H 2.159405 5.350556 0.000000 9 H 3.410608 3.469274 2.483121 0.000000 10 C 4.277569 1.107507 4.673346 2.752614 0.000000 11 C 3.814776 2.874495 5.389069 4.658601 2.807798 12 H 2.159150 4.958400 4.308148 4.984439 4.638670 13 H 1.088761 5.907132 2.485514 4.307428 5.365817 14 H 4.087232 3.966355 5.938718 5.570869 3.902728 15 S 5.038085 2.465219 5.763952 4.136055 1.844868 16 O 4.630872 3.023594 5.959459 4.904773 2.720658 17 O 6.409345 2.802902 7.066703 5.176660 2.643813 18 H 4.480929 2.496652 5.923931 4.961574 2.865146 19 H 4.849292 1.749976 4.759177 2.451456 1.103549 11 12 13 14 15 11 C 0.000000 12 H 2.766570 0.000000 13 H 4.694381 2.484034 0.000000 14 H 1.108897 2.470840 4.778740 0.000000 15 S 2.717731 4.906265 6.056894 3.582599 0.000000 16 O 1.431323 3.803192 5.542943 1.992599 1.699827 17 O 3.638996 6.156534 7.447670 4.458677 1.458801 18 H 1.106891 3.504282 5.380406 1.803645 3.090191 19 H 3.905750 5.555111 5.919509 4.993622 2.438982 16 17 18 19 16 O 0.000000 17 O 2.580506 0.000000 18 H 2.078738 3.650032 0.000000 19 H 3.693435 2.980087 3.939007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068766 0.7139854 0.5866404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278330573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 0.000121 -0.000048 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) = -0.762949651738E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507739 0.000124154 0.000602680 2 6 0.000356224 0.000012508 -0.000209732 3 6 0.000087714 -0.000155968 -0.000667119 4 6 0.000045432 -0.000119231 -0.000409949 5 6 0.000162540 0.000001265 0.000201079 6 6 0.000435652 0.000175736 0.000762595 7 1 0.000027917 -0.000100060 -0.000084598 8 1 0.000047315 0.000027589 0.000096373 9 1 0.000035926 0.000000754 -0.000033398 10 6 0.000060448 -0.000404949 -0.000918092 11 6 -0.000013590 -0.000157975 -0.000448528 12 1 0.000005761 0.000001450 0.000027407 13 1 0.000030440 0.000020946 0.000119766 14 1 -0.000001789 -0.000012400 -0.000036640 15 16 -0.001682458 0.000200586 0.000122278 16 8 -0.000013206 -0.000189006 -0.000617664 17 8 -0.000109550 0.000596109 0.001666104 18 1 -0.000001242 -0.000014602 -0.000037132 19 1 0.000018727 -0.000006907 -0.000135431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682458 RMS 0.000420782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012120888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.60503 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908583 -1.097429 -0.270169 2 6 0 1.652223 -1.560660 0.128461 3 6 0 0.627118 -0.645214 0.402505 4 6 0 0.874256 0.739858 0.293516 5 6 0 2.136287 1.194334 -0.100406 6 6 0 3.150343 0.275416 -0.387298 7 1 0 -1.029860 -0.811534 1.776543 8 1 0 3.702154 -1.809591 -0.493896 9 1 0 1.469876 -2.629535 0.219952 10 6 0 -0.746304 -1.083852 0.740917 11 6 0 -0.275096 1.679082 0.533728 12 1 0 2.328055 2.262505 -0.195494 13 1 0 4.129236 0.629869 -0.705899 14 1 0 -0.056412 2.728110 0.248395 15 16 0 -1.872142 -0.274395 -0.475751 16 8 0 -1.361011 1.339526 -0.334556 17 8 0 -3.213577 -0.407626 0.082451 18 1 0 -0.625204 1.657080 1.583583 19 1 0 -0.891029 -2.176851 0.690482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421171 1.401421 0.000000 4 C 2.798545 2.434103 1.411162 0.000000 5 C 2.424343 2.806544 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799645 2.420700 1.398223 7 H 4.447707 3.235882 2.158986 2.869119 4.191769 8 H 1.089488 2.156737 3.408101 3.888022 3.410329 9 H 2.158112 1.088171 2.163584 3.422424 3.894702 10 C 3.792186 2.520988 1.480950 2.480383 3.769255 11 C 4.300125 3.791401 2.496710 1.503613 2.540054 12 H 3.410535 3.895932 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888344 3.406732 2.158028 14 H 4.867737 4.618156 3.445327 2.195752 2.698530 15 S 4.855408 3.800092 2.674910 3.027075 4.285504 16 O 4.916537 4.207737 2.904326 2.398020 3.508134 17 O 6.170981 5.000761 3.861324 4.251076 5.587553 18 H 4.848852 4.202131 2.874685 2.180355 3.267382 19 H 4.065102 2.676507 2.175687 3.432347 4.599460 6 7 8 9 10 6 C 0.000000 7 H 4.830918 0.000000 8 H 2.159425 5.342562 0.000000 9 H 3.410494 3.460749 2.482932 0.000000 10 C 4.278357 1.107738 4.673354 2.751725 0.000000 11 C 3.814734 2.883994 5.389375 4.659137 2.810475 12 H 2.159043 4.961273 4.308035 4.984087 4.639682 13 H 1.088748 5.903933 2.485621 4.307332 5.366656 14 H 4.086942 3.976420 5.938733 5.570882 3.905072 15 S 5.053264 2.463897 5.781862 4.147261 1.844726 16 O 4.635454 3.032071 5.964728 4.906613 2.721630 17 O 6.417686 2.793154 7.079902 5.185607 2.641647 18 H 4.477513 2.508990 5.921128 4.962249 2.870098 19 H 4.848496 1.750112 4.757622 2.449530 1.103691 11 12 13 14 15 11 C 0.000000 12 H 2.765599 0.000000 13 H 4.694215 2.484002 0.000000 14 H 1.108918 2.469718 4.778383 0.000000 15 S 2.717659 4.914881 6.073483 3.582778 0.000000 16 O 1.431232 3.805317 5.548362 1.992480 1.698803 17 O 3.632171 6.157640 7.457532 4.452871 1.459037 18 H 1.106913 3.500484 5.376019 1.803707 3.086471 19 H 3.907961 5.554758 5.918667 4.995065 2.437626 16 17 18 19 16 O 0.000000 17 O 2.580394 0.000000 18 H 2.078824 3.635392 0.000000 19 H 3.692762 2.982296 3.945544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152314 0.7119577 0.5848909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668050663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.765101279431E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443830 0.000120381 0.000530511 2 6 0.000315910 0.000015708 -0.000219942 3 6 0.000076425 -0.000137231 -0.000611953 4 6 0.000044434 -0.000104712 -0.000349950 5 6 0.000149274 0.000008640 0.000236669 6 6 0.000391053 0.000167655 0.000723076 7 1 0.000025449 -0.000094270 -0.000081499 8 1 0.000041451 0.000024848 0.000083504 9 1 0.000031929 0.000001465 -0.000035420 10 6 0.000050852 -0.000377284 -0.000857763 11 6 -0.000025167 -0.000147126 -0.000428221 12 1 0.000005651 0.000001723 0.000032417 13 1 0.000025940 0.000019236 0.000112990 14 1 -0.000002500 -0.000011444 -0.000034297 15 16 -0.001577553 0.000166490 0.000132282 16 8 0.000038085 -0.000208826 -0.000670141 17 8 -0.000046166 0.000572172 0.001601745 18 1 -0.000006552 -0.000013632 -0.000036938 19 1 0.000017654 -0.000003793 -0.000127071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601745 RMS 0.000398014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012813572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.87421 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915535 -1.095436 -0.262464 2 6 0 1.656511 -1.560727 0.125065 3 6 0 0.628012 -0.647136 0.393295 4 6 0 0.874476 0.738259 0.288551 5 6 0 2.138608 1.194853 -0.096482 6 6 0 3.156318 0.277890 -0.376254 7 1 0 -1.026431 -0.827489 1.766922 8 1 0 3.711986 -1.806255 -0.480082 9 1 0 1.474893 -2.630001 0.213382 10 6 0 -0.745221 -1.089505 0.727759 11 6 0 -0.275621 1.676884 0.527136 12 1 0 2.329439 2.263408 -0.189148 13 1 0 4.137254 0.634106 -0.686451 14 1 0 -0.056869 2.726008 0.242163 15 16 0 -1.880676 -0.273455 -0.475314 16 8 0 -1.360194 1.337090 -0.342649 17 8 0 -3.215040 -0.401089 0.101456 18 1 0 -0.626849 1.654615 1.576620 19 1 0 -0.888096 -2.182395 0.667616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421519 1.401573 0.000000 4 C 2.798566 2.433854 1.411040 0.000000 5 C 2.424167 2.806194 2.432016 1.398127 0.000000 6 C 1.398910 2.425131 2.800038 2.420890 1.398151 7 H 4.441767 3.229785 2.157906 2.872385 4.192805 8 H 1.089475 2.156725 3.408408 3.888034 3.410178 9 H 2.157954 1.088178 2.163639 3.422182 3.894360 10 C 3.792322 2.520636 1.480988 2.481339 3.770163 11 C 4.300314 3.791691 2.497104 1.503550 2.539637 12 H 3.410384 3.895584 3.421309 2.161295 1.089410 13 H 2.159555 3.410269 3.888729 3.406933 2.158028 14 H 4.867573 4.617952 3.445287 2.195610 2.698006 15 S 4.870790 3.811722 2.680976 3.032807 4.295822 16 O 4.919905 4.209111 2.903743 2.398075 3.510334 17 O 6.180493 5.007727 3.861962 4.249383 5.589969 18 H 4.847009 4.202282 2.876281 2.180094 3.264721 19 H 4.063759 2.675043 2.175053 3.432283 4.598976 6 7 8 9 10 6 C 0.000000 7 H 4.828090 0.000000 8 H 2.159446 5.334755 0.000000 9 H 3.410380 3.452414 2.482747 0.000000 10 C 4.279091 1.107967 4.673254 2.750749 0.000000 11 C 3.814643 2.893556 5.389597 4.659614 2.813126 12 H 2.158939 4.964043 4.307927 4.983747 4.640720 13 H 1.088736 5.900757 2.485720 4.307233 5.367437 14 H 4.086599 3.986513 5.938629 5.570813 3.907400 15 S 5.068048 2.462583 5.798911 4.157819 1.844609 16 O 4.639172 3.040903 5.968795 4.907617 2.722559 17 O 6.425217 2.783093 7.091993 5.193847 2.639352 18 H 4.474533 2.521254 5.918880 4.963233 2.874852 19 H 4.847675 1.750251 4.755990 2.447529 1.103829 11 12 13 14 15 11 C 0.000000 12 H 2.764672 0.000000 13 H 4.694001 2.483974 0.000000 14 H 1.108929 2.468703 4.777975 0.000000 15 S 2.717523 4.923681 6.089641 3.582991 0.000000 16 O 1.431183 3.807232 5.552866 1.992424 1.697750 17 O 3.624825 6.158347 7.466501 4.446636 1.459273 18 H 1.106921 3.496885 5.372114 1.803756 3.082203 19 H 3.910101 5.554434 5.917796 4.996435 2.436300 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 2.078993 3.619497 0.000000 19 H 3.691921 2.984670 3.951858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232536 0.7100612 0.5832701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128846543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 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) = -0.767133159200E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388708 0.000117273 0.000466590 2 6 0.000281184 0.000018120 -0.000228293 3 6 0.000066271 -0.000121421 -0.000562500 4 6 0.000041870 -0.000092658 -0.000298813 5 6 0.000135205 0.000014567 0.000264495 6 6 0.000350985 0.000160032 0.000686314 7 1 0.000023397 -0.000088815 -0.000078239 8 1 0.000036505 0.000022509 0.000072233 9 1 0.000028587 0.000002180 -0.000037071 10 6 0.000042779 -0.000353080 -0.000800103 11 6 -0.000035759 -0.000137731 -0.000409950 12 1 0.000005197 0.000001769 0.000036373 13 1 0.000021873 0.000017668 0.000106834 14 1 -0.000003210 -0.000010713 -0.000032413 15 16 -0.001476001 0.000132214 0.000143245 16 8 0.000077000 -0.000226397 -0.000705736 17 8 0.000009481 0.000558397 0.001532956 18 1 -0.000010758 -0.000012620 -0.000036910 19 1 0.000016686 -0.000001296 -0.000119014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532956 RMS 0.000376987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013514359 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.14340 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922019 -1.093404 -0.255309 2 6 0 1.660506 -1.560735 0.121352 3 6 0 0.628829 -0.648966 0.384332 4 6 0 0.874666 0.736750 0.284081 5 6 0 2.140867 1.195456 -0.091944 6 6 0 3.161980 0.280417 -0.365168 7 1 0 -1.023163 -0.843381 1.757338 8 1 0 3.721109 -1.802903 -0.467435 9 1 0 1.479544 -2.630410 0.206168 10 6 0 -0.744195 -1.095100 0.714788 11 6 0 -0.276341 1.674715 0.520468 12 1 0 2.330868 2.264403 -0.181783 13 1 0 4.144872 0.638378 -0.667008 14 1 0 -0.057491 2.723931 0.235895 15 16 0 -1.889059 -0.272677 -0.474803 16 8 0 -1.358908 1.334335 -0.351559 17 8 0 -3.215990 -0.394318 0.120706 18 1 0 -0.629344 1.652223 1.569349 19 1 0 -0.885183 -2.187792 0.644951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421856 1.401727 0.000000 4 C 2.798582 2.433611 1.410919 0.000000 5 C 2.423998 2.805856 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800421 2.421068 1.398077 7 H 4.435958 3.223837 2.156855 2.875596 4.193779 8 H 1.089463 2.156710 3.408705 3.888039 3.410032 9 H 2.157796 1.088185 2.163696 3.421946 3.894030 10 C 3.792390 2.520232 1.481025 2.482316 3.771080 11 C 4.300445 3.791940 2.497470 1.503487 2.539219 12 H 3.410239 3.895248 3.421277 2.161314 1.089413 13 H 2.159615 3.410233 3.889104 3.407124 2.158025 14 H 4.867321 4.617683 3.445215 2.195479 2.697497 15 S 4.885514 3.822814 2.686907 3.038589 4.306077 16 O 4.922349 4.209743 2.902777 2.397916 3.512138 17 O 6.189125 5.014055 3.862251 4.247290 5.591826 18 H 4.845620 4.202762 2.877975 2.179920 3.262299 19 H 4.062382 2.673554 2.174429 3.432235 4.598517 6 7 8 9 10 6 C 0.000000 7 H 4.825285 0.000000 8 H 2.159469 5.327139 0.000000 9 H 3.410268 3.444292 2.482563 0.000000 10 C 4.279785 1.108195 4.673069 2.749707 0.000000 11 C 3.814508 2.903170 5.389748 4.660045 2.815764 12 H 2.158837 4.966692 4.307824 4.983418 4.641779 13 H 1.088724 5.897597 2.485812 4.307132 5.368174 14 H 4.086200 3.996627 5.938410 5.570668 3.909719 15 S 5.082414 2.461287 5.815121 4.167747 1.844511 16 O 4.642129 3.050019 5.971789 4.907858 2.723439 17 O 6.431940 2.772853 7.103053 5.201486 2.637006 18 H 4.471951 2.533471 5.917164 4.964537 2.879453 19 H 4.846847 1.750395 4.754310 2.445481 1.103961 11 12 13 14 15 11 C 0.000000 12 H 2.763770 0.000000 13 H 4.693742 2.483950 0.000000 14 H 1.108933 2.467768 4.777512 0.000000 15 S 2.717307 4.932587 6.105349 3.583211 0.000000 16 O 1.431168 3.808976 5.556569 1.992428 1.696684 17 O 3.616939 6.158566 7.474573 4.439918 1.459512 18 H 1.106918 3.493434 5.368642 1.803794 3.077447 19 H 3.912179 5.554143 5.916919 4.997742 2.435011 16 17 18 19 16 O 0.000000 17 O 2.580703 0.000000 18 H 2.079232 3.602449 0.000000 19 H 3.690911 2.987313 3.957989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309491 0.7082914 0.5817748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658220419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769055793895E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341246 0.000114455 0.000410617 2 6 0.000251349 0.000019931 -0.000234117 3 6 0.000057247 -0.000108043 -0.000518116 4 6 0.000038306 -0.000082610 -0.000255553 5 6 0.000120937 0.000019023 0.000285137 6 6 0.000314953 0.000152520 0.000651671 7 1 0.000021670 -0.000083724 -0.000074996 8 1 0.000032300 0.000020525 0.000062471 9 1 0.000025793 0.000002894 -0.000038252 10 6 0.000035882 -0.000331643 -0.000745987 11 6 -0.000044965 -0.000129415 -0.000393180 12 1 0.000004512 0.000001615 0.000039338 13 1 0.000018203 0.000016197 0.000101142 14 1 -0.000003862 -0.000010142 -0.000030891 15 16 -0.001379350 0.000100600 0.000154110 16 8 0.000105520 -0.000240979 -0.000726427 17 8 0.000058439 0.000549623 0.001461383 18 1 -0.000013971 -0.000011589 -0.000036940 19 1 0.000015792 0.000000764 -0.000111409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461383 RMS 0.000357404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014236916 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.41260 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928078 -1.091337 -0.248664 2 6 0 1.664238 -1.560689 0.117350 3 6 0 0.629573 -0.650719 0.375603 4 6 0 0.874810 0.735315 0.280053 5 6 0 2.143038 1.196129 -0.086862 6 6 0 3.167339 0.282989 -0.354054 7 1 0 -1.020030 -0.859208 1.747807 8 1 0 3.729594 -1.799536 -0.455864 9 1 0 1.483878 -2.630767 0.198368 10 6 0 -0.743222 -1.100651 0.702017 11 6 0 -0.277246 1.672574 0.513723 12 1 0 2.332294 2.265474 -0.173507 13 1 0 4.152102 0.642681 -0.647580 14 1 0 -0.058272 2.721871 0.229553 15 16 0 -1.897272 -0.272061 -0.474213 16 8 0 -1.357236 1.331276 -0.361161 17 8 0 -3.216439 -0.387275 0.140113 18 1 0 -0.632584 1.649930 1.561798 19 1 0 -0.882289 -2.193055 0.622511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422184 1.401881 0.000000 4 C 2.798591 2.433373 1.410802 0.000000 5 C 2.423833 2.805530 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800797 2.421236 1.398002 7 H 4.430275 3.218037 2.155830 2.878754 4.194690 8 H 1.089452 2.156691 3.408994 3.888038 3.409887 9 H 2.157637 1.088191 2.163755 3.421716 3.893710 10 C 3.792403 2.519788 1.481064 2.483315 3.772006 11 C 4.300527 3.792157 2.497817 1.503425 2.538794 12 H 3.410101 3.894922 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889472 3.407305 2.158019 14 H 4.866984 4.617353 3.445116 2.195357 2.696994 15 S 4.899601 3.833388 2.692678 3.044365 4.316217 16 O 4.923984 4.209719 2.901471 2.397572 3.513605 17 O 6.196930 5.019803 3.862210 4.244774 5.593093 18 H 4.844650 4.203558 2.879773 2.179823 3.260076 19 H 4.060988 2.672054 2.173819 3.432204 4.598085 6 7 8 9 10 6 C 0.000000 7 H 4.822498 0.000000 8 H 2.159491 5.319709 0.000000 9 H 3.410159 3.436384 2.482379 0.000000 10 C 4.280447 1.108420 4.672816 2.748615 0.000000 11 C 3.814335 2.912836 5.389843 4.660445 2.818398 12 H 2.158738 4.969221 4.307723 4.983099 4.642859 13 H 1.088712 5.894446 2.485898 4.307030 5.368874 14 H 4.085745 4.006769 5.938084 5.570451 3.912039 15 S 5.096352 2.460014 5.830535 4.177084 1.844427 16 O 4.644430 3.059358 5.973842 4.907420 2.724267 17 O 6.437863 2.762538 7.113160 5.208610 2.634662 18 H 4.469724 2.545681 5.915942 4.966157 2.883949 19 H 4.846025 1.750546 4.752601 2.443406 1.104086 11 12 13 14 15 11 C 0.000000 12 H 2.762881 0.000000 13 H 4.693445 2.483930 0.000000 14 H 1.108930 2.466893 4.776991 0.000000 15 S 2.717003 4.941532 6.120599 3.583410 0.000000 16 O 1.431183 3.810586 5.559586 1.992486 1.695614 17 O 3.608520 6.158236 7.481756 4.432697 1.459751 18 H 1.106906 3.490083 5.365550 1.803820 3.072268 19 H 3.914204 5.553887 5.916047 4.998991 2.433765 16 17 18 19 16 O 0.000000 17 O 2.580955 0.000000 18 H 2.079527 3.584369 0.000000 19 H 3.689728 2.990285 3.963981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383240 0.7066423 0.5803996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252294853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770877395835E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300353 0.000111606 0.000362116 2 6 0.000225775 0.000021278 -0.000237145 3 6 0.000049293 -0.000096653 -0.000478229 4 6 0.000034156 -0.000074254 -0.000219285 5 6 0.000106892 0.000022054 0.000299148 6 6 0.000282480 0.000144965 0.000618725 7 1 0.000020199 -0.000079002 -0.000071894 8 1 0.000028690 0.000018847 0.000054115 9 1 0.000023455 0.000003587 -0.000038933 10 6 0.000029904 -0.000312435 -0.000695765 11 6 -0.000052572 -0.000121857 -0.000377532 12 1 0.000003683 0.000001294 0.000041394 13 1 0.000014892 0.000014796 0.000095810 14 1 -0.000004419 -0.000009675 -0.000029651 15 16 -0.001287866 0.000073082 0.000164113 16 8 0.000125170 -0.000252071 -0.000734010 17 8 0.000101260 0.000542446 0.001388275 18 1 -0.000016294 -0.000010544 -0.000036928 19 1 0.000014950 0.000002535 -0.000104324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388275 RMS 0.000338944 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014988808 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.68180 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933753 -1.089238 -0.242479 2 6 0 1.667737 -1.560594 0.113091 3 6 0 0.630247 -0.652409 0.367088 4 6 0 0.874895 0.733941 0.276410 5 6 0 2.145106 1.196859 -0.081305 6 6 0 3.172408 0.285596 -0.342921 7 1 0 -1.017008 -0.874982 1.738333 8 1 0 3.737515 -1.796153 -0.445259 9 1 0 1.487942 -2.631073 0.190052 10 6 0 -0.742295 -1.106170 0.689441 11 6 0 -0.278320 1.670461 0.506899 12 1 0 2.333677 2.266605 -0.164436 13 1 0 4.158961 0.647004 -0.628171 14 1 0 -0.059203 2.719818 0.223097 15 16 0 -1.905307 -0.271595 -0.473541 16 8 0 -1.355255 1.327936 -0.371329 17 8 0 -3.216397 -0.379945 0.159607 18 1 0 -0.636458 1.647761 1.553998 19 1 0 -0.879411 -2.198195 0.600289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422505 1.402034 0.000000 4 C 2.798593 2.433138 1.410689 0.000000 5 C 2.423671 2.805213 2.432210 1.398458 0.000000 6 C 1.399004 2.424954 2.801169 2.421394 1.397925 7 H 4.424708 3.212372 2.154832 2.881867 4.195542 8 H 1.089441 2.156670 3.409277 3.888030 3.409744 9 H 2.157478 1.088198 2.163814 3.421492 3.893400 10 C 3.792373 2.519312 1.481108 2.484333 3.772939 11 C 4.300572 3.792352 2.498152 1.503363 2.538360 12 H 3.409966 3.894606 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889837 3.407478 2.158012 14 H 4.866565 4.616963 3.444995 2.195242 2.696487 15 S 4.913088 3.843475 2.698280 3.050091 4.326205 16 O 4.924929 4.209127 2.899870 2.397075 3.514800 17 O 6.203960 5.025023 3.861859 4.241822 5.593751 18 H 4.844059 4.204649 2.881681 2.179791 3.258010 19 H 4.059589 2.670554 2.173224 3.432188 4.597680 6 7 8 9 10 6 C 0.000000 7 H 4.819727 0.000000 8 H 2.159513 5.312450 0.000000 9 H 3.410050 3.428674 2.482195 0.000000 10 C 4.281084 1.108643 4.672507 2.747485 0.000000 11 C 3.814127 2.922562 5.389893 4.660822 2.821041 12 H 2.158640 4.971639 4.307625 4.982789 4.643955 13 H 1.088701 5.891302 2.485979 4.306927 5.369546 14 H 4.085232 4.016954 5.937657 5.570169 3.914368 15 S 5.109865 2.458768 5.845214 4.185885 1.844354 16 O 4.646183 3.068866 5.975091 4.906391 2.725037 17 O 6.443004 2.752226 7.122387 5.215296 2.632358 18 H 4.467803 2.557935 5.915169 4.968083 2.888390 19 H 4.845214 1.750705 4.750875 2.441319 1.104205 11 12 13 14 15 11 C 0.000000 12 H 2.761993 0.000000 13 H 4.693112 2.483912 0.000000 14 H 1.108921 2.466061 4.776413 0.000000 15 S 2.716603 4.950454 6.135396 3.583568 0.000000 16 O 1.431222 3.812102 5.562033 1.992594 1.694552 17 O 3.599593 6.157317 7.488065 4.424978 1.459990 18 H 1.106886 3.486787 5.362781 1.803837 3.066728 19 H 3.916188 5.553664 5.915189 5.000187 2.432563 16 17 18 19 16 O 0.000000 17 O 2.581201 0.000000 18 H 2.079866 3.565389 0.000000 19 H 3.688370 2.993617 3.969883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453850 0.7051064 0.5791373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906237397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772604108619E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265088 0.000108580 0.000320477 2 6 0.000203802 0.000022258 -0.000237344 3 6 0.000042332 -0.000086964 -0.000442314 4 6 0.000029765 -0.000067221 -0.000189212 5 6 0.000093274 0.000023769 0.000307182 6 6 0.000253189 0.000137222 0.000587125 7 1 0.000018940 -0.000074633 -0.000069023 8 1 0.000025560 0.000017421 0.000047034 9 1 0.000021493 0.000004245 -0.000039113 10 6 0.000024671 -0.000295016 -0.000649412 11 6 -0.000058472 -0.000114805 -0.000362674 12 1 0.000002771 0.000000847 0.000042615 13 1 0.000011889 0.000013443 0.000090764 14 1 -0.000004858 -0.000009275 -0.000028632 15 16 -0.001201624 0.000050204 0.000172978 16 8 0.000137198 -0.000259465 -0.000730196 17 8 0.000138659 0.000534740 0.001314300 18 1 -0.000017831 -0.000009490 -0.000036793 19 1 0.000014152 0.000004140 -0.000097762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314300 RMS 0.000321321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015797299 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.95101 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939088 -1.087113 -0.236696 2 6 0 1.671034 -1.560457 0.108613 3 6 0 0.630854 -0.654048 0.358763 4 6 0 0.874914 0.732614 0.273090 5 6 0 2.147054 1.197630 -0.075343 6 6 0 3.177203 0.288229 -0.331776 7 1 0 -1.014078 -0.890729 1.728904 8 1 0 3.744944 -1.792757 -0.435498 9 1 0 1.491784 -2.631333 0.181291 10 6 0 -0.741411 -1.111669 0.677041 11 6 0 -0.279546 1.668376 0.499991 12 1 0 2.334985 2.267778 -0.154684 13 1 0 4.165466 0.651339 -0.608781 14 1 0 -0.060268 2.717768 0.216494 15 16 0 -1.913164 -0.271264 -0.472789 16 8 0 -1.353043 1.324344 -0.381948 17 8 0 -3.215876 -0.372330 0.179135 18 1 0 -0.640858 1.645738 1.545974 19 1 0 -0.876548 -2.203226 0.578251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422821 1.402186 0.000000 4 C 2.798589 2.432907 1.410580 0.000000 5 C 2.423510 2.804903 2.432287 1.398566 0.000000 6 C 1.399036 2.424897 2.801539 2.421544 1.397847 7 H 4.419239 3.206822 2.153859 2.884948 4.196345 8 H 1.089431 2.156647 3.409555 3.888016 3.409601 9 H 2.157318 1.088204 2.163874 3.421271 3.893096 10 C 3.792307 2.518811 1.481158 2.485369 3.773880 11 C 4.300585 3.792532 2.498485 1.503300 2.537912 12 H 3.409832 3.894296 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890200 3.407644 2.158003 14 H 4.866069 4.616519 3.444856 2.195132 2.695971 15 S 4.926024 3.853119 2.703707 3.055730 4.336011 16 O 4.925303 4.208060 2.898023 2.396458 3.515785 17 O 6.210267 5.029762 3.861212 4.238430 5.593796 18 H 4.843800 4.206012 2.883702 2.179815 3.256060 19 H 4.058193 2.669061 2.172645 3.432185 4.597301 6 7 8 9 10 6 C 0.000000 7 H 4.816968 0.000000 8 H 2.159535 5.305336 0.000000 9 H 3.409944 3.421133 2.482010 0.000000 10 C 4.281700 1.108864 4.672152 2.746325 0.000000 11 C 3.813890 2.932368 5.389907 4.661188 2.823706 12 H 2.158543 4.973962 4.307527 4.982485 4.645066 13 H 1.088689 5.888160 2.486055 4.306823 5.370193 14 H 4.084664 4.027206 5.937134 5.569828 3.916713 15 S 5.122964 2.457549 5.859226 4.194213 1.844288 16 O 4.647492 3.078497 5.975672 4.904861 2.725750 17 O 6.447389 2.741976 7.130806 5.221604 2.630116 18 H 4.466136 2.570296 5.914790 4.970297 2.892828 19 H 4.844419 1.750876 4.749143 2.439231 1.104318 11 12 13 14 15 11 C 0.000000 12 H 2.761097 0.000000 13 H 4.692746 2.483896 0.000000 14 H 1.108908 2.465259 4.775776 0.000000 15 S 2.716102 4.959304 6.149751 3.583664 0.000000 16 O 1.431283 3.813563 5.564021 1.992744 1.693503 17 O 3.590190 6.155783 7.493525 4.416782 1.460231 18 H 1.106861 3.483506 5.360275 1.803844 3.060893 19 H 3.918142 5.553469 5.914346 5.001336 2.431406 16 17 18 19 16 O 0.000000 17 O 2.581408 0.000000 18 H 2.080237 3.545641 0.000000 19 H 3.686839 2.997320 3.975747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521393 0.7036756 0.5779799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614676405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 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) = -0.774240299145E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234558 0.000105222 0.000285017 2 6 0.000184916 0.000022938 -0.000234860 3 6 0.000036257 -0.000078654 -0.000409844 4 6 0.000025379 -0.000061272 -0.000164557 5 6 0.000080271 0.000024305 0.000309863 6 6 0.000226701 0.000129300 0.000556589 7 1 0.000017861 -0.000070587 -0.000066432 8 1 0.000022815 0.000016192 0.000041091 9 1 0.000019840 0.000004853 -0.000038821 10 6 0.000020049 -0.000279006 -0.000606680 11 6 -0.000062658 -0.000108077 -0.000348312 12 1 0.000001823 0.000000311 0.000043084 13 1 0.000009152 0.000012125 0.000085948 14 1 -0.000005167 -0.000008912 -0.000027772 15 16 -0.001120379 0.000031963 0.000180620 16 8 0.000142735 -0.000263144 -0.000716639 17 8 0.000171145 0.000525199 0.001239868 18 1 -0.000018685 -0.000008431 -0.000036471 19 1 0.000013388 0.000005676 -0.000091692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239868 RMS 0.000304287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016688334 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.22024 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944125 -1.084967 -0.231251 2 6 0 1.674158 -1.560283 0.103953 3 6 0 0.631398 -0.655645 0.350601 4 6 0 0.874858 0.731321 0.270036 5 6 0 2.148876 1.198428 -0.069043 6 6 0 3.181742 0.290876 -0.320620 7 1 0 -1.011221 -0.906479 1.719502 8 1 0 3.751950 -1.789350 -0.426451 9 1 0 1.495445 -2.631549 0.172161 10 6 0 -0.740565 -1.117161 0.664787 11 6 0 -0.280905 1.666321 0.492996 12 1 0 2.336194 2.268975 -0.144362 13 1 0 4.171640 0.655674 -0.589402 14 1 0 -0.061448 2.715715 0.209709 15 16 0 -1.920848 -0.271046 -0.471957 16 8 0 -1.350667 1.320531 -0.392910 17 8 0 -3.214887 -0.364447 0.198656 18 1 0 -0.645676 1.643880 1.537752 19 1 0 -0.873700 -2.208155 0.556347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423133 1.402338 0.000000 4 C 2.798581 2.432677 1.410475 0.000000 5 C 2.423350 2.804598 2.432371 1.398672 0.000000 6 C 1.399068 2.424842 2.801909 2.421689 1.397768 7 H 4.413849 3.201362 2.152907 2.888016 4.197111 8 H 1.089422 2.156622 3.409829 3.887998 3.409458 9 H 2.157158 1.088210 2.163935 3.421053 3.892798 10 C 3.792211 2.518289 1.481214 2.486425 3.774828 11 C 4.300574 3.792704 2.498820 1.503238 2.537448 12 H 3.409700 3.893991 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890563 3.407804 2.157993 14 H 4.865501 4.616024 3.444700 2.195024 2.695440 15 S 4.938458 3.862367 2.708963 3.061253 4.345612 16 O 4.925220 4.206605 2.895974 2.395752 3.516617 17 O 6.215899 5.034059 3.860284 4.234598 5.593227 18 H 4.843826 4.207621 2.885838 2.179883 3.254187 19 H 4.056803 2.667579 2.172082 3.432194 4.596943 6 7 8 9 10 6 C 0.000000 7 H 4.814218 0.000000 8 H 2.159554 5.298337 0.000000 9 H 3.409838 3.413723 2.481823 0.000000 10 C 4.282299 1.109083 4.671759 2.745140 0.000000 11 C 3.813626 2.942275 5.389894 4.661550 2.826407 12 H 2.158447 4.976212 4.307428 4.982186 4.646190 13 H 1.088678 5.885016 2.486128 4.306719 5.370819 14 H 4.084040 4.037553 5.936524 5.569431 3.919086 15 S 5.135668 2.456357 5.872644 4.202133 1.844225 16 O 4.648456 3.088216 5.975716 4.902917 2.726406 17 O 6.451043 2.731833 7.138482 5.227589 2.627951 18 H 4.464672 2.582826 5.914751 4.972779 2.897312 19 H 4.843639 1.751058 4.747412 2.437152 1.104424 11 12 13 14 15 11 C 0.000000 12 H 2.760185 0.000000 13 H 4.692350 2.483881 0.000000 14 H 1.108891 2.464474 4.775080 0.000000 15 S 2.715500 4.968041 6.163686 3.583682 0.000000 16 O 1.431360 3.815005 5.565656 1.992931 1.692475 17 O 3.580350 6.153622 7.498164 4.408139 1.460473 18 H 1.106832 3.480201 5.357973 1.803843 3.054822 19 H 3.920075 5.553297 5.913520 5.002441 2.430292 16 17 18 19 16 O 0.000000 17 O 2.581553 0.000000 18 H 2.080630 3.525251 0.000000 19 H 3.685134 3.001393 3.981624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585945 0.7023418 0.5769188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372011193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.775788893642E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207990 0.000101474 0.000254994 2 6 0.000168617 0.000023364 -0.000229912 3 6 0.000030977 -0.000071475 -0.000380314 4 6 0.000021204 -0.000056168 -0.000144560 5 6 0.000067971 0.000023829 0.000307835 6 6 0.000202695 0.000121193 0.000526864 7 1 0.000016933 -0.000066818 -0.000064148 8 1 0.000020383 0.000015112 0.000036144 9 1 0.000018438 0.000005401 -0.000038097 10 6 0.000015920 -0.000264078 -0.000567191 11 6 -0.000065194 -0.000101541 -0.000334179 12 1 0.000000873 -0.000000279 0.000042886 13 1 0.000006636 0.000010831 0.000081311 14 1 -0.000005346 -0.000008565 -0.000027018 15 16 -0.001043738 0.000018045 0.000187044 16 8 0.000142831 -0.000263242 -0.000694917 17 8 0.000199118 0.000513080 0.001165234 18 1 -0.000018959 -0.000007376 -0.000035921 19 1 0.000012652 0.000007215 -0.000086055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165234 RMS 0.000287648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017688578 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.48946 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948902 -1.082805 -0.226084 2 6 0 1.677137 -1.560078 0.099145 3 6 0 0.631885 -0.657211 0.342573 4 6 0 0.874724 0.730053 0.267189 5 6 0 2.150564 1.199240 -0.062466 6 6 0 3.186043 0.293527 -0.309450 7 1 0 -1.008421 -0.922272 1.710101 8 1 0 3.758594 -1.785934 -0.417991 9 1 0 1.498966 -2.631724 0.162732 10 6 0 -0.739754 -1.122658 0.652646 11 6 0 -0.282377 1.664299 0.485907 12 1 0 2.337283 2.270180 -0.133572 13 1 0 4.177504 0.659998 -0.570026 14 1 0 -0.062726 2.713657 0.202715 15 16 0 -1.928367 -0.270922 -0.471047 16 8 0 -1.348192 1.316528 -0.404117 17 8 0 -3.213442 -0.356316 0.218143 18 1 0 -0.650814 1.642204 1.529351 19 1 0 -0.870865 -2.212993 0.534515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423442 1.402489 0.000000 4 C 2.798569 2.432448 1.410374 0.000000 5 C 2.423189 2.804297 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802278 2.421830 1.397688 7 H 4.408513 3.195965 2.151974 2.891091 4.197855 8 H 1.089413 2.156596 3.410100 3.887978 3.409314 9 H 2.156998 1.088216 2.163995 3.420838 3.892503 10 C 3.792089 2.517749 1.481276 2.487500 3.775782 11 C 4.300544 3.792873 2.499166 1.503176 2.536965 12 H 3.409567 3.893690 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890924 3.407960 2.157982 14 H 4.864864 4.615480 3.444532 2.194916 2.694890 15 S 4.950446 3.871266 2.714054 3.066637 4.354996 16 O 4.924786 4.204848 2.893769 2.394987 3.517353 17 O 6.220901 5.037952 3.859088 4.230331 5.592052 18 H 4.844087 4.209448 2.888091 2.179986 3.252355 19 H 4.055423 2.666113 2.171533 3.432210 4.596602 6 7 8 9 10 6 C 0.000000 7 H 4.811473 0.000000 8 H 2.159573 5.291419 0.000000 9 H 3.409733 3.406401 2.481636 0.000000 10 C 4.282883 1.109300 4.671332 2.743932 0.000000 11 C 3.813338 2.952311 5.389860 4.661914 2.829157 12 H 2.158352 4.978414 4.307329 4.981891 4.647327 13 H 1.088667 5.881868 2.486199 4.306615 5.371426 14 H 4.083361 4.048028 5.935831 5.568984 3.921495 15 S 5.148000 2.455191 5.885542 4.209712 1.844164 16 O 4.649169 3.097997 5.975343 4.900645 2.727008 17 O 6.453995 2.721831 7.145471 5.233291 2.625872 18 H 4.463360 2.595590 5.914994 4.975506 2.901893 19 H 4.842873 1.751253 4.745686 2.435089 1.104525 11 12 13 14 15 11 C 0.000000 12 H 2.759250 0.000000 13 H 4.691924 2.483867 0.000000 14 H 1.108872 2.463697 4.774327 0.000000 15 S 2.714797 4.976631 6.177222 3.583613 0.000000 16 O 1.431450 3.816461 5.567035 1.993148 1.691472 17 O 3.570116 6.150832 7.502012 4.399089 1.460716 18 H 1.106802 3.476836 5.355816 1.803836 3.048571 19 H 3.921999 5.553143 5.912708 5.003505 2.429219 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 2.081034 3.504342 0.000000 19 H 3.683258 3.005829 3.987563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647573 0.7010967 0.5759455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172675401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000112 -0.000046 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) = -0.777251721131E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184700 0.000097293 0.000229664 2 6 0.000154477 0.000023579 -0.000222768 3 6 0.000026393 -0.000065204 -0.000353242 4 6 0.000017392 -0.000051713 -0.000128489 5 6 0.000056437 0.000022514 0.000301726 6 6 0.000180870 0.000112944 0.000497725 7 1 0.000016134 -0.000063279 -0.000062177 8 1 0.000018202 0.000014135 0.000032049 9 1 0.000017237 0.000005879 -0.000036989 10 6 0.000012188 -0.000249945 -0.000530499 11 6 -0.000066194 -0.000095114 -0.000320034 12 1 -0.000000053 -0.000000893 0.000042104 13 1 0.000004308 0.000009558 0.000076810 14 1 -0.000005400 -0.000008220 -0.000026315 15 16 -0.000971260 0.000007975 0.000192307 16 8 0.000138487 -0.000259993 -0.000666530 17 8 0.000222891 0.000498005 0.001090565 18 1 -0.000018750 -0.000006337 -0.000035123 19 1 0.000011941 0.000008814 -0.000080783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090565 RMS 0.000271261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018828600 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.75869 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953456 -1.080634 -0.221132 2 6 0 1.679995 -1.559845 0.094225 3 6 0 0.632318 -0.658754 0.334651 4 6 0 0.874508 0.728799 0.264496 5 6 0 2.152114 1.200053 -0.055670 6 6 0 3.190122 0.296174 -0.298263 7 1 0 -1.005661 -0.938146 1.700671 8 1 0 3.764935 -1.782513 -0.409993 9 1 0 1.502380 -2.631861 0.153069 10 6 0 -0.738974 -1.128170 0.640580 11 6 0 -0.283944 1.662312 0.478720 12 1 0 2.338236 2.271379 -0.122410 13 1 0 4.183079 0.664301 -0.550638 14 1 0 -0.064080 2.711592 0.195486 15 16 0 -1.935731 -0.270870 -0.470059 16 8 0 -1.345675 1.312368 -0.415486 17 8 0 -3.211551 -0.347965 0.237576 18 1 0 -0.656180 1.640723 1.520794 19 1 0 -0.868042 -2.217744 0.512688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423749 1.402639 0.000000 4 C 2.798555 2.432220 1.410277 0.000000 5 C 2.423027 2.803998 2.432549 1.398879 0.000000 6 C 1.399128 2.424735 2.802647 2.421968 1.397608 7 H 4.403207 3.190600 2.151057 2.894191 4.198592 8 H 1.089404 2.156570 3.410369 3.887955 3.409170 9 H 2.156838 1.088222 2.164054 3.420625 3.892209 10 C 3.791945 2.517193 1.481346 2.488594 3.776742 11 C 4.300501 3.793046 2.499528 1.503114 2.536462 12 H 3.409433 3.893391 3.421219 2.161423 1.089420 13 H 2.159941 3.410000 3.891286 3.408114 2.157971 14 H 4.864163 4.614892 3.444353 2.194807 2.694318 15 S 4.962039 3.879865 2.718987 3.071865 4.364151 16 O 4.924099 4.202867 2.891450 2.394188 3.518041 17 O 6.225313 5.041470 3.857634 4.225639 5.590282 18 H 4.844539 4.211466 2.890459 2.180114 3.250530 19 H 4.054054 2.664664 2.170997 3.432229 4.596271 6 7 8 9 10 6 C 0.000000 7 H 4.808729 0.000000 8 H 2.159591 5.284548 0.000000 9 H 3.409628 3.399119 2.481448 0.000000 10 C 4.283454 1.109516 4.670874 2.742703 0.000000 11 C 3.813027 2.962503 5.389811 4.662288 2.831968 12 H 2.158256 4.980595 4.307229 4.981597 4.648474 13 H 1.088657 5.878711 2.486268 4.306511 5.372016 14 H 4.082630 4.058663 5.935061 5.568491 3.923948 15 S 5.159983 2.454050 5.897989 4.217010 1.844101 16 O 4.649715 3.107820 5.974667 4.898123 2.727560 17 O 6.456273 2.711994 7.151827 5.238746 2.623884 18 H 4.462154 2.608651 5.915466 4.978456 2.906613 19 H 4.842119 1.751461 4.743969 2.433047 1.104621 11 12 13 14 15 11 C 0.000000 12 H 2.758288 0.000000 13 H 4.691471 2.483852 0.000000 14 H 1.108851 2.462919 4.773516 0.000000 15 S 2.713996 4.985046 6.190385 3.583449 0.000000 16 O 1.431550 3.817957 5.568246 1.993389 1.690499 17 O 3.559529 6.147414 7.505099 4.389674 1.460961 18 H 1.106772 3.473381 5.353751 1.803825 3.042192 19 H 3.923922 5.552999 5.911909 5.004531 2.428183 16 17 18 19 16 O 0.000000 17 O 2.581606 0.000000 18 H 2.081441 3.483023 0.000000 19 H 3.681213 3.010614 3.993611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706336 0.6999329 0.5750515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011316795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.778629831622E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164110 0.000092686 0.000208280 2 6 0.000142101 0.000023616 -0.000213709 3 6 0.000022423 -0.000059660 -0.000328183 4 6 0.000014061 -0.000047737 -0.000115640 5 6 0.000045702 0.000020536 0.000292137 6 6 0.000160961 0.000104591 0.000468985 7 1 0.000015443 -0.000059917 -0.000060508 8 1 0.000016220 0.000013228 0.000028673 9 1 0.000016196 0.000006287 -0.000035550 10 6 0.000008767 -0.000236367 -0.000496150 11 6 -0.000065824 -0.000088740 -0.000305683 12 1 -0.000000938 -0.000001508 0.000040821 13 1 0.000002139 0.000008302 0.000072408 14 1 -0.000005339 -0.000007869 -0.000025617 15 16 -0.000902510 0.000001209 0.000196473 16 8 0.000130653 -0.000253703 -0.000632856 17 8 0.000242735 0.000479863 0.001015997 18 1 -0.000018149 -0.000005327 -0.000034076 19 1 0.000011249 0.000010512 -0.000075802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015997 RMS 0.000255034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020142387 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.02793 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957818 -1.078459 -0.216339 2 6 0 1.682755 -1.559591 0.089222 3 6 0 0.632703 -0.660279 0.326806 4 6 0 0.874209 0.727553 0.261906 5 6 0 2.153526 1.200857 -0.048707 6 6 0 3.193997 0.298806 -0.287054 7 1 0 -1.002928 -0.954144 1.691182 8 1 0 3.771022 -1.779092 -0.402340 9 1 0 1.505717 -2.631962 0.143235 10 6 0 -0.738221 -1.133707 0.628549 11 6 0 -0.285589 1.660363 0.471429 12 1 0 2.339044 2.272559 -0.110963 13 1 0 4.188382 0.668574 -0.531225 14 1 0 -0.065492 2.709519 0.188003 15 16 0 -1.942952 -0.270870 -0.468994 16 8 0 -1.343165 1.308082 -0.426943 17 8 0 -3.209223 -0.339424 0.256942 18 1 0 -0.661693 1.639449 1.512096 19 1 0 -0.865229 -2.222413 0.490795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424055 1.402789 0.000000 4 C 2.798540 2.431993 1.410183 0.000000 5 C 2.422864 2.803698 2.432641 1.398982 0.000000 6 C 1.399157 2.424681 2.803016 2.422106 1.397528 7 H 4.397909 3.185237 2.150155 2.897340 4.199339 8 H 1.089396 2.156543 3.410637 3.887932 3.409024 9 H 2.156679 1.088228 2.164113 3.420413 3.891915 10 C 3.791780 2.516620 1.481423 2.489708 3.777707 11 C 4.300449 3.793226 2.499911 1.503052 2.535936 12 H 3.409298 3.893091 3.421225 2.161438 1.089421 13 H 2.159992 3.409962 3.891648 3.408266 2.157959 14 H 4.863402 4.614263 3.444166 2.194696 2.693721 15 S 4.973287 3.888207 2.723772 3.076924 4.373072 16 O 4.923250 4.200734 2.889055 2.393381 3.518722 17 O 6.229170 5.044639 3.855933 4.220531 5.587930 18 H 4.845139 4.213652 2.892943 2.180258 3.248681 19 H 4.052697 2.663233 2.170473 3.432249 4.595946 6 7 8 9 10 6 C 0.000000 7 H 4.805984 0.000000 8 H 2.159608 5.277687 0.000000 9 H 3.409522 3.391831 2.481260 0.000000 10 C 4.284013 1.109730 4.670389 2.741452 0.000000 11 C 3.812697 2.972880 5.389751 4.662676 2.834853 12 H 2.158160 4.982782 4.307126 4.981303 4.649633 13 H 1.088646 5.875543 2.486336 4.306405 5.372589 14 H 4.081848 4.069491 5.934220 5.567955 3.926453 15 S 5.171642 2.452931 5.910049 4.224086 1.844035 16 O 4.650166 3.117672 5.973789 4.895424 2.728068 17 O 6.457902 2.702343 7.157592 5.243979 2.621989 18 H 4.461010 2.622067 5.916118 4.981606 2.911513 19 H 4.841375 1.751684 4.742262 2.431031 1.104712 11 12 13 14 15 11 C 0.000000 12 H 2.757292 0.000000 13 H 4.690989 2.483836 0.000000 14 H 1.108829 2.462134 4.772650 0.000000 15 S 2.713099 4.993266 6.203200 3.583186 0.000000 16 O 1.431657 3.819518 5.569368 1.993648 1.689557 17 O 3.548632 6.143376 7.507452 4.379938 1.461207 18 H 1.106743 3.469809 5.351728 1.803810 3.035731 19 H 3.925851 5.552860 5.911118 5.005519 2.427181 16 17 18 19 16 O 0.000000 17 O 2.581502 0.000000 18 H 2.081846 3.461395 0.000000 19 H 3.679004 3.015733 3.999808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762277 0.6988433 0.5742294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882936213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.779923771104E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145690 0.000087652 0.000190168 2 6 0.000131191 0.000023495 -0.000203023 3 6 0.000018976 -0.000054660 -0.000304726 4 6 0.000011248 -0.000044115 -0.000105367 5 6 0.000035813 0.000018054 0.000279640 6 6 0.000142730 0.000096209 0.000440474 7 1 0.000014842 -0.000056685 -0.000059128 8 1 0.000014399 0.000012365 0.000025881 9 1 0.000015276 0.000006622 -0.000033832 10 6 0.000005605 -0.000223150 -0.000463687 11 6 -0.000064251 -0.000082398 -0.000290961 12 1 -0.000001764 -0.000002104 0.000039128 13 1 0.000000108 0.000007065 0.000068069 14 1 -0.000005180 -0.000007511 -0.000024883 15 16 -0.000837044 -0.000002816 0.000199574 16 8 0.000120198 -0.000244728 -0.000595166 17 8 0.000258831 0.000458729 0.000941673 18 1 -0.000017243 -0.000004360 -0.000032792 19 1 0.000010575 0.000012337 -0.000071041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941673 RMS 0.000238913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021666551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.29717 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962016 -1.076286 -0.211650 2 6 0 1.685435 -1.559318 0.084167 3 6 0 0.633042 -0.661793 0.319015 4 6 0 0.873826 0.726308 0.259376 5 6 0 2.154799 1.201642 -0.041623 6 6 0 3.197682 0.301416 -0.275818 7 1 0 -1.000212 -0.970304 1.681598 8 1 0 3.776899 -1.775673 -0.394925 9 1 0 1.509003 -2.632031 0.133286 10 6 0 -0.737493 -1.139276 0.616516 11 6 0 -0.287294 1.658454 0.464033 12 1 0 2.339696 2.273709 -0.099310 13 1 0 4.193432 0.672806 -0.511777 14 1 0 -0.066942 2.707438 0.180250 15 16 0 -1.950042 -0.270903 -0.467853 16 8 0 -1.340705 1.303703 -0.438427 17 8 0 -3.206466 -0.330725 0.276233 18 1 0 -0.667282 1.638390 1.503277 19 1 0 -0.862425 -2.227001 0.468767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424362 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399084 0.000000 6 C 1.399185 2.424626 2.803386 2.422245 1.397447 7 H 4.392593 3.179846 2.149263 2.900557 4.200112 8 H 1.089388 2.156516 3.410905 3.887910 3.408876 9 H 2.156518 1.088234 2.164172 3.420202 3.891619 10 C 3.791595 2.516031 1.481508 2.490844 3.778677 11 C 4.300392 3.793417 2.500319 1.502991 2.535387 12 H 3.409159 3.892790 3.421232 2.161453 1.089422 13 H 2.160043 3.409924 3.892010 3.408419 2.157947 14 H 4.862586 4.613596 3.443973 2.194580 2.693099 15 S 4.984234 3.896335 2.728420 3.081805 4.381755 16 O 4.922315 4.198513 2.886619 2.392585 3.519435 17 O 6.232501 5.047477 3.853993 4.215019 5.585011 18 H 4.845848 4.215980 2.895541 2.180413 3.246784 19 H 4.051353 2.661823 2.169959 3.432265 4.595621 6 7 8 9 10 6 C 0.000000 7 H 4.803234 0.000000 8 H 2.159624 5.270802 0.000000 9 H 3.409415 3.384489 2.481070 0.000000 10 C 4.284560 1.109943 4.669877 2.740177 0.000000 11 C 3.812347 2.983469 5.389685 4.663082 2.837821 12 H 2.158063 4.985002 4.307021 4.981007 4.650803 13 H 1.088635 5.872363 2.486404 4.306300 5.373147 14 H 4.081018 4.080543 5.933315 5.567381 3.929017 15 S 5.182999 2.451832 5.921781 4.230990 1.843963 16 O 4.650589 3.127547 5.972798 4.892616 2.728537 17 O 6.458906 2.692893 7.162801 5.249008 2.620186 18 H 4.459890 2.635892 5.916903 4.984936 2.916626 19 H 4.840636 1.751922 4.740568 2.429046 1.104799 11 12 13 14 15 11 C 0.000000 12 H 2.756260 0.000000 13 H 4.690482 2.483819 0.000000 14 H 1.108808 2.461337 4.771731 0.000000 15 S 2.712113 5.001272 6.215689 3.582823 0.000000 16 O 1.431767 3.821160 5.570466 1.993918 1.688650 17 O 3.537466 6.138731 7.509096 4.369926 1.461453 18 H 1.106717 3.466097 5.349704 1.803793 3.029228 19 H 3.927793 5.552717 5.910333 5.006468 2.426208 16 17 18 19 16 O 0.000000 17 O 2.581309 0.000000 18 H 2.082241 3.439550 0.000000 19 H 3.676631 3.021169 4.006187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815417 0.6978217 0.5734720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782959849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.781133804226E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129047 0.000082244 0.000174659 2 6 0.000121419 0.000023247 -0.000191008 3 6 0.000015986 -0.000050098 -0.000282515 4 6 0.000009021 -0.000040722 -0.000097084 5 6 0.000026743 0.000015223 0.000264797 6 6 0.000125981 0.000087841 0.000412064 7 1 0.000014311 -0.000053539 -0.000058017 8 1 0.000012704 0.000011525 0.000023568 9 1 0.000014449 0.000006885 -0.000031877 10 6 0.000002660 -0.000210148 -0.000432671 11 6 -0.000061671 -0.000076085 -0.000275757 12 1 -0.000002519 -0.000002666 0.000037089 13 1 -0.000001797 0.000005851 0.000063773 14 1 -0.000004939 -0.000007144 -0.000024080 15 16 -0.000774468 -0.000004628 0.000201607 16 8 0.000107928 -0.000233459 -0.000554575 17 8 0.000271340 0.000434807 0.000867754 18 1 -0.000016111 -0.000003445 -0.000031295 19 1 0.000009917 0.000014308 -0.000066431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867754 RMS 0.000222877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023447366 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.56640 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966073 -1.074120 -0.207019 2 6 0 1.688052 -1.559031 0.079086 3 6 0 0.633341 -0.663298 0.311255 4 6 0 0.873361 0.725059 0.256867 5 6 0 2.155934 1.202402 -0.034459 6 6 0 3.201188 0.303995 -0.264552 7 1 0 -0.997503 -0.986666 1.671888 8 1 0 3.782600 -1.772263 -0.387651 9 1 0 1.512258 -2.632070 0.123275 10 6 0 -0.736787 -1.144884 0.604443 11 6 0 -0.289046 1.656589 0.456527 12 1 0 2.340187 2.274819 -0.087522 13 1 0 4.198242 0.676989 -0.492283 14 1 0 -0.068413 2.705350 0.172218 15 16 0 -1.957010 -0.270953 -0.466636 16 8 0 -1.338334 1.299257 -0.449886 17 8 0 -3.203287 -0.321899 0.295444 18 1 0 -0.672885 1.637553 1.494350 19 1 0 -0.859628 -2.231504 0.446537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424669 1.403088 0.000000 4 C 2.798513 2.431541 1.410001 0.000000 5 C 2.422531 2.803091 2.432826 1.399185 0.000000 6 C 1.399211 2.424569 2.803756 2.422385 1.397366 7 H 4.387240 3.174402 2.148381 2.903863 4.200929 8 H 1.089380 2.156489 3.411173 3.887890 3.408727 9 H 2.156358 1.088240 2.164230 3.419992 3.891320 10 C 3.791391 2.515424 1.481599 2.492002 3.779654 11 C 4.300333 3.793625 2.500755 1.502931 2.534813 12 H 3.409018 3.892486 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892372 3.408573 2.157935 14 H 4.861720 4.612894 3.443774 2.194461 2.692450 15 S 4.994920 3.904284 2.732941 3.086502 4.390200 16 O 4.921364 4.196264 2.884174 2.391819 3.520208 17 O 6.235328 5.050000 3.851820 4.209118 5.581539 18 H 4.846632 4.218430 2.898251 2.180571 3.244816 19 H 4.050020 2.660435 2.169454 3.432272 4.595289 6 7 8 9 10 6 C 0.000000 7 H 4.800480 0.000000 8 H 2.159640 5.263862 0.000000 9 H 3.409307 3.377048 2.480880 0.000000 10 C 4.285096 1.110155 4.669337 2.738876 0.000000 11 C 3.811980 2.994296 5.389616 4.663512 2.840881 12 H 2.157964 4.987282 4.306914 4.980709 4.651984 13 H 1.088625 5.869170 2.486472 4.306193 5.373690 14 H 4.080142 4.091845 5.932350 5.566773 3.931647 15 S 5.194074 2.450752 5.933236 4.237769 1.843885 16 O 4.651038 3.137440 5.971773 4.889756 2.728973 17 O 6.459306 2.683654 7.167482 5.253846 2.618475 18 H 4.458761 2.650174 5.917780 4.988424 2.921982 19 H 4.839900 1.752176 4.738887 2.427096 1.104883 11 12 13 14 15 11 C 0.000000 12 H 2.755188 0.000000 13 H 4.689947 2.483800 0.000000 14 H 1.108787 2.460524 4.770761 0.000000 15 S 2.711043 5.009050 6.227871 3.582361 0.000000 16 O 1.431878 3.822897 5.571597 1.994194 1.687779 17 O 3.526070 6.133491 7.510055 4.359685 1.461701 18 H 1.106694 3.462229 5.347642 1.803776 3.022720 19 H 3.929750 5.552566 5.909549 5.007375 2.425261 16 17 18 19 16 O 0.000000 17 O 2.581030 0.000000 18 H 2.082623 3.417567 0.000000 19 H 3.674099 3.026906 4.012779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865761 0.6968630 0.5727733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707274470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.782260086764E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113828 0.000076505 0.000161169 2 6 0.000112559 0.000022892 -0.000177933 3 6 0.000013377 -0.000045860 -0.000261249 4 6 0.000007374 -0.000037480 -0.000090256 5 6 0.000018519 0.000012176 0.000248103 6 6 0.000110540 0.000079565 0.000383681 7 1 0.000013839 -0.000050436 -0.000057149 8 1 0.000011102 0.000010701 0.000021625 9 1 0.000013686 0.000007079 -0.000029742 10 6 -0.000000119 -0.000197236 -0.000402738 11 6 -0.000058270 -0.000069814 -0.000260004 12 1 -0.000003197 -0.000003184 0.000034782 13 1 -0.000003588 0.000004663 0.000059494 14 1 -0.000004633 -0.000006771 -0.000023185 15 16 -0.000714461 -0.000004753 0.000202643 16 8 0.000094544 -0.000220304 -0.000512079 17 8 0.000280444 0.000408416 0.000794362 18 1 -0.000014816 -0.000002595 -0.000029617 19 1 0.000009272 0.000016436 -0.000061908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794362 RMS 0.000206932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025548568 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.83564 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970008 -1.071967 -0.202401 2 6 0 1.690619 -1.558734 0.074005 3 6 0 0.633602 -0.664798 0.303507 4 6 0 0.872814 0.723802 0.254346 5 6 0 2.156930 1.203128 -0.027253 6 6 0 3.204526 0.306538 -0.253253 7 1 0 -0.994794 -1.003263 1.662019 8 1 0 3.788155 -1.768868 -0.380430 9 1 0 1.515500 -2.632081 0.113251 10 6 0 -0.736100 -1.150535 0.592298 11 6 0 -0.290829 1.654771 0.448912 12 1 0 2.340513 2.275883 -0.075662 13 1 0 4.202824 0.681116 -0.472738 14 1 0 -0.069889 2.703256 0.163901 15 16 0 -1.963867 -0.271003 -0.465343 16 8 0 -1.336081 1.294772 -0.461276 17 8 0 -3.199692 -0.312980 0.314573 18 1 0 -0.678450 1.636944 1.485330 19 1 0 -0.856839 -2.235920 0.424041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424978 1.403238 0.000000 4 C 2.798504 2.431316 1.409911 0.000000 5 C 2.422360 2.802781 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804126 2.422528 1.397285 7 H 4.381829 3.168876 2.147507 2.907277 4.201805 8 H 1.089372 2.156462 3.411443 3.887873 3.408576 9 H 2.156197 1.088247 2.164288 3.419782 3.891016 10 C 3.791168 2.514800 1.481697 2.493183 3.780635 11 C 4.300275 3.793851 2.501223 1.502872 2.534214 12 H 3.408874 3.892178 3.421245 2.161481 1.089425 13 H 2.160143 3.409843 3.892734 3.408729 2.157923 14 H 4.860808 4.612161 3.443571 2.194335 2.691774 15 S 5.005377 3.912085 2.737344 3.091011 4.398404 16 O 4.920454 4.194035 2.881746 2.391096 3.521066 17 O 6.237670 5.052219 3.849422 4.202839 5.577530 18 H 4.847461 4.220981 2.901070 2.180727 3.242759 19 H 4.048700 2.659069 2.168955 3.432266 4.594945 6 7 8 9 10 6 C 0.000000 7 H 4.797721 0.000000 8 H 2.159655 5.256838 0.000000 9 H 3.409196 3.369466 2.480690 0.000000 10 C 4.285622 1.110367 4.668771 2.737548 0.000000 11 C 3.811597 3.005386 5.389548 4.663968 2.844042 12 H 2.157863 4.989650 4.306804 4.980406 4.653178 13 H 1.088614 5.865965 2.486542 4.306085 5.374218 14 H 4.079224 4.103425 5.931332 5.566134 3.934345 15 S 5.204884 2.449689 5.944457 4.244461 1.843798 16 O 4.651558 3.147352 5.970781 4.886898 2.729381 17 O 6.459120 2.674636 7.171656 5.258498 2.616852 18 H 4.457595 2.664956 5.918715 4.992053 2.927606 19 H 4.839163 1.752445 4.737223 2.425186 1.104965 11 12 13 14 15 11 C 0.000000 12 H 2.754073 0.000000 13 H 4.689388 2.483778 0.000000 14 H 1.108768 2.459691 4.769742 0.000000 15 S 2.709894 5.016589 6.239764 3.581804 0.000000 16 O 1.431989 3.824738 5.572806 1.994471 1.686945 17 O 3.514481 6.127673 7.510348 4.349259 1.461949 18 H 1.106676 3.458190 5.345509 1.803758 3.016237 19 H 3.931725 5.552398 5.908764 5.008235 2.424337 16 17 18 19 16 O 0.000000 17 O 2.580669 0.000000 18 H 2.082988 3.395518 0.000000 19 H 3.671409 3.032926 4.019606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913294 0.6959624 0.5721278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652254895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783302793610E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099780 0.000070520 0.000149187 2 6 0.000104362 0.000022461 -0.000164068 3 6 0.000011098 -0.000041906 -0.000240660 4 6 0.000006307 -0.000034303 -0.000084451 5 6 0.000011122 0.000009035 0.000230055 6 6 0.000096278 0.000071419 0.000355267 7 1 0.000013413 -0.000047349 -0.000056504 8 1 0.000009573 0.000009885 0.000019959 9 1 0.000012966 0.000007207 -0.000027473 10 6 -0.000002754 -0.000184320 -0.000373559 11 6 -0.000054240 -0.000063614 -0.000243683 12 1 -0.000003790 -0.000003649 0.000032268 13 1 -0.000005274 0.000003510 0.000055215 14 1 -0.000004280 -0.000006394 -0.000022182 15 16 -0.000656708 -0.000003688 0.000202679 16 8 0.000080671 -0.000205656 -0.000468519 17 8 0.000286254 0.000379936 0.000721676 18 1 -0.000013418 -0.000001817 -0.000027791 19 1 0.000008638 0.000018724 -0.000057415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721676 RMS 0.000191100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028050353 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.10488 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973835 -1.069833 -0.197758 2 6 0 1.693146 -1.558429 0.068947 3 6 0 0.633829 -0.666294 0.295756 4 6 0 0.872188 0.722537 0.251785 5 6 0 2.157791 1.203817 -0.020037 6 6 0 3.207704 0.309038 -0.241920 7 1 0 -0.992080 -1.020129 1.651958 8 1 0 3.793587 -1.765495 -0.373188 9 1 0 1.518741 -2.632068 0.103258 10 6 0 -0.735432 -1.156232 0.580048 11 6 0 -0.292633 1.653005 0.441187 12 1 0 2.340673 2.276893 -0.063785 13 1 0 4.207185 0.685177 -0.453139 14 1 0 -0.071354 2.701160 0.155294 15 16 0 -1.970621 -0.271040 -0.463974 16 8 0 -1.333973 1.290273 -0.472563 17 8 0 -3.195686 -0.303999 0.333617 18 1 0 -0.683931 1.636567 1.476232 19 1 0 -0.854056 -2.240239 0.401221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425289 1.403388 0.000000 4 C 2.798499 2.431092 1.409823 0.000000 5 C 2.422188 2.802466 2.433003 1.399390 0.000000 6 C 1.399260 2.424449 2.804496 2.422676 1.397203 7 H 4.376345 3.163246 2.146639 2.910818 4.202760 8 H 1.089364 2.156435 3.411715 3.887861 3.408424 9 H 2.156035 1.088254 2.164346 3.419571 3.890707 10 C 3.790925 2.514156 1.481802 2.494388 3.781623 11 C 4.300222 3.794099 2.501725 1.502814 2.533590 12 H 3.408727 3.891864 3.421248 2.161494 1.089428 13 H 2.160192 3.409799 3.893096 3.408888 2.157911 14 H 4.859857 4.611400 3.443365 2.194204 2.691072 15 S 5.015634 3.919766 2.741638 3.095330 4.406367 16 O 4.919637 4.191872 2.879360 2.390429 3.522026 17 O 6.239539 5.054140 3.846801 4.196197 5.572998 18 H 4.848309 4.223618 2.903995 2.180878 3.240599 19 H 4.047391 2.657727 2.168462 3.432243 4.594584 6 7 8 9 10 6 C 0.000000 7 H 4.794959 0.000000 8 H 2.159670 5.249704 0.000000 9 H 3.409083 3.361702 2.480499 0.000000 10 C 4.286137 1.110577 4.668177 2.736187 0.000000 11 C 3.811199 3.016759 5.389484 4.664453 2.847309 12 H 2.157761 4.992130 4.306691 4.980098 4.654384 13 H 1.088604 5.862752 2.486613 4.305975 5.374731 14 H 4.078265 4.115304 5.930267 5.565468 3.937117 15 S 5.215443 2.448641 5.955479 4.251101 1.843703 16 O 4.652187 3.157283 5.969880 4.884088 2.729767 17 O 6.458363 2.665848 7.175339 5.262965 2.615316 18 H 4.456366 2.680274 5.919675 4.995805 2.933517 19 H 4.838423 1.752729 4.735576 2.423320 1.105044 11 12 13 14 15 11 C 0.000000 12 H 2.752913 0.000000 13 H 4.688803 2.483753 0.000000 14 H 1.108750 2.458836 4.768677 0.000000 15 S 2.708673 5.023880 6.251381 3.581156 0.000000 16 O 1.432097 3.826688 5.574132 1.994746 1.686148 17 O 3.502735 6.121291 7.509991 4.338690 1.462198 18 H 1.106663 3.453969 5.343280 1.803742 3.009806 19 H 3.933719 5.552208 5.907974 5.009044 2.423433 16 17 18 19 16 O 0.000000 17 O 2.580234 0.000000 18 H 2.083332 3.373467 0.000000 19 H 3.668561 3.039215 4.026688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957982 0.6951165 0.5715309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614753400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.784262208579E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086654 0.000064327 0.000138243 2 6 0.000096715 0.000021958 -0.000149684 3 6 0.000009104 -0.000038130 -0.000220578 4 6 0.000005776 -0.000031172 -0.000079273 5 6 0.000004573 0.000005883 0.000211065 6 6 0.000083063 0.000063515 0.000326815 7 1 0.000013024 -0.000044233 -0.000056053 8 1 0.000008101 0.000009073 0.000018492 9 1 0.000012271 0.000007274 -0.000025105 10 6 -0.000005307 -0.000171394 -0.000344840 11 6 -0.000049718 -0.000057506 -0.000226775 12 1 -0.000004292 -0.000004055 0.000029602 13 1 -0.000006848 0.000002397 0.000050941 14 1 -0.000003899 -0.000006018 -0.000021065 15 16 -0.000601022 -0.000001807 0.000201807 16 8 0.000066805 -0.000189954 -0.000424654 17 8 0.000288949 0.000349791 0.000649814 18 1 -0.000011972 -0.000001119 -0.000025848 19 1 0.000008024 0.000021171 -0.000052905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649814 RMS 0.000175422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031056620 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.37412 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977567 -1.067723 -0.193058 2 6 0 1.695643 -1.558119 0.063935 3 6 0 0.634024 -0.667788 0.287990 4 6 0 0.871485 0.721260 0.249161 5 6 0 2.158518 1.204463 -0.012840 6 6 0 3.210728 0.311488 -0.230553 7 1 0 -0.989358 -1.037292 1.641674 8 1 0 3.798913 -1.762149 -0.365860 9 1 0 1.521993 -2.632034 0.093336 10 6 0 -0.734781 -1.161976 0.567667 11 6 0 -0.294446 1.651293 0.433355 12 1 0 2.340664 2.277846 -0.051941 13 1 0 4.211333 0.689166 -0.433488 14 1 0 -0.072796 2.699063 0.146401 15 16 0 -1.977280 -0.271052 -0.462528 16 8 0 -1.332029 1.285784 -0.483718 17 8 0 -3.191273 -0.294989 0.352576 18 1 0 -0.689294 1.636424 1.467067 19 1 0 -0.851278 -2.244454 0.378025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403540 0.000000 4 C 2.798500 2.430868 1.409734 0.000000 5 C 2.422013 2.802143 2.433085 1.399495 0.000000 6 C 1.399283 2.424384 2.804866 2.422829 1.397121 7 H 4.370773 3.157491 2.145777 2.914504 4.203808 8 H 1.089357 2.156408 3.411989 3.887854 3.408270 9 H 2.155873 1.088261 2.164403 3.419360 3.890391 10 C 3.790661 2.513491 1.481913 2.495619 3.782618 11 C 4.300175 3.794371 2.502264 1.502758 2.532939 12 H 3.408576 3.891544 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893456 3.409051 2.157899 14 H 4.858870 4.610616 3.443157 2.194067 2.690344 15 S 5.025714 3.927348 2.745830 3.099459 4.414090 16 O 4.918952 4.189810 2.877037 2.389827 3.523104 17 O 6.240947 5.055765 3.843962 4.189207 5.567957 18 H 4.849153 4.226323 2.907023 2.181020 3.238325 19 H 4.046095 2.656410 2.167972 3.432197 4.594200 6 7 8 9 10 6 C 0.000000 7 H 4.792198 0.000000 8 H 2.159686 5.242437 0.000000 9 H 3.408966 3.353719 2.480308 0.000000 10 C 4.286641 1.110787 4.667554 2.734792 0.000000 11 C 3.810787 3.028436 5.389427 4.664970 2.850687 12 H 2.157655 4.994749 4.306576 4.979784 4.655605 13 H 1.088593 5.859534 2.486687 4.305864 5.375229 14 H 4.077271 4.127502 5.929161 5.564778 3.939964 15 S 5.225762 2.447607 5.966332 4.257714 1.843597 16 O 4.652955 3.167238 5.969117 4.881365 2.730136 17 O 6.457048 2.657295 7.178538 5.267244 2.613864 18 H 4.455057 2.696160 5.920635 4.999665 2.939733 19 H 4.837675 1.753030 4.733948 2.421504 1.105121 11 12 13 14 15 11 C 0.000000 12 H 2.751707 0.000000 13 H 4.688193 2.483724 0.000000 14 H 1.108735 2.457957 4.767570 0.000000 15 S 2.707387 5.030915 6.262731 3.580424 0.000000 16 O 1.432200 3.828746 5.575603 1.995013 1.685389 17 O 3.490866 6.114364 7.508997 4.328020 1.462446 18 H 1.106656 3.449559 5.340932 1.803727 3.003450 19 H 3.935729 5.551988 5.907175 5.009795 2.422544 16 17 18 19 16 O 0.000000 17 O 2.579732 0.000000 18 H 2.083655 3.351469 0.000000 19 H 3.665555 3.045757 4.034038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999782 0.6943222 0.5709790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592077359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.785138785280E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074300 0.000058018 0.000127954 2 6 0.000089453 0.000021408 -0.000135001 3 6 0.000007353 -0.000034533 -0.000200829 4 6 0.000005738 -0.000028039 -0.000074393 5 6 -0.000001149 0.000002809 0.000191492 6 6 0.000070829 0.000055878 0.000298364 7 1 0.000012666 -0.000041069 -0.000055786 8 1 0.000006666 0.000008272 0.000017145 9 1 0.000011589 0.000007289 -0.000022686 10 6 -0.000007748 -0.000158414 -0.000316357 11 6 -0.000044880 -0.000051537 -0.000209360 12 1 -0.000004703 -0.000004401 0.000026858 13 1 -0.000008317 0.000001332 0.000046668 14 1 -0.000003502 -0.000005648 -0.000019828 15 16 -0.000547248 0.000000438 0.000199988 16 8 0.000053390 -0.000173513 -0.000381051 17 8 0.000288656 0.000318439 0.000578977 18 1 -0.000010511 -0.000000510 -0.000023828 19 1 0.000007420 0.000023780 -0.000048327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578977 RMS 0.000159944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034710470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.64336 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981211 -1.065642 -0.188274 2 6 0 1.698114 -1.557807 0.058988 3 6 0 0.634189 -0.669278 0.280201 4 6 0 0.870706 0.719973 0.246457 5 6 0 2.159113 1.205063 -0.005686 6 6 0 3.213603 0.313885 -0.219154 7 1 0 -0.986626 -1.054777 1.631139 8 1 0 3.804145 -1.758839 -0.358390 9 1 0 1.525260 -2.631980 0.083525 10 6 0 -0.734146 -1.167767 0.555129 11 6 0 -0.296260 1.649640 0.425417 12 1 0 2.340489 2.278739 -0.040175 13 1 0 4.215273 0.693077 -0.413789 14 1 0 -0.074201 2.696969 0.137222 15 16 0 -1.983847 -0.271029 -0.461006 16 8 0 -1.330267 1.281323 -0.494719 17 8 0 -3.186457 -0.285979 0.371448 18 1 0 -0.694507 1.636518 1.457847 19 1 0 -0.848506 -2.248550 0.354404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425919 1.403694 0.000000 4 C 2.798507 2.430644 1.409645 0.000000 5 C 2.421835 2.801813 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805235 2.422987 1.397038 7 H 4.365101 3.151591 2.144920 2.918350 4.204967 8 H 1.089350 2.156382 3.412266 3.887854 3.408115 9 H 2.155709 1.088268 2.164460 3.419149 3.890068 10 C 3.790376 2.512803 1.482031 2.496876 3.783621 11 C 4.300138 3.794670 2.502839 1.502704 2.532263 12 H 3.408422 3.891216 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893815 3.409219 2.157886 14 H 4.857853 4.609810 3.442947 2.193923 2.689591 15 S 5.035632 3.934849 2.749928 3.103396 4.421570 16 O 4.918434 4.187881 2.874792 2.389297 3.524307 17 O 6.241897 5.057095 3.840908 4.181882 5.562423 18 H 4.849978 4.229085 2.910151 2.181150 3.235928 19 H 4.044811 2.655121 2.167485 3.432124 4.593787 6 7 8 9 10 6 C 0.000000 7 H 4.789441 0.000000 8 H 2.159702 5.235018 0.000000 9 H 3.408847 3.345482 2.480117 0.000000 10 C 4.287135 1.110995 4.666901 2.733358 0.000000 11 C 3.810361 3.040434 5.389379 4.665522 2.854181 12 H 2.157548 4.997530 4.306458 4.979464 4.656841 13 H 1.088583 5.856319 2.486762 4.305751 5.375713 14 H 4.076243 4.140037 5.928021 5.564069 3.942887 15 S 5.235848 2.446586 5.977036 4.264322 1.843482 16 O 4.653883 3.177219 5.968530 4.878765 2.730491 17 O 6.455185 2.648986 7.181259 5.271327 2.612492 18 H 4.453652 2.712643 5.921574 5.003619 2.946266 19 H 4.836918 1.753347 4.732341 2.419744 1.105198 11 12 13 14 15 11 C 0.000000 12 H 2.750452 0.000000 13 H 4.687559 2.483692 0.000000 14 H 1.108723 2.457055 4.766423 0.000000 15 S 2.706042 5.037688 6.273820 3.579614 0.000000 16 O 1.432297 3.830914 5.577239 1.995270 1.684666 17 O 3.478903 6.106909 7.507380 4.317288 1.462694 18 H 1.106655 3.444956 5.338450 1.803715 2.997187 19 H 3.937754 5.551732 5.906365 5.010477 2.421670 16 17 18 19 16 O 0.000000 17 O 2.579171 0.000000 18 H 2.083955 3.329575 0.000000 19 H 3.662391 3.052538 4.041665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038639 0.6935772 0.5704688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581977476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.785933185447E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062611 0.000051669 0.000118021 2 6 0.000082477 0.000020834 -0.000120269 3 6 0.000005791 -0.000031085 -0.000181325 4 6 0.000006159 -0.000024901 -0.000069590 5 6 -0.000006061 -0.000000112 0.000171700 6 6 0.000059500 0.000048563 0.000269946 7 1 0.000012333 -0.000037837 -0.000055674 8 1 0.000005265 0.000007486 0.000015869 9 1 0.000010906 0.000007250 -0.000020255 10 6 -0.000010089 -0.000145396 -0.000287902 11 6 -0.000039860 -0.000045746 -0.000191487 12 1 -0.000005022 -0.000004687 0.000024083 13 1 -0.000009677 0.000000322 0.000042397 14 1 -0.000003104 -0.000005288 -0.000018475 15 16 -0.000495221 0.000002742 0.000197225 16 8 0.000040770 -0.000156691 -0.000338221 17 8 0.000285463 0.000286331 0.000509363 18 1 -0.000009071 0.000000012 -0.000021758 19 1 0.000006833 0.000026535 -0.000043649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509363 RMS 0.000144717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039191460 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.91260 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984772 -1.063596 -0.183382 2 6 0 1.700564 -1.557496 0.054125 3 6 0 0.634325 -0.670765 0.272381 4 6 0 0.869857 0.718675 0.243658 5 6 0 2.159579 1.205616 0.001404 6 6 0 3.216332 0.316223 -0.207728 7 1 0 -0.983885 -1.072604 1.620325 8 1 0 3.809289 -1.755571 -0.350734 9 1 0 1.528547 -2.631910 0.073858 10 6 0 -0.733527 -1.173603 0.542415 11 6 0 -0.298067 1.648050 0.417377 12 1 0 2.340149 2.279568 -0.028521 13 1 0 4.219007 0.696903 -0.394050 14 1 0 -0.075561 2.694882 0.127762 15 16 0 -1.990328 -0.270962 -0.459408 16 8 0 -1.328698 1.276910 -0.505548 17 8 0 -3.181240 -0.276999 0.390232 18 1 0 -0.699547 1.636852 1.448582 19 1 0 -0.845738 -2.252515 0.330319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426239 1.403849 0.000000 4 C 2.798521 2.430422 1.409554 0.000000 5 C 2.421655 2.801475 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805603 2.423152 1.396955 7 H 4.359320 3.145531 2.144069 2.922371 4.206252 8 H 1.089342 2.156356 3.412547 3.887861 3.407958 9 H 2.155544 1.088276 2.164518 3.418937 3.889737 10 C 3.790070 2.512090 1.482155 2.498161 3.784631 11 C 4.300112 3.794996 2.503453 1.502651 2.531561 12 H 3.408264 3.890882 3.421234 2.161534 1.089438 13 H 2.160341 3.409653 3.894173 3.409391 2.157873 14 H 4.856810 4.608987 3.442736 2.193773 2.688815 15 S 5.045402 3.942279 2.753936 3.107143 4.428809 16 O 4.918108 4.186110 2.872642 2.388845 3.525643 17 O 6.242393 5.058127 3.837640 4.174235 5.556409 18 H 4.850766 4.231891 2.913376 2.181266 3.233403 19 H 4.043541 2.653863 2.166998 3.432018 4.593342 6 7 8 9 10 6 C 0.000000 7 H 4.786694 0.000000 8 H 2.159718 5.227431 0.000000 9 H 3.408724 3.336961 2.479926 0.000000 10 C 4.287620 1.111202 4.666217 2.731883 0.000000 11 C 3.809923 3.052767 5.389342 4.666110 2.857793 12 H 2.157437 5.000495 4.306338 4.979136 4.658094 13 H 1.088572 5.853114 2.486840 4.305636 5.376183 14 H 4.075185 4.152921 5.926850 5.563343 3.945888 15 S 5.245707 2.445577 5.987607 4.270941 1.843355 16 O 4.654988 3.187232 5.968151 4.876314 2.730836 17 O 6.452782 2.640926 7.183503 5.275206 2.611199 18 H 4.452138 2.729743 5.922473 5.007655 2.953126 19 H 4.836148 1.753679 4.730758 2.418046 1.105273 11 12 13 14 15 11 C 0.000000 12 H 2.749149 0.000000 13 H 4.686901 2.483656 0.000000 14 H 1.108713 2.456128 4.765240 0.000000 15 S 2.704645 5.044194 6.284653 3.578733 0.000000 16 O 1.432388 3.833186 5.579056 1.995514 1.683980 17 O 3.466877 6.098945 7.505147 4.306531 1.462941 18 H 1.106661 3.440156 5.335819 1.803705 2.991036 19 H 3.939788 5.551434 5.905541 5.011082 2.420807 16 17 18 19 16 O 0.000000 17 O 2.578559 0.000000 18 H 2.084230 3.307829 0.000000 19 H 3.659067 3.059547 4.049576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074488 0.6928798 0.5699979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582598492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786646300431E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051511 0.000045353 0.000108175 2 6 0.000075705 0.000020249 -0.000105695 3 6 0.000004396 -0.000027791 -0.000162010 4 6 0.000006988 -0.000021739 -0.000064674 5 6 -0.000010191 -0.000002838 0.000151989 6 6 0.000049035 0.000041617 0.000241648 7 1 0.000012021 -0.000034518 -0.000055699 8 1 0.000003891 0.000006719 0.000014620 9 1 0.000010216 0.000007169 -0.000017842 10 6 -0.000012341 -0.000132366 -0.000259351 11 6 -0.000034773 -0.000040176 -0.000173243 12 1 -0.000005250 -0.000004915 0.000021318 13 1 -0.000010923 -0.000000627 0.000038141 14 1 -0.000002715 -0.000004943 -0.000017012 15 16 -0.000444895 0.000004827 0.000193574 16 8 0.000029206 -0.000139800 -0.000296565 17 8 0.000279535 0.000253910 0.000441136 18 1 -0.000007677 0.000000441 -0.000019669 19 1 0.000006262 0.000029426 -0.000038843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444895 RMS 0.000129805 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044771000 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.18184 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988253 -1.061589 -0.178364 2 6 0 1.702993 -1.557187 0.049363 3 6 0 0.634434 -0.672245 0.264529 4 6 0 0.868938 0.717368 0.240755 5 6 0 2.159917 1.206119 0.008412 6 6 0 3.218917 0.318500 -0.196278 7 1 0 -0.981135 -1.090791 1.609206 8 1 0 3.814350 -1.752354 -0.342857 9 1 0 1.531855 -2.631826 0.064365 10 6 0 -0.732923 -1.179481 0.529506 11 6 0 -0.299859 1.646526 0.409238 12 1 0 2.339646 2.280333 -0.017014 13 1 0 4.222536 0.700639 -0.374280 14 1 0 -0.076865 2.692804 0.118027 15 16 0 -1.996724 -0.270844 -0.457731 16 8 0 -1.327332 1.272561 -0.516191 17 8 0 -3.175627 -0.268073 0.408925 18 1 0 -0.704396 1.637428 1.439283 19 1 0 -0.842975 -2.256332 0.305735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426562 1.404007 0.000000 4 C 2.798543 2.430202 1.409462 0.000000 5 C 2.421472 2.801128 2.433300 1.399817 0.000000 6 C 1.399347 2.424163 2.805970 2.423323 1.396871 7 H 4.353424 3.139296 2.143223 2.926580 4.207678 8 H 1.089335 2.156329 3.412831 3.887876 3.407800 9 H 2.155378 1.088284 2.164575 3.418724 3.889398 10 C 3.789740 2.511352 1.482285 2.499475 3.785651 11 C 4.300098 3.795353 2.504106 1.502600 2.530833 12 H 3.408103 3.890539 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894529 3.409570 2.157860 14 H 4.855746 4.608149 3.442523 2.193616 2.688018 15 S 5.055030 3.949649 2.757858 3.110702 4.435807 16 O 4.917993 4.184518 2.870596 2.388474 3.527113 17 O 6.242435 5.058857 3.834159 4.166279 5.549927 18 H 4.851508 4.234733 2.916694 2.181366 3.230744 19 H 4.042286 2.652637 2.166511 3.431875 4.592857 6 7 8 9 10 6 C 0.000000 7 H 4.783965 0.000000 8 H 2.159736 5.219664 0.000000 9 H 3.408597 3.328129 2.479735 0.000000 10 C 4.288094 1.111408 4.665501 2.730363 0.000000 11 C 3.809474 3.065448 5.389318 4.666735 2.861525 12 H 2.157323 5.003665 4.306215 4.978801 4.659365 13 H 1.088561 5.849926 2.486921 4.305519 5.376640 14 H 4.074100 4.166163 5.925656 5.562603 3.948964 15 S 5.255340 2.444579 5.998054 4.277580 1.843218 16 O 4.656281 3.197280 5.968002 4.874036 2.731174 17 O 6.449848 2.633123 7.185266 5.278867 2.609982 18 H 4.450507 2.747479 5.923319 5.011761 2.960318 19 H 4.835364 1.754027 4.729201 2.416418 1.105348 11 12 13 14 15 11 C 0.000000 12 H 2.747797 0.000000 13 H 4.686220 2.483615 0.000000 14 H 1.108705 2.455177 4.764025 0.000000 15 S 2.703201 5.050431 6.295232 3.577788 0.000000 16 O 1.432470 3.835559 5.581063 1.995743 1.683331 17 O 3.454813 6.090488 7.502308 4.295782 1.463186 18 H 1.106673 3.435159 5.333033 1.803699 2.985009 19 H 3.941826 5.551088 5.904702 5.011598 2.419955 16 17 18 19 16 O 0.000000 17 O 2.577904 0.000000 18 H 2.084480 3.286268 0.000000 19 H 3.655578 3.066772 4.057771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107266 0.6922289 0.5695645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592461014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.787279259524E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040943 0.000039132 0.000098230 2 6 0.000069113 0.000019664 -0.000091468 3 6 0.000003131 -0.000024629 -0.000142857 4 6 0.000008163 -0.000018581 -0.000059504 5 6 -0.000013550 -0.000005330 0.000132601 6 6 0.000039396 0.000035090 0.000213574 7 1 0.000011729 -0.000031101 -0.000055842 8 1 0.000002546 0.000005978 0.000013361 9 1 0.000009518 0.000007048 -0.000015485 10 6 -0.000014499 -0.000119364 -0.000230619 11 6 -0.000029711 -0.000034872 -0.000154718 12 1 -0.000005392 -0.000005086 0.000018595 13 1 -0.000012052 -0.000001511 0.000033914 14 1 -0.000002347 -0.000004616 -0.000015451 15 16 -0.000396241 0.000006478 0.000189063 16 8 0.000018882 -0.000123111 -0.000256407 17 8 0.000271013 0.000221595 0.000374486 18 1 -0.000006352 0.000000778 -0.000017588 19 1 0.000005709 0.000032436 -0.000033885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396241 RMS 0.000115276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051833319 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.45108 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991654 -1.059626 -0.173205 2 6 0 1.705402 -1.556882 0.044716 3 6 0 0.634518 -0.673719 0.256643 4 6 0 0.867954 0.716053 0.237740 5 6 0 2.160131 1.206573 0.015323 6 6 0 3.221359 0.320711 -0.184810 7 1 0 -0.978380 -1.109352 1.597759 8 1 0 3.819327 -1.749192 -0.334730 9 1 0 1.535182 -2.631730 0.055074 10 6 0 -0.732336 -1.185397 0.516388 11 6 0 -0.301631 1.645074 0.401005 12 1 0 2.338985 2.281033 -0.005677 13 1 0 4.225861 0.704281 -0.354493 14 1 0 -0.078106 2.690739 0.108023 15 16 0 -2.003038 -0.270671 -0.455977 16 8 0 -1.326173 1.268289 -0.526640 17 8 0 -3.169621 -0.259227 0.427526 18 1 0 -0.709039 1.638248 1.429956 19 1 0 -0.840217 -2.259984 0.280624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426889 1.404167 0.000000 4 C 2.798574 2.429982 1.409367 0.000000 5 C 2.421287 2.800772 2.433358 1.399929 0.000000 6 C 1.399367 2.424080 2.806336 2.423502 1.396786 7 H 4.347408 3.132876 2.142383 2.930990 4.209259 8 H 1.089327 2.156303 3.413119 3.887900 3.407641 9 H 2.155211 1.088293 2.164633 3.418511 3.889051 10 C 3.789388 2.510586 1.482421 2.500817 3.786681 11 C 4.300099 3.795740 2.504798 1.502552 2.530080 12 H 3.407939 3.890188 3.421196 2.161561 1.089447 13 H 2.160440 3.409536 3.894883 3.409753 2.157846 14 H 4.854664 4.607298 3.442310 2.193454 2.687201 15 S 5.064520 3.956963 2.761698 3.114075 4.442561 16 O 4.918103 4.183119 2.868664 2.388186 3.528718 17 O 6.242021 5.059279 3.830466 4.158028 5.542990 18 H 4.852194 4.237602 2.920102 2.181451 3.227951 19 H 4.041047 2.651449 2.166023 3.431688 4.592330 6 7 8 9 10 6 C 0.000000 7 H 4.781259 0.000000 8 H 2.159754 5.211708 0.000000 9 H 3.408467 3.318962 2.479545 0.000000 10 C 4.288560 1.111612 4.664751 2.728796 0.000000 11 C 3.809013 3.078484 5.389308 4.667398 2.865377 12 H 2.157206 5.007058 4.306090 4.978458 4.660655 13 H 1.088550 5.846766 2.487005 4.305400 5.377084 14 H 4.072992 4.179772 5.924442 5.561851 3.952115 15 S 5.264750 2.443591 6.008382 4.284247 1.843068 16 O 4.657768 3.207367 5.968098 4.871950 2.731506 17 O 6.446387 2.625584 7.186545 5.282297 2.608840 18 H 4.448753 2.765864 5.924101 5.015929 2.967847 19 H 4.834565 1.754391 4.727676 2.414868 1.105423 11 12 13 14 15 11 C 0.000000 12 H 2.746396 0.000000 13 H 4.685515 2.483570 0.000000 14 H 1.108701 2.454204 4.762780 0.000000 15 S 2.701719 5.056395 6.305554 3.576788 0.000000 16 O 1.432543 3.838025 5.583262 1.995955 1.682717 17 O 3.442736 6.081556 7.498870 4.285072 1.463429 18 H 1.106692 3.429966 5.330083 1.803696 2.979119 19 H 3.943861 5.550688 5.903845 5.012012 2.419111 16 17 18 19 16 O 0.000000 17 O 2.577215 0.000000 18 H 2.084705 3.264926 0.000000 19 H 3.651922 3.074204 4.066249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136908 0.6916236 0.5691671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610424651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.787833434773E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030900 0.000033077 0.000088045 2 6 0.000062658 0.000019093 -0.000077752 3 6 0.000001983 -0.000021621 -0.000123881 4 6 0.000009638 -0.000015423 -0.000054005 5 6 -0.000016185 -0.000007565 0.000113756 6 6 0.000030569 0.000028999 0.000185832 7 1 0.000011454 -0.000027578 -0.000056087 8 1 0.000001232 0.000005269 0.000012069 9 1 0.000008808 0.000006896 -0.000013210 10 6 -0.000016559 -0.000106448 -0.000201662 11 6 -0.000024757 -0.000029870 -0.000136022 12 1 -0.000005449 -0.000005204 0.000015950 13 1 -0.000013061 -0.000002324 0.000029733 14 1 -0.000002006 -0.000004314 -0.000013803 15 16 -0.000349287 0.000007534 0.000183733 16 8 0.000009922 -0.000106856 -0.000217986 17 8 0.000260072 0.000189769 0.000309594 18 1 -0.000005108 0.000001021 -0.000015538 19 1 0.000005175 0.000035546 -0.000028764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349287 RMS 0.000101210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060955476 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.72032 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994974 -1.057711 -0.167897 2 6 0 1.707790 -1.556583 0.040198 3 6 0 0.634575 -0.675182 0.248725 4 6 0 0.866906 0.714733 0.234610 5 6 0 2.160224 1.206977 0.022126 6 6 0 3.223658 0.322853 -0.173331 7 1 0 -0.975622 -1.128293 1.585959 8 1 0 3.824218 -1.746094 -0.326336 9 1 0 1.538525 -2.631625 0.046009 10 6 0 -0.731764 -1.191346 0.503052 11 6 0 -0.303378 1.643696 0.392683 12 1 0 2.338169 2.281670 0.005466 13 1 0 4.228982 0.707825 -0.334702 14 1 0 -0.079279 2.688691 0.097758 15 16 0 -2.009268 -0.270440 -0.454145 16 8 0 -1.325226 1.264105 -0.536889 17 8 0 -3.163225 -0.250483 0.446029 18 1 0 -0.713467 1.639313 1.420609 19 1 0 -0.837463 -2.263450 0.254964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427218 1.404329 0.000000 4 C 2.798615 2.429765 1.409270 0.000000 5 C 2.421101 2.800407 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806699 2.423688 1.396700 7 H 4.341270 3.126261 2.141550 2.935609 4.211008 8 H 1.089320 2.156277 3.413410 3.887933 3.407481 9 H 2.155042 1.088302 2.164691 3.418297 3.888694 10 C 3.789012 2.509792 1.482562 2.502189 3.787722 11 C 4.300114 3.796159 2.505529 1.502506 2.529303 12 H 3.407773 3.889828 3.421167 2.161576 1.089453 13 H 2.160490 3.409472 3.895235 3.409943 2.157832 14 H 4.853569 4.606438 3.442095 2.193286 2.686367 15 S 5.073872 3.964222 2.765456 3.117263 4.449074 16 O 4.918446 4.181924 2.866852 2.387983 3.530456 17 O 6.241149 5.059385 3.826562 4.149494 5.535611 18 H 4.852817 4.240491 2.923597 2.181518 3.225023 19 H 4.039826 2.650302 2.165532 3.431453 4.591754 6 7 8 9 10 6 C 0.000000 7 H 4.778586 0.000000 8 H 2.159774 5.203557 0.000000 9 H 3.408332 3.309439 2.479355 0.000000 10 C 4.289017 1.111814 4.663968 2.727179 0.000000 11 C 3.808541 3.091883 5.389314 4.668100 2.869348 12 H 2.157086 5.010691 4.305962 4.978106 4.661966 13 H 1.088539 5.843643 2.487091 4.305279 5.377516 14 H 4.071863 4.193750 5.923213 5.561090 3.955337 15 S 5.273933 2.442614 6.018592 4.290942 1.842908 16 O 4.659450 3.217495 5.968450 4.870067 2.731833 17 O 6.442406 2.618320 7.187333 5.285480 2.607772 18 H 4.446872 2.784907 5.924811 5.020150 2.975715 19 H 4.833748 1.754770 4.726186 2.413407 1.105498 11 12 13 14 15 11 C 0.000000 12 H 2.744945 0.000000 13 H 4.684787 2.483520 0.000000 14 H 1.108700 2.453210 4.761508 0.000000 15 S 2.700202 5.062086 6.315618 3.575739 0.000000 16 O 1.432607 3.840579 5.585655 1.996147 1.682138 17 O 3.430667 6.072168 7.494839 4.274430 1.463669 18 H 1.106718 3.424579 5.326968 1.803698 2.973375 19 H 3.945884 5.550226 5.902969 5.012311 2.418274 16 17 18 19 16 O 0.000000 17 O 2.576498 0.000000 18 H 2.084904 3.243831 0.000000 19 H 3.648094 3.081836 4.075005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163352 0.6910637 0.5688049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635656634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788310436528E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021389 0.000027255 0.000077539 2 6 0.000056332 0.000018544 -0.000064690 3 6 0.000000935 -0.000018783 -0.000105125 4 6 0.000011365 -0.000012282 -0.000048142 5 6 -0.000018141 -0.000009527 0.000095627 6 6 0.000022542 0.000023359 0.000158543 7 1 0.000011199 -0.000023945 -0.000056418 8 1 -0.000000045 0.000004598 0.000010728 9 1 0.000008090 0.000006717 -0.000011038 10 6 -0.000018516 -0.000093687 -0.000172485 11 6 -0.000019978 -0.000025211 -0.000117261 12 1 -0.000005429 -0.000005275 0.000013408 13 1 -0.000013946 -0.000003066 0.000025618 14 1 -0.000001698 -0.000004039 -0.000012082 15 16 -0.000304081 0.000007892 0.000177632 16 8 0.000002393 -0.000091226 -0.000181487 17 8 0.000246884 0.000158768 0.000246643 18 1 -0.000003956 0.000001172 -0.000013538 19 1 0.000004661 0.000038735 -0.000023472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304081 RMS 0.000087705 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.073029018 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 13.98957 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998210 -1.055848 -0.162433 2 6 0 1.710153 -1.556290 0.035820 3 6 0 0.634606 -0.676634 0.240778 4 6 0 0.865799 0.713410 0.231364 5 6 0 2.160198 1.207331 0.028813 6 6 0 3.225814 0.324926 -0.161848 7 1 0 -0.972864 -1.147622 1.573788 8 1 0 3.829016 -1.743065 -0.317661 9 1 0 1.541878 -2.631512 0.037190 10 6 0 -0.731209 -1.197323 0.489488 11 6 0 -0.305098 1.642395 0.384275 12 1 0 2.337204 2.282243 0.016401 13 1 0 4.231897 0.711267 -0.314923 14 1 0 -0.080377 2.686661 0.087238 15 16 0 -2.015414 -0.270149 -0.452234 16 8 0 -1.324490 1.260019 -0.546932 17 8 0 -3.156442 -0.241859 0.464433 18 1 0 -0.717675 1.640625 1.411248 19 1 0 -0.834714 -2.266711 0.228741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807061 2.423882 1.396613 7 H 4.335011 3.119445 2.140726 2.940447 4.212936 8 H 1.089312 2.156250 3.413705 3.887975 3.407320 9 H 2.154872 1.088312 2.164750 3.418083 3.888329 10 C 3.788613 2.508969 1.482709 2.503590 3.788775 11 C 4.300145 3.796609 2.506298 1.502463 2.528500 12 H 3.407603 3.889460 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895584 3.410139 2.157817 14 H 4.852464 4.605569 3.441878 2.193112 2.685518 15 S 5.083084 3.971424 2.769134 3.120270 4.455343 16 O 4.919026 4.180939 2.865165 2.387864 3.532323 17 O 6.239815 5.059169 3.822447 4.140687 5.527800 18 H 4.853374 4.243397 2.927175 2.181569 3.221959 19 H 4.038628 2.649201 2.165039 3.431162 4.591126 6 7 8 9 10 6 C 0.000000 7 H 4.775954 0.000000 8 H 2.159796 5.195208 0.000000 9 H 3.408194 3.299545 2.479165 0.000000 10 C 4.289466 1.112014 4.663151 2.725509 0.000000 11 C 3.808059 3.105648 5.389337 4.668841 2.873437 12 H 2.156962 5.014577 4.305833 4.977747 4.663298 13 H 1.088528 5.840569 2.487180 4.305155 5.377938 14 H 4.070716 4.208098 5.921973 5.560322 3.958625 15 S 5.282889 2.441646 6.028678 4.297662 1.842735 16 O 4.661325 3.227666 5.969062 4.868396 2.732156 17 O 6.437909 2.611338 7.187623 5.288402 2.606778 18 H 4.444862 2.804614 5.925444 5.024418 2.983919 19 H 4.832912 1.755163 4.724737 2.412045 1.105574 11 12 13 14 15 11 C 0.000000 12 H 2.743446 0.000000 13 H 4.684037 2.483466 0.000000 14 H 1.108702 2.452197 4.760213 0.000000 15 S 2.698658 5.067505 6.325420 3.574650 0.000000 16 O 1.432662 3.843214 5.588237 1.996320 1.681594 17 O 3.418627 6.062341 7.490221 4.263881 1.463907 18 H 1.106751 3.419000 5.323687 1.803703 2.967785 19 H 3.947885 5.549697 5.902074 5.012478 2.417445 16 17 18 19 16 O 0.000000 17 O 2.575762 0.000000 18 H 2.085079 3.223010 0.000000 19 H 3.644088 3.089660 4.084029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186542 0.6905489 0.5684772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667587393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788712107218E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012422 0.000021712 0.000066689 2 6 0.000050152 0.000018021 -0.000052398 3 6 -0.000000021 -0.000016123 -0.000086632 4 6 0.000013289 -0.000009180 -0.000041910 5 6 -0.000019458 -0.000011213 0.000078343 6 6 0.000015310 0.000018182 0.000131815 7 1 0.000010967 -0.000020201 -0.000056819 8 1 -0.000001280 0.000003969 0.000009321 9 1 0.000007365 0.000006518 -0.000008994 10 6 -0.000020381 -0.000081141 -0.000143150 11 6 -0.000015430 -0.000020927 -0.000098561 12 1 -0.000005340 -0.000005301 0.000010980 13 1 -0.000014709 -0.000003735 0.000021611 14 1 -0.000001429 -0.000003794 -0.000010298 15 16 -0.000260626 0.000007532 0.000170798 16 8 -0.000003710 -0.000076411 -0.000147024 17 8 0.000231609 0.000128887 0.000185839 18 1 -0.000002898 0.000001228 -0.000011603 19 1 0.000004165 0.000041980 -0.000018007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260626 RMS 0.000074880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089516925 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 14.25881 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766022 -1.139738 -0.433572 2 6 0 1.614172 -1.555141 0.141626 3 6 0 0.632071 -0.606604 0.667604 4 6 0 0.934324 0.819756 0.535307 5 6 0 2.180887 1.198888 -0.125859 6 6 0 3.058562 0.273201 -0.575724 7 1 0 -1.201651 -0.464709 1.803727 8 1 0 3.505652 -1.848109 -0.807057 9 1 0 1.384906 -2.614259 0.252904 10 6 0 -0.573403 -1.047303 1.138028 11 6 0 0.021196 1.772348 0.884804 12 1 0 2.378179 2.266444 -0.230891 13 1 0 3.995426 0.552714 -1.052534 14 1 0 0.134974 2.813627 0.608020 15 16 0 -1.942688 -0.165576 -0.591592 16 8 0 -1.424341 1.184631 -0.548298 17 8 0 -3.208581 -0.653003 -0.150246 18 1 0 -0.820882 1.595866 1.543943 19 1 0 -0.834465 -2.097581 1.157234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352838 0.000000 3 C 2.459790 1.463181 0.000000 4 C 2.851922 2.501463 1.464023 0.000000 5 C 2.430276 2.824428 2.507632 1.461096 0.000000 6 C 1.449891 2.437968 2.864923 2.458759 1.352622 7 H 4.604736 3.446807 2.161815 2.796628 4.234669 8 H 1.090108 2.136242 3.460265 3.940961 3.391640 9 H 2.133762 1.089346 2.183899 3.474944 3.913711 10 C 3.691914 2.456868 1.366997 2.474353 3.772121 11 C 4.213362 3.763252 2.465716 1.365057 2.452460 12 H 3.434178 3.914970 3.480028 2.182815 1.090703 13 H 2.181500 3.396976 3.951589 3.458742 2.137480 14 H 4.861730 4.635912 3.456680 2.149364 2.707715 15 S 4.811019 3.888412 2.899907 3.243143 4.368356 16 O 4.793224 4.149086 2.985929 2.621189 3.629921 17 O 6.001088 4.915077 3.927039 4.450018 5.698812 18 H 4.925441 4.221946 2.780273 2.168050 3.457810 19 H 4.051127 2.705831 2.147900 3.467890 4.648159 6 7 8 9 10 6 C 0.000000 7 H 4.935150 0.000000 8 H 2.180221 5.557760 0.000000 9 H 3.438775 3.703497 2.491599 0.000000 10 C 4.227510 1.085020 4.589481 2.659656 0.000000 11 C 3.688654 2.710018 5.302031 4.636951 2.892767 12 H 2.134209 4.941057 4.304964 5.004189 4.643996 13 H 1.087746 6.016892 2.462537 4.306820 5.313456 14 H 4.049985 3.736812 5.924162 5.581252 3.960995 15 S 5.020485 2.525108 5.706291 4.216882 2.375704 16 O 4.574699 2.881308 5.793903 4.792218 2.923922 17 O 6.349485 2.807353 6.851321 5.010905 2.959609 18 H 4.614381 2.111502 6.008916 4.925184 2.685583 19 H 4.876413 1.794171 4.770461 2.451607 1.082407 11 12 13 14 15 11 C 0.000000 12 H 2.654105 0.000000 13 H 4.586424 2.495487 0.000000 14 H 1.083428 2.456654 4.772028 0.000000 15 S 3.129238 4.971390 5.999133 3.825101 0.000000 16 O 2.118672 3.966134 5.479731 2.534198 1.446934 17 O 4.169546 6.304090 7.359727 4.875638 1.426484 18 H 1.083838 3.719368 5.570160 1.809020 2.986911 19 H 3.972747 5.593986 5.935907 5.036011 2.831817 16 17 18 19 16 O 0.000000 17 O 2.592075 0.000000 18 H 2.216020 3.691719 0.000000 19 H 3.745625 3.071275 3.713661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974297 0.6881382 0.5904733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9590324219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= -0.008549 0.007190 0.006247 Rot= 0.999979 0.005717 -0.002457 0.001787 Ang= 0.74 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) = -0.387237861901E-02 A.U. after 19 cycles NFock= 18 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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078132 0.000009619 -0.000122594 2 6 -0.000055856 -0.000053502 -0.000017940 3 6 0.000387819 0.000072285 0.000136200 4 6 0.000484167 -0.000076720 0.000203236 5 6 0.000125731 0.000080783 0.000059635 6 6 0.000089380 -0.000129722 -0.000125616 7 1 0.000081261 -0.000061400 -0.000019428 8 1 -0.000001542 -0.000001465 -0.000016179 9 1 -0.000000022 -0.000007184 -0.000017634 10 6 0.000570233 -0.000327556 0.001385442 11 6 0.000917059 0.000629190 0.001409227 12 1 0.000023010 0.000002220 -0.000010762 13 1 -0.000000806 -0.000012154 -0.000024734 14 1 0.000207117 0.000048048 0.000266211 15 16 -0.001738185 0.000014854 -0.001570954 16 8 -0.001260277 0.000175192 -0.001512152 17 8 -0.000159746 -0.000419913 -0.000114446 18 1 0.000164393 0.000092213 -0.000066757 19 1 0.000088133 -0.000034789 0.000159246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738185 RMS 0.000528779 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 = 0.000003035 at pt 19 Maximum DWI gradient std dev = 0.073495307 at pt 26 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.26916 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765869 -1.140837 -0.434659 2 6 0 1.615008 -1.555864 0.140534 3 6 0 0.632842 -0.607416 0.670676 4 6 0 0.936545 0.822324 0.538761 5 6 0 2.183939 1.199164 -0.125942 6 6 0 3.059182 0.273257 -0.576945 7 1 0 -1.201293 -0.462274 1.803230 8 1 0 3.505427 -1.848617 -0.809264 9 1 0 1.384874 -2.614945 0.251035 10 6 0 -0.563126 -1.050562 1.152861 11 6 0 0.036402 1.777465 0.900049 12 1 0 2.381374 2.266681 -0.231557 13 1 0 3.995568 0.551259 -1.055732 14 1 0 0.157469 2.820883 0.635656 15 16 0 -1.949499 -0.164004 -0.598185 16 8 0 -1.436229 1.183138 -0.560909 17 8 0 -3.209996 -0.656727 -0.151282 18 1 0 -0.819705 1.598998 1.539452 19 1 0 -0.825263 -2.100355 1.173905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351878 0.000000 3 C 2.460916 1.464669 0.000000 4 C 2.854466 2.504930 1.467581 0.000000 5 C 2.430958 2.825752 2.510823 1.462816 0.000000 6 C 1.451186 2.438463 2.866927 2.460053 1.351576 7 H 4.605103 3.448485 2.160509 2.796324 4.235785 8 H 1.090058 2.135768 3.461582 3.943381 3.391494 9 H 2.133147 1.089415 2.184450 3.478305 3.915105 10 C 3.689252 2.454466 1.363533 2.476658 3.773986 11 C 4.212829 3.765627 2.469010 1.361279 2.449287 12 H 3.435152 3.916328 3.483077 2.183366 1.090747 13 H 2.181990 3.396776 3.953598 3.460276 2.136889 14 H 4.862567 4.639556 3.461277 2.147227 2.704918 15 S 4.818262 3.897268 2.911205 3.254957 4.377962 16 O 4.803585 4.159832 3.000657 2.639985 3.646240 17 O 6.002136 4.916734 3.930070 4.456182 5.704341 18 H 4.925460 4.223500 2.780814 2.165414 3.457641 19 H 4.050232 2.705411 2.146666 3.471229 4.650992 6 7 8 9 10 6 C 0.000000 7 H 4.935371 0.000000 8 H 2.180702 5.558803 0.000000 9 H 3.439560 3.705612 2.491634 0.000000 10 C 4.226801 1.084583 4.586933 2.656179 0.000000 11 C 3.685289 2.713679 5.301355 4.640351 2.901910 12 H 2.133648 4.941969 4.304988 5.005615 4.646590 13 H 1.087815 6.017332 2.461786 4.306764 5.312759 14 H 4.047312 3.740132 5.924597 5.585936 3.971756 15 S 5.027777 2.532898 5.713029 4.224492 2.402953 16 O 4.586596 2.889936 5.802860 4.800345 2.947666 17 O 6.352059 2.809416 6.852040 5.010918 2.976880 18 H 4.613295 2.112825 6.009100 4.927220 2.689880 19 H 4.877338 1.794647 4.769822 2.449733 1.082231 11 12 13 14 15 11 C 0.000000 12 H 2.649295 0.000000 13 H 4.582975 2.495508 0.000000 14 H 1.083182 2.450500 4.768961 0.000000 15 S 3.155600 4.979871 6.005396 3.856324 0.000000 16 O 2.157838 3.982039 5.490769 2.579506 1.442092 17 O 4.191621 6.310006 7.361890 4.904372 1.425255 18 H 1.083330 3.718761 5.569524 1.806854 2.992341 19 H 3.981828 5.597218 5.936560 5.047183 2.855463 16 17 18 19 16 O 0.000000 17 O 2.588271 0.000000 18 H 2.228129 3.695994 0.000000 19 H 3.763534 3.086606 3.717374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829615 0.6852439 0.5889258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5764090523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000381 0.000091 0.000338 Rot= 1.000000 -0.000050 -0.000036 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) = -0.422991777310E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042881 -0.000073819 -0.000188084 2 6 0.000021916 -0.000080548 -0.000085848 3 6 0.000353502 0.000025162 0.000338804 4 6 0.000533693 0.000120327 0.000422783 5 6 0.000332508 0.000067051 0.000062391 6 6 0.000119314 -0.000100088 -0.000188350 7 1 0.000065839 -0.000028404 -0.000000981 8 1 -0.000004326 -0.000005100 -0.000028280 9 1 -0.000000661 -0.000007786 -0.000023200 10 6 0.001164937 -0.000417014 0.002063799 11 6 0.001749666 0.000802558 0.002083321 12 1 0.000038579 0.000001843 -0.000009352 13 1 -0.000001026 -0.000018460 -0.000038913 14 1 0.000285535 0.000048046 0.000369146 15 16 -0.002645819 0.000337962 -0.002447107 16 8 -0.002053445 -0.000005295 -0.002301804 17 8 -0.000258119 -0.000715331 -0.000191632 18 1 0.000129452 0.000087142 -0.000061892 19 1 0.000125573 -0.000038245 0.000225198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645819 RMS 0.000820240 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 = 0.000002061 at pt 14 Maximum DWI gradient std dev = 0.038821989 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53830 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765750 -1.141895 -0.435963 2 6 0 1.615811 -1.556448 0.139555 3 6 0 0.634033 -0.607941 0.673821 4 6 0 0.939232 0.824647 0.542382 5 6 0 2.187171 1.199357 -0.125717 6 6 0 3.059923 0.273116 -0.578281 7 1 0 -1.199904 -0.460005 1.804107 8 1 0 3.504938 -1.849267 -0.811927 9 1 0 1.384707 -2.615471 0.249155 10 6 0 -0.553007 -1.053307 1.167742 11 6 0 0.051107 1.782290 0.915049 12 1 0 2.384884 2.266801 -0.231928 13 1 0 3.995663 0.549725 -1.059273 14 1 0 0.180462 2.827770 0.663945 15 16 0 -1.956644 -0.162508 -0.604967 16 8 0 -1.447903 1.182133 -0.573467 17 8 0 -3.211556 -0.660907 -0.152341 18 1 0 -0.817448 1.602492 1.536356 19 1 0 -0.815389 -2.102812 1.191630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461900 1.465945 0.000000 4 C 2.856679 2.507916 1.470623 0.000000 5 C 2.431558 2.826886 2.513529 1.464279 0.000000 6 C 1.452257 2.438863 2.868618 2.461179 1.350716 7 H 4.605357 3.449808 2.159342 2.796102 4.236742 8 H 1.090010 2.135383 3.462721 3.945480 3.391387 9 H 2.132626 1.089473 2.184956 3.481212 3.916298 10 C 3.686986 2.452364 1.360651 2.478823 3.775726 11 C 4.212527 3.767873 2.472084 1.358208 2.446584 12 H 3.435971 3.917487 3.485685 2.183867 1.090783 13 H 2.182380 3.396594 3.955296 3.461596 2.136397 14 H 4.863307 4.642906 3.465535 2.145463 2.702253 15 S 4.825843 3.906381 2.923236 3.267565 4.388115 16 O 4.814030 4.170680 3.015717 2.659197 3.662586 17 O 6.003330 4.918401 3.933688 4.463020 5.710301 18 H 4.925547 4.225009 2.781506 2.163089 3.457273 19 H 4.049318 2.704831 2.145597 3.474224 4.653503 6 7 8 9 10 6 C 0.000000 7 H 4.935522 0.000000 8 H 2.181087 5.559607 0.000000 9 H 3.440194 3.707308 2.491655 0.000000 10 C 4.226258 1.084180 4.584709 2.653091 0.000000 11 C 3.682474 2.717230 5.300906 4.643512 2.910227 12 H 2.133171 4.942835 4.304990 5.006833 4.649021 13 H 1.087876 6.017676 2.461129 4.306686 5.312222 14 H 4.044833 3.743640 5.924948 5.590271 3.981777 15 S 5.035516 2.542596 5.719866 4.232160 2.430270 16 O 4.598568 2.900169 5.811788 4.808553 2.971504 17 O 6.354941 2.813324 6.852631 5.010704 2.994074 18 H 4.612259 2.114676 6.009334 4.929258 2.694267 19 H 4.878080 1.794936 4.769042 2.447755 1.082070 11 12 13 14 15 11 C 0.000000 12 H 2.645150 0.000000 13 H 4.580031 2.495488 0.000000 14 H 1.082965 2.444739 4.765997 0.000000 15 S 3.181784 4.988944 6.011957 3.888331 0.000000 16 O 2.196110 3.997925 5.501669 2.625049 1.438008 17 O 4.213490 6.316482 7.364249 4.933860 1.424105 18 H 1.082930 3.717938 5.568810 1.805057 2.999709 19 H 3.990154 5.600159 5.937065 5.057747 2.880104 16 17 18 19 16 O 0.000000 17 O 2.585462 0.000000 18 H 2.241769 3.702219 0.000000 19 H 3.782393 3.102734 3.721305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685375 0.6822450 0.5873289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1865839797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.470683674672E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030391 -0.000112667 -0.000254845 2 6 0.000058221 -0.000075451 -0.000107597 3 6 0.000396848 0.000033764 0.000456986 4 6 0.000627097 0.000191394 0.000556443 5 6 0.000471283 0.000047956 0.000109576 6 6 0.000154068 -0.000113599 -0.000238596 7 1 0.000072302 -0.000012324 0.000022809 8 1 -0.000009176 -0.000008886 -0.000040780 9 1 -0.000003141 -0.000006199 -0.000027311 10 6 0.001457168 -0.000391262 0.002445320 11 6 0.002116178 0.000856182 0.002420631 12 1 0.000051330 0.000000174 -0.000003864 13 1 -0.000001304 -0.000022812 -0.000050484 14 1 0.000329351 0.000044270 0.000427549 15 16 -0.003258913 0.000468085 -0.002991134 16 8 -0.002433619 0.000011179 -0.002718933 17 8 -0.000338862 -0.000963814 -0.000237083 18 1 0.000128628 0.000088718 -0.000041816 19 1 0.000152149 -0.000034708 0.000273131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258913 RMS 0.000986729 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021712206 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80748 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765639 -1.142935 -0.437539 2 6 0 1.616588 -1.556886 0.138680 3 6 0 0.635656 -0.608179 0.677097 4 6 0 0.942405 0.826746 0.546185 5 6 0 2.190655 1.199450 -0.125134 6 6 0 3.060809 0.272771 -0.579738 7 1 0 -1.197452 -0.457628 1.806351 8 1 0 3.504117 -1.850089 -0.815171 9 1 0 1.384374 -2.615822 0.247249 10 6 0 -0.543031 -1.055409 1.182679 11 6 0 0.065270 1.786732 0.929761 12 1 0 2.388834 2.266787 -0.231825 13 1 0 3.995751 0.548089 -1.063140 14 1 0 0.203472 2.834102 0.692410 15 16 0 -1.964141 -0.161049 -0.611942 16 8 0 -1.459376 1.181604 -0.585937 17 8 0 -3.213236 -0.665627 -0.153448 18 1 0 -0.814064 1.606145 1.534845 19 1 0 -0.805007 -2.104766 1.210377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350445 0.000000 3 C 2.462763 1.467026 0.000000 4 C 2.858590 2.510436 1.473175 0.000000 5 C 2.432071 2.827816 2.515774 1.465505 0.000000 6 C 1.453124 2.439169 2.870030 2.462159 1.350025 7 H 4.605516 3.450843 2.158279 2.795822 4.237430 8 H 1.089964 2.135080 3.463707 3.947290 3.391315 9 H 2.132187 1.089520 2.185401 3.483673 3.917277 10 C 3.685114 2.450585 1.358283 2.480757 3.777275 11 C 4.212416 3.769904 2.474829 1.355754 2.444374 12 H 3.436642 3.918433 3.487865 2.184302 1.090810 13 H 2.182685 3.396426 3.956718 3.462730 2.136000 14 H 4.863981 4.645890 3.469340 2.144034 2.699882 15 S 4.833770 3.915790 2.936067 3.281007 4.398894 16 O 4.824547 4.181621 3.031128 2.678839 3.679047 17 O 6.004621 4.920049 3.937903 4.470573 5.716761 18 H 4.925648 4.226359 2.782203 2.161040 3.456771 19 H 4.048488 2.704224 2.144684 3.476832 4.655687 6 7 8 9 10 6 C 0.000000 7 H 4.935554 0.000000 8 H 2.181395 5.560222 0.000000 9 H 3.440685 3.708696 2.491665 0.000000 10 C 4.225854 1.083779 4.582829 2.650435 0.000000 11 C 3.680206 2.720300 5.300652 4.646325 2.917493 12 H 2.132767 4.943485 4.304976 5.007827 4.651198 13 H 1.087931 6.017874 2.460579 4.306593 5.311822 14 H 4.042667 3.746857 5.925260 5.594137 3.990730 15 S 5.043744 2.554194 5.726779 4.239890 2.457661 16 O 4.610650 2.911825 5.820650 4.816799 2.995316 17 O 6.358141 2.819124 6.853004 5.010173 3.011173 18 H 4.611289 2.116568 6.009560 4.931130 2.698398 19 H 4.878702 1.795066 4.768255 2.445850 1.081919 11 12 13 14 15 11 C 0.000000 12 H 2.641719 0.000000 13 H 4.577616 2.495434 0.000000 14 H 1.082783 2.439644 4.763317 0.000000 15 S 3.207680 4.998727 6.018867 3.920563 0.000000 16 O 2.233398 4.013943 5.512483 2.670203 1.434636 17 O 4.235093 6.323638 7.366827 4.963615 1.423044 18 H 1.082575 3.717005 5.568063 1.803595 3.009045 19 H 3.997485 5.602771 5.937491 5.067320 2.905593 16 17 18 19 16 O 0.000000 17 O 2.583667 0.000000 18 H 2.257073 3.710433 0.000000 19 H 3.801995 3.119408 3.725080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542243 0.6791386 0.5856856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7910857050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524282935658E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016278 -0.000134915 -0.000314584 2 6 0.000077502 -0.000057354 -0.000108725 3 6 0.000441935 0.000056911 0.000535893 4 6 0.000703401 0.000221087 0.000642648 5 6 0.000570981 0.000025145 0.000166717 6 6 0.000182376 -0.000132366 -0.000271205 7 1 0.000079429 0.000001543 0.000045935 8 1 -0.000015023 -0.000012135 -0.000052012 9 1 -0.000005906 -0.000003607 -0.000028642 10 6 0.001585976 -0.000300416 0.002596300 11 6 0.002242357 0.000823755 0.002521999 12 1 0.000061475 -0.000001780 0.000004171 13 1 -0.000001267 -0.000025634 -0.000057821 14 1 0.000341368 0.000033653 0.000445267 15 16 -0.003611583 0.000540191 -0.003266624 16 8 -0.002579395 0.000055741 -0.002875455 17 8 -0.000383167 -0.001149521 -0.000266658 18 1 0.000127582 0.000085419 -0.000015161 19 1 0.000165681 -0.000025717 0.000297959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611583 RMS 0.001063099 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015045215 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07668 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765493 -1.143975 -0.439405 2 6 0 1.617342 -1.557189 0.137908 3 6 0 0.637688 -0.608152 0.680556 4 6 0 0.946052 0.828673 0.550200 5 6 0 2.194428 1.199448 -0.124193 6 6 0 3.061836 0.272243 -0.581306 7 1 0 -1.194069 -0.454993 1.809764 8 1 0 3.502919 -1.851082 -0.819045 9 1 0 1.383876 -2.616004 0.245363 10 6 0 -0.533188 -1.056837 1.197591 11 6 0 0.078951 1.790776 0.944161 12 1 0 2.393284 2.266653 -0.231163 13 1 0 3.995861 0.546337 -1.067276 14 1 0 0.226115 2.839783 0.720561 15 16 0 -1.971967 -0.159592 -0.619075 16 8 0 -1.470712 1.181445 -0.598289 17 8 0 -3.214993 -0.670879 -0.154619 18 1 0 -0.809670 1.609796 1.534838 19 1 0 -0.794329 -2.106128 1.229819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463528 1.467944 0.000000 4 C 2.860249 2.512559 1.475312 0.000000 5 C 2.432510 2.828564 2.517633 1.466535 0.000000 6 C 1.453832 2.439396 2.871216 2.463019 1.349466 7 H 4.605604 3.451662 2.157291 2.795428 4.237839 8 H 1.089920 2.134839 3.464568 3.948859 3.391268 9 H 2.131817 1.089560 2.185786 3.485745 3.918066 10 C 3.683564 2.449094 1.356317 2.482421 3.778601 11 C 4.212425 3.771679 2.477202 1.353777 2.442600 12 H 3.437192 3.919192 3.489678 2.184673 1.090831 13 H 2.182929 3.396269 3.957914 3.463708 2.135678 14 H 4.864596 4.648480 3.472643 2.142871 2.697882 15 S 4.841984 3.925486 2.949669 3.295255 4.410300 16 O 4.835106 4.192634 3.046876 2.698930 3.695719 17 O 6.005924 4.921644 3.942664 4.478807 5.723712 18 H 4.925716 4.227481 2.782793 2.159218 3.456208 19 H 4.047762 2.703656 2.143897 3.479060 4.657558 6 7 8 9 10 6 C 0.000000 7 H 4.935465 0.000000 8 H 2.181647 5.560702 0.000000 9 H 3.441062 3.709868 2.491670 0.000000 10 C 4.225533 1.083391 4.581246 2.648183 0.000000 11 C 3.678396 2.722742 5.300527 4.648748 2.923669 12 H 2.132424 4.943869 4.304955 5.008625 4.653081 13 H 1.087978 6.017923 2.460127 4.306494 5.311504 14 H 4.040846 3.749511 5.925542 5.597485 3.998469 15 S 5.052433 2.567420 5.733716 4.247693 2.485037 16 O 4.622870 2.924582 5.829405 4.825043 3.018948 17 O 6.361613 2.826577 6.853079 5.009300 3.028120 18 H 4.610387 2.118183 6.009731 4.932725 2.702057 19 H 4.879224 1.795098 4.767519 2.444116 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638936 0.000000 13 H 4.575663 2.495361 0.000000 14 H 1.082622 2.435339 4.761013 0.000000 15 S 3.233250 5.009247 6.026125 3.952523 0.000000 16 O 2.269778 4.030251 5.523290 2.714529 1.431807 17 O 4.256422 6.331486 7.369597 4.993186 1.422057 18 H 1.082266 3.716064 5.567321 1.802433 3.020101 19 H 4.003758 5.605047 5.937855 5.075696 2.931593 16 17 18 19 16 O 0.000000 17 O 2.582724 0.000000 18 H 2.273915 3.720392 0.000000 19 H 3.821990 3.136275 3.728453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401052 0.6759383 0.5840035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3929068147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.579824738855E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001188 -0.000146789 -0.000365798 2 6 0.000085720 -0.000035697 -0.000097525 3 6 0.000483358 0.000084597 0.000588335 4 6 0.000762540 0.000226550 0.000694694 5 6 0.000641224 0.000003825 0.000223384 6 6 0.000203599 -0.000150652 -0.000289018 7 1 0.000085432 0.000013482 0.000064557 8 1 -0.000021223 -0.000014653 -0.000061735 9 1 -0.000008462 -0.000000855 -0.000027899 10 6 0.001606687 -0.000182674 0.002593826 11 6 0.002222562 0.000747274 0.002477826 12 1 0.000069585 -0.000003603 0.000013342 13 1 -0.000000849 -0.000027434 -0.000061474 14 1 0.000331691 0.000021979 0.000434270 15 16 -0.003773013 0.000574792 -0.003351613 16 8 -0.002585749 0.000103188 -0.002864371 17 8 -0.000396998 -0.001277862 -0.000286228 18 1 0.000126641 0.000078743 0.000011170 19 1 0.000168444 -0.000014212 0.000304256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773013 RMS 0.001080184 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011738783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.34588 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765273 -1.145031 -0.441582 2 6 0 1.618077 -1.557372 0.137247 3 6 0 0.640115 -0.607881 0.684245 4 6 0 0.950168 0.830467 0.554449 5 6 0 2.198522 1.199361 -0.122893 6 6 0 3.063001 0.271546 -0.582970 7 1 0 -1.189868 -0.451991 1.814174 8 1 0 3.501303 -1.852245 -0.823602 9 1 0 1.383219 -2.616030 0.243541 10 6 0 -0.523482 -1.057583 1.212401 11 6 0 0.092200 1.794430 0.958226 12 1 0 2.398290 2.266409 -0.229876 13 1 0 3.996021 0.544451 -1.071624 14 1 0 0.248092 2.844787 0.747978 15 16 0 -1.980096 -0.158119 -0.626332 16 8 0 -1.481977 1.181582 -0.610497 17 8 0 -3.216787 -0.676649 -0.155868 18 1 0 -0.804360 1.613327 1.536246 19 1 0 -0.783558 -2.106836 1.249636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464206 1.468724 0.000000 4 C 2.861691 2.514346 1.477100 0.000000 5 C 2.432888 2.829163 2.519172 1.467400 0.000000 6 C 1.454415 2.439561 2.872212 2.463773 1.349013 7 H 4.605636 3.452320 2.156358 2.794882 4.237969 8 H 1.089877 2.134647 3.465320 3.950222 3.391243 9 H 2.131504 1.089594 2.186112 3.487483 3.918699 10 C 3.682284 2.447861 1.354673 2.483804 3.779698 11 C 4.212507 3.773180 2.479189 1.352173 2.441213 12 H 3.437647 3.919797 3.491180 2.184983 1.090845 13 H 2.183127 3.396122 3.958920 3.464554 2.135416 14 H 4.865172 4.650683 3.475436 2.141926 2.696297 15 S 4.850429 3.935456 2.964019 3.310286 4.422336 16 O 4.845699 4.203728 3.062974 2.719506 3.712701 17 O 6.007167 4.923160 3.947937 4.487701 5.731149 18 H 4.925710 4.228325 2.783196 2.157583 3.455635 19 H 4.047159 2.703179 2.143217 3.480926 4.659139 6 7 8 9 10 6 C 0.000000 7 H 4.935251 0.000000 8 H 2.181857 5.561085 0.000000 9 H 3.441349 3.710894 2.491675 0.000000 10 C 4.225258 1.083025 4.579923 2.646310 0.000000 11 C 3.676972 2.724473 5.300485 4.650771 2.928763 12 H 2.132134 4.943958 4.304934 5.009262 4.654658 13 H 1.088019 6.017821 2.459758 4.306395 5.311233 14 H 4.039394 3.751433 5.925820 5.600312 4.004935 15 S 5.061553 2.582033 5.740620 4.255572 2.512310 16 O 4.635272 2.938183 5.838030 4.833279 3.042291 17 O 6.365314 2.835478 6.852782 5.008071 3.044858 18 H 4.609548 2.119292 6.009809 4.933969 2.705093 19 H 4.879668 1.795078 4.766882 2.442627 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636741 0.000000 13 H 4.574119 2.495280 0.000000 14 H 1.082476 2.431886 4.759145 0.000000 15 S 3.258479 5.020535 6.033728 3.983842 0.000000 16 O 2.305321 4.046998 5.534170 2.757688 1.429396 17 O 4.277479 6.340043 7.372536 5.022234 1.421131 18 H 1.082000 3.715194 5.566609 1.801531 3.032675 19 H 4.008959 5.606994 5.938177 5.082768 2.957779 16 17 18 19 16 O 0.000000 17 O 2.582494 0.000000 18 H 2.292177 3.731895 0.000000 19 H 3.842080 3.153011 3.731245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262331 0.6726561 0.5822869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9941114640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.634796497900E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021854 -0.000152381 -0.000407232 2 6 0.000087411 -0.000015529 -0.000079750 3 6 0.000516622 0.000110221 0.000622407 4 6 0.000803804 0.000219973 0.000722414 5 6 0.000689059 -0.000014025 0.000273520 6 6 0.000217649 -0.000165209 -0.000294724 7 1 0.000089148 0.000023645 0.000077797 8 1 -0.000027324 -0.000016360 -0.000069763 9 1 -0.000010562 0.000001626 -0.000025733 10 6 0.001559755 -0.000062350 0.002492418 11 6 0.002121444 0.000653797 0.002347226 12 1 0.000075937 -0.000005148 0.000022518 13 1 -0.000000117 -0.000028500 -0.000062185 14 1 0.000308835 0.000012117 0.000404671 15 16 -0.003795006 0.000583949 -0.003305930 16 8 -0.002514516 0.000142213 -0.002749481 17 8 -0.000387785 -0.001355687 -0.000298922 18 1 0.000124424 0.000070023 0.000034166 19 1 0.000163075 -0.000002374 0.000296581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795006 RMS 0.001059331 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= -0.0000078786 Current lowest Hessian eigenvalue = 0.0000446085 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009880130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.61508 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764948 -1.146113 -0.444080 2 6 0 1.618797 -1.557451 0.136702 3 6 0 0.642926 -0.607387 0.688200 4 6 0 0.954752 0.832162 0.558951 5 6 0 2.202963 1.199199 -0.121233 6 6 0 3.064299 0.270692 -0.584719 7 1 0 -1.184953 -0.448562 1.819424 8 1 0 3.499230 -1.853571 -0.828882 9 1 0 1.382411 -2.615915 0.241818 10 6 0 -0.513924 -1.057661 1.227034 11 6 0 0.105067 1.797727 0.971929 12 1 0 2.403899 2.266067 -0.227918 13 1 0 3.996255 0.542419 -1.076131 14 1 0 0.269204 2.849141 0.774328 15 16 0 -1.988499 -0.156622 -0.633682 16 8 0 -1.493240 1.181961 -0.622532 17 8 0 -3.218586 -0.682916 -0.157207 18 1 0 -0.798221 1.616671 1.538962 19 1 0 -0.772881 -2.106863 1.269521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464804 1.469386 0.000000 4 C 2.862945 2.515850 1.478595 0.000000 5 C 2.433218 2.829647 2.520446 1.468127 0.000000 6 C 1.454897 2.439678 2.873045 2.464430 1.348646 7 H 4.605621 3.452854 2.155467 2.794170 4.237834 8 H 1.089835 2.134495 3.465975 3.951406 3.391236 9 H 2.131240 1.089622 2.186385 3.488940 3.919211 10 C 3.681229 2.446858 1.353289 2.484909 3.780571 11 C 4.212629 3.774414 2.480800 1.350863 2.440165 12 H 3.438030 3.920283 3.492425 2.185239 1.090854 13 H 2.183288 3.395986 3.959764 3.465283 2.135203 14 H 4.865728 4.652529 3.477740 2.141161 2.695136 15 S 4.859043 3.945680 2.979087 3.326078 4.434998 16 O 4.856330 4.214924 3.079447 2.740607 3.730082 17 O 6.008287 4.924577 3.953693 4.497231 5.739062 18 H 4.925607 4.228872 2.783368 2.156105 3.455088 19 H 4.046690 2.702824 2.142632 3.482455 4.660460 6 7 8 9 10 6 C 0.000000 7 H 4.934913 0.000000 8 H 2.182034 5.561398 0.000000 9 H 3.441571 3.711821 2.491685 0.000000 10 C 4.225002 1.082685 4.578828 2.644786 0.000000 11 C 3.675873 2.725474 5.300494 4.652409 2.932826 12 H 2.131890 4.943751 4.304919 5.009774 4.655936 13 H 1.088055 6.017574 2.459458 4.306303 5.310983 14 H 4.038312 3.752552 5.926116 5.602646 4.010154 15 S 5.071071 2.597815 5.747426 4.263526 2.539391 16 O 4.647903 2.952422 5.846520 4.841522 3.065267 17 O 6.369205 2.845638 6.852053 5.006483 3.061332 18 H 4.608767 2.119766 6.009771 4.934828 2.707429 19 H 4.880053 1.795037 4.766381 2.441432 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635072 0.000000 13 H 4.572931 2.495201 0.000000 14 H 1.082340 2.429278 4.757739 0.000000 15 S 3.283365 5.032616 6.041664 4.014266 0.000000 16 O 2.340098 4.064320 5.545208 2.799450 1.427309 17 O 4.298279 6.349317 7.375622 5.050531 1.420256 18 H 1.081774 3.714451 5.565944 1.800845 3.046591 19 H 4.013125 5.608633 5.938471 5.088530 2.983848 16 17 18 19 16 O 0.000000 17 O 2.582849 0.000000 18 H 2.311727 3.744764 0.000000 19 H 3.862013 3.169329 3.733356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126395 0.6693041 0.5805381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5961434730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.687675077921E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044111 -0.000153936 -0.000438166 2 6 0.000085379 0.000001117 -0.000059142 3 6 0.000540068 0.000130933 0.000642056 4 6 0.000828174 0.000207867 0.000732279 5 6 0.000719058 -0.000028078 0.000314497 6 6 0.000225172 -0.000175146 -0.000291016 7 1 0.000090415 0.000031867 0.000086031 8 1 -0.000032981 -0.000017259 -0.000075931 9 1 -0.000012132 0.000003670 -0.000022712 10 6 0.001472420 0.000046014 0.002331643 11 6 0.001979642 0.000560503 0.002169790 12 1 0.000080670 -0.000006431 0.000030903 13 1 0.000000771 -0.000029009 -0.000060744 14 1 0.000279568 0.000005344 0.000364905 15 16 -0.003717988 0.000573349 -0.003175179 16 8 -0.002404084 0.000171056 -0.002574596 17 8 -0.000362995 -0.001390868 -0.000306310 18 1 0.000120731 0.000060732 0.000052398 19 1 0.000152222 0.000008274 0.000279294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717988 RMS 0.001015208 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008539780 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88429 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764488 -1.147229 -0.446904 2 6 0 1.619501 -1.557442 0.136280 3 6 0 0.646108 -0.606690 0.692443 4 6 0 0.959793 0.833786 0.563716 5 6 0 2.207765 1.198972 -0.119217 6 6 0 3.065723 0.269691 -0.586535 7 1 0 -1.179421 -0.444687 1.825375 8 1 0 3.496675 -1.855052 -0.834903 9 1 0 1.381461 -2.615675 0.240227 10 6 0 -0.504531 -1.057104 1.241419 11 6 0 0.117603 1.800714 0.985244 12 1 0 2.410144 2.265634 -0.225261 13 1 0 3.996580 0.540228 -1.080751 14 1 0 0.289349 2.852919 0.799370 15 16 0 -1.997139 -0.155109 -0.641095 16 8 0 -1.504573 1.182545 -0.634367 17 8 0 -3.220362 -0.689651 -0.158645 18 1 0 -0.791338 1.619811 1.542852 19 1 0 -0.762453 -2.106213 1.289196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465325 1.469945 0.000000 4 C 2.864035 2.517119 1.479845 0.000000 5 C 2.433511 2.830044 2.521503 1.468739 0.000000 6 C 1.455301 2.439761 2.873737 2.465000 1.348347 7 H 4.605566 3.453293 2.154609 2.793298 4.237462 8 H 1.089795 2.134373 3.466543 3.952437 3.391247 9 H 2.131020 1.089645 2.186610 3.490162 3.919631 10 C 3.680360 2.446055 1.352116 2.485757 3.781238 11 C 4.212769 3.775400 2.482065 1.349785 2.439407 12 H 3.438360 3.920680 3.493458 2.185449 1.090858 13 H 2.183420 3.395863 3.960467 3.465909 2.135029 14 H 4.866282 4.654060 3.479599 2.140543 2.694376 15 S 4.867762 3.956126 2.994829 3.342594 4.448271 16 O 4.867019 4.226258 3.096323 2.762270 3.747946 17 O 6.009235 4.925882 3.959902 4.507368 5.747436 18 H 4.925398 4.229128 2.783300 2.154763 3.454591 19 H 4.046358 2.702605 2.142131 3.483683 4.661552 6 7 8 9 10 6 C 0.000000 7 H 4.934460 0.000000 8 H 2.182187 5.561662 0.000000 9 H 3.441746 3.712681 2.491703 0.000000 10 C 4.224751 1.082375 4.577935 2.643577 0.000000 11 C 3.675042 2.725787 5.300537 4.653695 2.935949 12 H 2.131687 4.943270 4.304911 5.010194 4.656937 13 H 1.088087 6.017193 2.459210 4.306223 5.310738 14 H 4.037580 3.752889 5.926447 5.604540 4.014216 15 S 5.080946 2.614573 5.754073 4.271540 2.566190 16 O 4.660815 2.967144 5.854886 4.849802 3.087828 17 O 6.373249 2.856883 6.850845 5.004542 3.077489 18 H 4.608040 2.119571 6.009613 4.935304 2.709057 19 H 4.880392 1.794998 4.766031 2.440544 1.081405 11 12 13 14 15 11 C 0.000000 12 H 2.633860 0.000000 13 H 4.572048 2.495129 0.000000 14 H 1.082211 2.427456 4.756780 0.000000 15 S 3.307923 5.045499 6.049914 4.043661 0.000000 16 O 2.374179 4.082334 5.556483 2.839702 1.425477 17 O 4.318843 6.359303 7.378830 5.077959 1.419425 18 H 1.081585 3.713865 5.565334 1.800335 3.061686 19 H 4.016337 5.609990 5.938745 5.093054 3.009531 16 17 18 19 16 O 0.000000 17 O 2.583673 0.000000 18 H 2.332422 3.758838 0.000000 19 H 3.881593 3.184996 3.734759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993412 0.6658946 0.5787580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1999639865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.737608126150E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065993 -0.000152682 -0.000458168 2 6 0.000081300 0.000013932 -0.000038391 3 6 0.000553126 0.000146018 0.000649161 4 6 0.000837262 0.000193732 0.000728605 5 6 0.000734542 -0.000038857 0.000345557 6 6 0.000227174 -0.000180660 -0.000280360 7 1 0.000089529 0.000037982 0.000090090 8 1 -0.000037934 -0.000017425 -0.000080111 9 1 -0.000013195 0.000005258 -0.000019309 10 6 0.001363273 0.000135037 0.002139780 11 6 0.001822644 0.000477181 0.001972029 12 1 0.000083888 -0.000007532 0.000038007 13 1 0.000001674 -0.000029075 -0.000057864 14 1 0.000248707 0.000001656 0.000321357 15 16 -0.003573366 0.000546917 -0.002993287 16 8 -0.002277792 0.000191021 -0.002369514 17 8 -0.000328876 -0.001391468 -0.000309231 18 1 0.000115819 0.000052074 0.000065452 19 1 0.000138219 0.000016890 0.000256198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573366 RMS 0.000957868 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007514109 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.15350 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763878 -1.148383 -0.450045 2 6 0 1.620190 -1.557358 0.135984 3 6 0 0.649639 -0.605809 0.696978 4 6 0 0.965276 0.835361 0.568747 5 6 0 2.212938 1.198683 -0.116851 6 6 0 3.067269 0.268553 -0.588402 7 1 0 -1.173365 -0.440385 1.831905 8 1 0 3.493627 -1.856676 -0.841656 9 1 0 1.380381 -2.615323 0.238790 10 6 0 -0.495323 -1.055963 1.255493 11 6 0 0.129860 1.803454 0.998150 12 1 0 2.417043 2.265114 -0.221899 13 1 0 3.997007 0.537874 -1.085442 14 1 0 0.308520 2.856216 0.822961 15 16 0 -2.005977 -0.153592 -0.648542 16 8 0 -1.516042 1.183310 -0.645975 17 8 0 -3.222093 -0.696815 -0.160184 18 1 0 -0.783794 1.622775 1.547765 19 1 0 -0.752397 -2.104920 1.308423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465776 1.470417 0.000000 4 C 2.864986 2.518194 1.480892 0.000000 5 C 2.433777 2.830378 2.522383 1.469254 0.000000 6 C 1.455643 2.439820 2.874308 2.465490 1.348104 7 H 4.605479 3.453654 2.153781 2.792290 4.236891 8 H 1.089757 2.134276 3.467034 3.953335 3.391272 9 H 2.130838 1.089664 2.186793 3.491189 3.919984 10 C 3.679645 2.445422 1.351116 2.486378 3.781724 11 C 4.212916 3.776171 2.483028 1.348892 2.438891 12 H 3.438649 3.921014 3.494317 2.185622 1.090857 13 H 2.183529 3.395753 3.961048 3.466444 2.134886 14 H 4.866840 4.655325 3.481071 2.140048 2.693969 15 S 4.876528 3.966753 3.011183 3.359786 4.462128 16 O 4.877797 4.237768 3.113623 2.784521 3.766365 17 O 6.009974 4.927064 3.966525 4.518071 5.756245 18 H 4.925092 4.229126 2.783012 2.153542 3.454157 19 H 4.046154 2.702518 2.141706 3.484648 4.662447 6 7 8 9 10 6 C 0.000000 7 H 4.933909 0.000000 8 H 2.182319 5.561890 0.000000 9 H 3.441886 3.713487 2.491730 0.000000 10 C 4.224494 1.082095 4.577214 2.642640 0.000000 11 C 3.674430 2.725502 5.300600 4.654677 2.938256 12 H 2.131519 4.942557 4.304914 5.010546 4.657695 13 H 1.088115 6.016698 2.459002 4.306156 5.310491 14 H 4.037158 3.752537 5.926820 5.606057 4.017262 15 S 5.091134 2.632130 5.760505 4.279590 2.592624 16 O 4.674060 2.982231 5.863155 4.858157 3.109951 17 O 6.377412 2.869052 6.849129 5.002261 3.093284 18 H 4.607365 2.118757 6.009345 4.935437 2.710033 19 H 4.880693 1.794972 4.765834 2.439951 1.081295 11 12 13 14 15 11 C 0.000000 12 H 2.633032 0.000000 13 H 4.571419 2.495065 0.000000 14 H 1.082089 2.426315 4.756222 0.000000 15 S 3.332180 5.059177 6.058450 4.071997 0.000000 16 O 2.407637 4.101134 5.568072 2.878439 1.423851 17 O 4.339202 6.369984 7.382138 5.104491 1.418635 18 H 1.081428 3.713444 5.564786 1.799963 3.077820 19 H 4.018711 5.611099 5.939005 5.096478 3.034610 16 17 18 19 16 O 0.000000 17 O 2.584855 0.000000 18 H 2.354105 3.773975 0.000000 19 H 3.900677 3.199838 3.735503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863441 0.6624399 0.5769466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8061795437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.784190441897E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-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 -0.000085709 -0.000149401 -0.000467289 2 6 0.000076009 0.000023427 -0.000019450 3 6 0.000555918 0.000155864 0.000644779 4 6 0.000833026 0.000179429 0.000714358 5 6 0.000738131 -0.000047132 0.000366886 6 6 0.000224884 -0.000182367 -0.000264796 7 1 0.000086894 0.000042005 0.000090941 8 1 -0.000041986 -0.000016977 -0.000082223 9 1 -0.000013835 0.000006443 -0.000015894 10 6 0.001245050 0.000202398 0.001936615 11 6 0.001665984 0.000408208 0.001771509 12 1 0.000085703 -0.000008541 0.000043584 13 1 0.000002495 -0.000028786 -0.000054112 14 1 0.000219307 0.000000397 0.000278422 15 16 -0.003385574 0.000508286 -0.002784856 16 8 -0.002149168 0.000204074 -0.002154219 17 8 -0.000290179 -0.001365300 -0.000308257 18 1 0.000110126 0.000044778 0.000073639 19 1 0.000122924 0.000023193 0.000230364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385574 RMS 0.000894153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006711317 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.42271 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763108 -1.149576 -0.453478 2 6 0 1.620861 -1.557209 0.135812 3 6 0 0.653489 -0.604761 0.701790 4 6 0 0.971175 0.836906 0.574034 5 6 0 2.218479 1.198338 -0.114147 6 6 0 3.068930 0.267285 -0.590302 7 1 0 -1.166874 -0.435702 1.838907 8 1 0 3.490092 -1.858431 -0.849095 9 1 0 1.379175 -2.614870 0.237518 10 6 0 -0.486317 -1.054304 1.269202 11 6 0 0.141896 1.806017 1.010634 12 1 0 2.424598 2.264509 -0.217849 13 1 0 3.997543 0.535353 -1.090170 14 1 0 0.326786 2.859139 0.845050 15 16 0 -2.014970 -0.152089 -0.656000 16 8 0 -1.527715 1.184241 -0.657329 17 8 0 -3.223760 -0.704367 -0.161824 18 1 0 -0.775666 1.625623 1.553539 19 1 0 -0.742794 -2.103043 1.327015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865818 2.519110 1.481772 0.000000 5 C 2.434023 2.830665 2.523115 1.469691 0.000000 6 C 1.455933 2.439861 2.874773 2.465911 1.347906 7 H 4.605367 3.453951 2.152983 2.791181 4.236168 8 H 1.089721 2.134198 3.467456 3.954121 3.391310 9 H 2.130689 1.089680 2.186941 3.492057 3.920288 10 C 3.679058 2.444930 1.350260 2.486808 3.782059 11 C 4.213064 3.776764 2.483740 1.348147 2.438566 12 H 3.438907 3.921301 3.495035 2.185765 1.090853 13 H 2.183619 3.395654 3.961525 3.466902 2.134769 14 H 4.867406 4.656370 3.482221 2.139653 2.693849 15 S 4.885287 3.977511 3.028065 3.377597 4.476533 16 O 4.888703 4.249489 3.131355 2.807374 3.785395 17 O 6.010480 4.928111 3.973513 4.529293 5.765460 18 H 4.924711 4.228914 2.782548 2.152432 3.453789 19 H 4.046061 2.702548 2.141346 3.485394 4.663175 6 7 8 9 10 6 C 0.000000 7 H 4.933283 0.000000 8 H 2.182434 5.562089 0.000000 9 H 3.442002 3.714241 2.491766 0.000000 10 C 4.224231 1.081846 4.576639 2.641931 0.000000 11 C 3.673993 2.724742 5.300678 4.655407 2.939888 12 H 2.131382 4.941665 4.304925 5.010849 4.658247 13 H 1.088141 6.016115 2.458826 4.306102 5.310239 14 H 4.036991 3.751633 5.927234 5.607263 4.019462 15 S 5.101591 2.650333 5.766680 4.287643 2.618621 16 O 4.687690 2.997602 5.871372 4.866622 3.131632 17 O 6.381665 2.881994 6.846898 4.999651 3.108680 18 H 4.606741 2.117437 6.008991 4.935285 2.710458 19 H 4.880963 1.794966 4.765775 2.439616 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.632512 0.000000 13 H 4.570993 2.495010 0.000000 14 H 1.081975 2.425729 4.755998 0.000000 15 S 3.356177 5.073627 6.067239 4.099326 0.000000 16 O 2.440555 4.120789 5.580043 2.915750 1.422392 17 O 4.359395 6.381326 7.385523 5.130180 1.417884 18 H 1.081299 3.713178 5.564298 1.799700 3.094867 19 H 4.020388 5.611995 5.939252 5.098975 3.058921 16 17 18 19 16 O 0.000000 17 O 2.586298 0.000000 18 H 2.376623 3.790051 0.000000 19 H 3.919178 3.213740 3.735685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736474 0.6589518 0.5751039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4151411570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.827307009376E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101953 -0.000144632 -0.000466029 2 6 0.000069833 0.000030366 -0.000003681 3 6 0.000549146 0.000161332 0.000629969 4 6 0.000817653 0.000165920 0.000691741 5 6 0.000732042 -0.000053585 0.000379067 6 6 0.000219590 -0.000181045 -0.000245884 7 1 0.000083036 0.000044131 0.000089482 8 1 -0.000045016 -0.000016059 -0.000082308 9 1 -0.000014176 0.000007307 -0.000012753 10 6 0.001126249 0.000249157 0.001735478 11 6 0.001518496 0.000354179 0.001579494 12 1 0.000086246 -0.000009516 0.000047553 13 1 0.000003199 -0.000028220 -0.000049889 14 1 0.000192987 0.000000714 0.000238785 15 16 -0.003173464 0.000461201 -0.002567188 16 8 -0.002025375 0.000211966 -0.001941748 17 8 -0.000250268 -0.001319637 -0.000303880 18 1 0.000104088 0.000039119 0.000077719 19 1 0.000107689 0.000027303 0.000204073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173464 RMS 0.000828650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096339 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69192 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762180 -1.150808 -0.457168 2 6 0 1.621506 -1.557003 0.135754 3 6 0 0.657617 -0.603559 0.706846 4 6 0 0.977459 0.838435 0.579555 5 6 0 2.224377 1.197935 -0.111126 6 6 0 3.070701 0.265894 -0.592215 7 1 0 -1.160026 -0.430697 1.846292 8 1 0 3.486098 -1.860304 -0.857141 9 1 0 1.377846 -2.614326 0.236407 10 6 0 -0.477528 -1.052193 1.282508 11 6 0 0.153768 1.808472 1.022698 12 1 0 2.432795 2.263815 -0.213150 13 1 0 3.998196 0.532666 -1.094897 14 1 0 0.344268 2.861794 0.865665 15 16 0 -2.024078 -0.150622 -0.663448 16 8 0 -1.539650 1.185328 -0.668411 17 8 0 -3.225348 -0.712260 -0.163562 18 1 0 -0.767023 1.628436 1.560020 19 1 0 -0.733695 -2.100650 1.344839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866550 2.519896 1.482514 0.000000 5 C 2.434250 2.830916 2.523727 1.470063 0.000000 6 C 1.456183 2.439889 2.875150 2.466274 1.347743 7 H 4.605235 3.454190 2.152218 2.790011 4.235341 8 H 1.089687 2.134135 3.467819 3.954814 3.391357 9 H 2.130566 1.089694 2.187059 3.492795 3.920552 10 C 3.678574 2.444549 1.349523 2.487087 3.782272 11 C 4.213212 3.777214 2.484254 1.347522 2.438388 12 H 3.439141 3.921552 3.495637 2.185884 1.090846 13 H 2.183694 3.395566 3.961913 3.467294 2.134671 14 H 4.867973 4.657239 3.483113 2.139339 2.693948 15 S 4.893995 3.988347 3.045380 3.395955 4.491440 16 O 4.899785 4.261451 3.149512 2.830828 3.805079 17 O 6.010742 4.929014 3.980809 4.540976 5.775041 18 H 4.924279 4.228550 2.781961 2.151426 3.453482 19 H 4.046057 2.702668 2.141043 3.485962 4.663764 6 7 8 9 10 6 C 0.000000 7 H 4.932606 0.000000 8 H 2.182535 5.562265 0.000000 9 H 3.442099 3.714937 2.491811 0.000000 10 C 4.223963 1.081625 4.576185 2.641401 0.000000 11 C 3.673689 2.723645 5.300767 4.655938 2.940993 12 H 2.131267 4.940653 4.304942 5.011115 4.658634 13 H 1.088165 6.015473 2.458674 4.306061 5.309984 14 H 4.037022 3.750337 5.927677 5.608220 4.020995 15 S 5.112273 2.669049 5.772570 4.295656 2.644123 16 O 4.701755 3.013201 5.879594 4.875227 3.152885 17 O 6.385982 2.895573 6.844162 4.996721 3.123650 18 H 4.606166 2.115758 6.008578 4.934921 2.710460 19 H 4.881203 1.794980 4.765830 2.439486 1.081096 11 12 13 14 15 11 C 0.000000 12 H 2.632227 0.000000 13 H 4.570723 2.494962 0.000000 14 H 1.081867 2.425565 4.756030 0.000000 15 S 3.379963 5.088810 6.076249 4.125760 0.000000 16 O 2.473019 4.141342 5.592458 2.951791 1.421076 17 O 4.379467 6.393282 7.388965 5.155126 1.417171 18 H 1.081196 3.713041 5.563866 1.799519 3.112723 19 H 4.021517 5.612712 5.939483 5.100731 3.082355 16 17 18 19 16 O 0.000000 17 O 2.587912 0.000000 18 H 2.399834 3.806961 0.000000 19 H 3.937053 3.226644 3.735438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612468 0.6554415 0.5732295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0270290739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.867023339094E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113971 -0.000138799 -0.000455402 2 6 0.000062825 0.000035442 0.000008108 3 6 0.000534058 0.000163392 0.000606133 4 6 0.000793461 0.000153637 0.000662582 5 6 0.000718174 -0.000058680 0.000382872 6 6 0.000212532 -0.000177476 -0.000224759 7 1 0.000078430 0.000044695 0.000086479 8 1 -0.000046974 -0.000014831 -0.000080538 9 1 -0.000014346 0.000007931 -0.000010093 10 6 0.001012309 0.000278339 0.001544802 11 6 0.001384484 0.000313364 0.001402680 12 1 0.000085659 -0.000010478 0.000049946 13 1 0.000003804 -0.000027454 -0.000045447 14 1 0.000170343 0.000001841 0.000203794 15 16 -0.002951304 0.000409405 -0.002351890 16 8 -0.001909591 0.000216008 -0.001740201 17 8 -0.000211330 -0.001260934 -0.000296612 18 1 0.000098056 0.000035009 0.000078670 19 1 0.000093378 0.000029588 0.000178878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951304 RMS 0.000764345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005655323 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96114 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761104 -1.152077 -0.461066 2 6 0 1.622116 -1.556743 0.135790 3 6 0 0.661977 -0.602215 0.712101 4 6 0 0.984090 0.839960 0.585278 5 6 0 2.230616 1.197476 -0.107816 6 6 0 3.072583 0.264388 -0.594116 7 1 0 -1.152892 -0.425434 1.853986 8 1 0 3.481687 -1.862284 -0.865684 9 1 0 1.376387 -2.613695 0.235436 10 6 0 -0.468966 -1.049697 1.295384 11 6 0 0.165537 1.810882 1.034358 12 1 0 2.441601 2.263029 -0.207861 13 1 0 3.998974 0.529815 -1.099585 14 1 0 0.361116 2.864271 0.884893 15 16 0 -2.033261 -0.149209 -0.670867 16 8 0 -1.551897 1.186562 -0.679204 17 8 0 -3.226844 -0.720452 -0.165389 18 1 0 -0.757918 1.631295 1.567073 19 1 0 -0.725119 -2.097815 1.361815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471436 0.000000 4 C 2.867199 2.520575 1.483142 0.000000 5 C 2.434462 2.831137 2.524239 1.470382 0.000000 6 C 1.456398 2.439905 2.875452 2.466588 1.347609 7 H 4.605089 3.454377 2.151488 2.788823 4.234457 8 H 1.089655 2.134084 3.468133 3.955427 3.391412 9 H 2.130466 1.089706 2.187154 3.493425 3.920785 10 C 3.678172 2.444253 1.348885 2.487252 3.782393 11 C 4.213359 3.777557 2.484621 1.346994 2.438315 12 H 3.439352 3.921773 3.496143 2.185986 1.090838 13 H 2.183756 3.395487 3.962228 3.467633 2.134589 14 H 4.868532 4.657965 3.483806 2.139089 2.694199 15 S 4.902622 3.999203 3.063025 3.414786 4.506798 16 O 4.911089 4.273675 3.168074 2.854870 3.825442 17 O 6.010761 4.929756 3.988345 4.553059 5.784948 18 H 4.923822 4.228086 2.781303 2.150517 3.453228 19 H 4.046117 2.702851 2.140789 3.486391 4.664238 6 7 8 9 10 6 C 0.000000 7 H 4.931906 0.000000 8 H 2.182625 5.562415 0.000000 9 H 3.442180 3.715567 2.491861 0.000000 10 C 4.223695 1.081432 4.575825 2.641005 0.000000 11 C 3.673484 2.722343 5.300864 4.656320 2.941707 12 H 2.131172 4.939577 4.304964 5.011350 4.658894 13 H 1.088187 6.014798 2.458542 4.306030 5.309729 14 H 4.037191 3.748802 5.928137 5.608982 4.022025 15 S 5.123143 2.688165 5.778168 4.303577 2.669090 16 O 4.716297 3.028991 5.887886 4.883991 3.173735 17 O 6.390344 2.909671 6.840949 4.993472 3.138176 18 H 4.605639 2.113873 6.008132 4.934415 2.710171 19 H 4.881414 1.795015 4.765967 2.439506 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632112 0.000000 13 H 4.570567 2.494917 0.000000 14 H 1.081767 2.425701 4.756243 0.000000 15 S 3.403595 5.104670 6.085452 4.151445 0.000000 16 O 2.505124 4.162808 5.605373 2.986759 1.419882 17 O 4.399464 6.405796 7.392450 5.179458 1.416498 18 H 1.081113 3.713004 5.563483 1.799399 3.131305 19 H 4.022239 5.613283 5.939695 5.101926 3.104850 16 17 18 19 16 O 0.000000 17 O 2.589624 0.000000 18 H 2.423624 3.824622 0.000000 19 H 3.954295 3.238535 3.734898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491369 0.6519191 0.5713236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6419243409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.903510254670E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121529 -0.000132263 -0.000436876 2 6 0.000054983 0.000039167 0.000015666 3 6 0.000512300 0.000162924 0.000575068 4 6 0.000762722 0.000142707 0.000628530 5 6 0.000698164 -0.000062668 0.000379205 6 6 0.000204771 -0.000172372 -0.000202241 7 1 0.000073478 0.000044101 0.000082540 8 1 -0.000047879 -0.000013439 -0.000077207 9 1 -0.000014456 0.000008385 -0.000008035 10 6 0.000906421 0.000293771 0.001369367 11 6 0.001265304 0.000282958 0.001244427 12 1 0.000084094 -0.000011409 0.000050870 13 1 0.000004358 -0.000026558 -0.000040941 14 1 0.000151318 0.000003212 0.000173866 15 16 -0.002729536 0.000356346 -0.002146248 16 8 -0.001802655 0.000217082 -0.001554171 17 8 -0.000174589 -0.001194590 -0.000287015 18 1 0.000092278 0.000032143 0.000077485 19 1 0.000080455 0.000030503 0.000155709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729536 RMS 0.000703081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377122 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23036 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759898 -1.153381 -0.465116 2 6 0 1.622675 -1.556431 0.135898 3 6 0 0.666520 -0.600741 0.717498 4 6 0 0.991028 0.841490 0.591167 5 6 0 2.237169 1.196959 -0.104255 6 6 0 3.074577 0.262773 -0.595980 7 1 0 -1.145529 -0.419969 1.861930 8 1 0 3.476917 -1.864359 -0.874598 9 1 0 1.374786 -2.612981 0.234569 10 6 0 -0.460636 -1.046876 1.307818 11 6 0 0.177255 1.813297 1.045641 12 1 0 2.450971 2.262147 -0.202068 13 1 0 3.999889 0.526802 -1.104193 14 1 0 0.377485 2.866645 0.902865 15 16 0 -2.042487 -0.147867 -0.678246 16 8 0 -1.564497 1.187939 -0.689703 17 8 0 -3.228236 -0.728902 -0.167296 18 1 0 -0.748391 1.634269 1.574594 19 1 0 -0.717063 -2.094604 1.377907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521165 1.483677 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875695 2.466861 1.347497 7 H 4.604931 3.454517 2.150796 2.787650 4.233554 8 H 1.089625 2.134042 3.468405 3.955974 3.391470 9 H 2.130382 1.089718 2.187229 3.493967 3.920988 10 C 3.677836 2.444019 1.348330 2.487337 3.782446 11 C 4.213503 3.777822 2.484882 1.346544 2.438314 12 H 3.439544 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962482 3.467927 2.134518 14 H 4.869074 4.658577 3.484347 2.138889 2.694544 15 S 4.911149 4.010024 3.080895 3.434013 4.522551 16 O 4.922663 4.286170 3.187010 2.879473 3.846491 17 O 6.010543 4.930321 3.996049 4.565477 5.795132 18 H 4.923362 4.227572 2.780621 2.149699 3.453019 19 H 4.046220 2.703071 2.140577 3.486716 4.664620 6 7 8 9 10 6 C 0.000000 7 H 4.931201 0.000000 8 H 2.182704 5.562540 0.000000 9 H 3.442247 3.716126 2.491916 0.000000 10 C 4.223430 1.081263 4.575538 2.640705 0.000000 11 C 3.673352 2.720949 5.300966 4.656593 2.942147 12 H 2.131090 4.938486 4.304987 5.011557 4.659060 13 H 1.088207 6.014115 2.458428 4.306007 5.309477 14 H 4.037448 3.747160 5.928597 5.609593 4.022696 15 S 5.134173 2.707594 5.783486 4.311354 2.693495 16 O 4.731355 3.044952 5.896318 4.892919 3.194213 17 O 6.394735 2.924186 6.837296 4.989896 3.152250 18 H 4.605157 2.111912 6.007675 4.933830 2.709706 19 H 4.881597 1.795067 4.766158 2.439624 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570490 2.494875 0.000000 14 H 1.081674 2.426034 4.756570 0.000000 15 S 3.427128 5.121140 6.094827 4.176537 0.000000 16 O 2.536965 4.185176 5.618834 3.020864 1.418796 17 O 4.419430 6.418798 7.395969 5.203309 1.415864 18 H 1.081047 3.713041 5.563141 1.799324 3.150552 19 H 4.022673 5.613737 5.939885 5.102715 3.126387 16 17 18 19 16 O 0.000000 17 O 2.591373 0.000000 18 H 2.447913 3.842966 0.000000 19 H 3.970925 3.249428 3.734188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373124 0.6483929 0.5693865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2598669510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936993611822E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124823 -0.000125330 -0.000412225 2 6 0.000046356 0.000041881 0.000019236 3 6 0.000485691 0.000160627 0.000538809 4 6 0.000727525 0.000133098 0.000591183 5 6 0.000673407 -0.000065661 0.000369128 6 6 0.000197086 -0.000166342 -0.000179014 7 1 0.000068496 0.000042725 0.000078097 8 1 -0.000047810 -0.000012013 -0.000072682 9 1 -0.000014582 0.000008719 -0.000006605 10 6 0.000810149 0.000299233 0.001211358 11 6 0.001160566 0.000259966 0.001105725 12 1 0.000081713 -0.000012266 0.000050495 13 1 0.000004910 -0.000025590 -0.000036470 14 1 0.000135504 0.000004478 0.000148814 15 16 -0.002515378 0.000304864 -0.001954427 16 8 -0.001704148 0.000215861 -0.001385808 17 8 -0.000140650 -0.001124888 -0.000275644 18 1 0.000086893 0.000030150 0.000075013 19 1 0.000069094 0.000030489 0.000135018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515378 RMS 0.000645902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242774 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.49959 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758586 -1.154717 -0.469255 2 6 0 1.623170 -1.556069 0.136046 3 6 0 0.671199 -0.599145 0.722980 4 6 0 0.998233 0.843032 0.597177 5 6 0 2.244005 1.196383 -0.100491 6 6 0 3.076688 0.261055 -0.597778 7 1 0 -1.137981 -0.414347 1.870079 8 1 0 3.471853 -1.866521 -0.883747 9 1 0 1.373023 -2.612187 0.233758 10 6 0 -0.452538 -1.043779 1.319810 11 6 0 0.188974 1.815754 1.056588 12 1 0 2.460845 2.261167 -0.195868 13 1 0 4.000959 0.523632 -1.108673 14 1 0 0.393518 2.868972 0.919732 15 16 0 -2.051727 -0.146608 -0.685574 16 8 0 -1.577477 1.189452 -0.699906 17 8 0 -3.229513 -0.737576 -0.169273 18 1 0 -0.738467 1.637408 1.582512 19 1 0 -0.709513 -2.091077 1.393117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434841 2.831498 2.525025 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347403 7 H 4.604765 3.454613 2.150143 2.786519 4.232662 8 H 1.089595 2.134007 3.468642 3.956464 3.391531 9 H 2.130312 1.089728 2.187289 3.494436 3.921166 10 C 3.677551 2.443829 1.347846 2.487366 3.782450 11 C 4.213645 3.778030 2.485070 1.346160 2.438361 12 H 3.439718 3.922137 3.496928 2.186153 1.090817 13 H 2.183850 3.395344 3.962687 3.468184 2.134458 14 H 4.869590 4.659098 3.484775 2.138727 2.694942 15 S 4.919572 4.020760 3.098893 3.453562 4.538641 16 O 4.934549 4.298936 3.206280 2.904602 3.868214 17 O 6.010102 4.930689 4.003852 4.578166 5.805544 18 H 4.922914 4.227042 2.779950 2.148963 3.452845 19 H 4.046345 2.703307 2.140399 3.486963 4.664926 6 7 8 9 10 6 C 0.000000 7 H 4.930509 0.000000 8 H 2.182776 5.562637 0.000000 9 H 3.442303 3.716610 2.491971 0.000000 10 C 4.223171 1.081116 4.575305 2.640471 0.000000 11 C 3.673270 2.719545 5.301070 4.656789 2.942406 12 H 2.131019 4.937414 4.305011 5.011738 4.659158 13 H 1.088226 6.013440 2.458328 4.305988 5.309232 14 H 4.037756 3.745508 5.929045 5.610089 4.023120 15 S 5.145342 2.727266 5.788550 4.318931 2.717331 16 O 4.746958 3.061071 5.904956 4.902004 3.214353 17 O 6.399145 2.939038 6.833250 4.985975 3.165868 18 H 4.604717 2.109977 6.007224 4.933212 2.709156 19 H 4.881752 1.795133 4.766377 2.439800 1.080853 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081589 2.426485 4.756961 0.000000 15 S 3.450614 5.138142 6.104362 4.201185 0.000000 16 O 2.568634 4.208405 5.632881 3.054315 1.417806 17 O 4.439402 6.432211 7.399517 5.226803 1.415270 18 H 1.080995 3.713126 5.562834 1.799282 3.170422 19 H 4.022917 5.614096 5.940050 5.103220 3.146976 16 17 18 19 16 O 0.000000 17 O 2.593112 0.000000 18 H 2.472658 3.861944 0.000000 19 H 3.986976 3.259361 3.733404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257689 0.6448703 0.5674193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8808933840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967721753597E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124348 -0.000118251 -0.000383329 2 6 0.000037150 0.000043786 0.000019459 3 6 0.000456010 0.000157044 0.000499439 4 6 0.000689670 0.000124652 0.000552019 5 6 0.000645127 -0.000067709 0.000353866 6 6 0.000189933 -0.000159871 -0.000155732 7 1 0.000063689 0.000040894 0.000073494 8 1 -0.000046899 -0.000010648 -0.000067360 9 1 -0.000014759 0.000008973 -0.000005761 10 6 0.000723962 0.000297905 0.001071136 11 6 0.001068912 0.000241823 0.000985945 12 1 0.000078677 -0.000013001 0.000049036 13 1 0.000005490 -0.000024597 -0.000032116 14 1 0.000122379 0.000005465 0.000128144 15 16 -0.002313464 0.000257095 -0.001778402 16 8 -0.001613156 0.000212769 -0.001235589 17 8 -0.000109611 -0.001054922 -0.000263071 18 1 0.000081967 0.000028687 0.000071904 19 1 0.000059272 0.000029905 0.000116918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313464 RMS 0.000593287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229416 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.76882 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757193 -1.156082 -0.473426 2 6 0 1.623585 -1.555658 0.136206 3 6 0 0.675967 -0.597436 0.728490 4 6 0 1.005664 0.844590 0.603265 5 6 0 2.251091 1.195751 -0.096573 6 6 0 3.078923 0.259239 -0.599484 7 1 0 -1.130280 -0.408600 1.878400 8 1 0 3.466564 -1.868760 -0.892997 9 1 0 1.371078 -2.611314 0.232950 10 6 0 -0.444667 -1.040446 1.331370 11 6 0 0.200735 1.818277 1.067248 12 1 0 2.471154 2.260089 -0.189372 13 1 0 4.002200 0.520310 -1.112979 14 1 0 0.409339 2.871288 0.935655 15 16 0 -2.060961 -0.145438 -0.692844 16 8 0 -1.590854 1.191097 -0.709820 17 8 0 -3.230666 -0.746444 -0.171306 18 1 0 -0.728162 1.640741 1.590787 19 1 0 -0.702444 -2.087279 1.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472063 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435010 2.831642 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876039 2.467315 1.347323 7 H 4.604592 3.454671 2.149531 2.785447 4.231800 8 H 1.089567 2.133978 3.468849 3.956905 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677304 2.443670 1.347421 2.487359 3.782421 11 C 4.213783 3.778197 2.485210 1.345829 2.438438 12 H 3.439874 3.922283 3.497230 2.186224 1.090805 13 H 2.183887 3.395278 3.962851 3.468412 2.134405 14 H 4.870076 4.659545 3.485119 2.138596 2.695361 15 S 4.927896 4.031367 3.116933 3.473362 4.555011 16 O 4.946781 4.311964 3.225843 2.930216 3.890583 17 O 6.009454 4.930836 4.011686 4.591061 5.816130 18 H 4.922488 4.226521 2.779311 2.148304 3.452702 19 H 4.046480 2.703544 2.140250 3.487154 4.665170 6 7 8 9 10 6 C 0.000000 7 H 4.929839 0.000000 8 H 2.182841 5.562705 0.000000 9 H 3.442347 3.717022 2.492028 0.000000 10 C 4.222921 1.080989 4.575111 2.640281 0.000000 11 C 3.673222 2.718188 5.301173 4.656933 2.942550 12 H 2.130957 4.936387 4.305035 5.011895 4.659206 13 H 1.088244 6.012784 2.458242 4.305971 5.308995 14 H 4.038085 3.743910 5.929473 5.610496 4.023379 15 S 5.156635 2.747130 5.793396 4.326261 2.740600 16 O 4.763124 3.077343 5.913861 4.911230 3.234189 17 O 6.403565 2.954159 6.828860 4.981688 3.179035 18 H 4.604316 2.108132 6.006788 4.932596 2.708584 19 H 4.881881 1.795210 4.766607 2.440002 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570475 2.494792 0.000000 14 H 1.081511 2.427001 4.757379 0.000000 15 S 3.474099 5.155591 6.114054 4.225521 0.000000 16 O 2.600214 4.232437 5.647543 3.087297 1.416903 17 O 4.459408 6.445955 7.403092 5.250046 1.414716 18 H 1.080954 3.713244 5.562557 1.799264 3.190888 19 H 4.023040 5.614379 5.940191 5.103534 3.166647 16 17 18 19 16 O 0.000000 17 O 2.594811 0.000000 18 H 2.497841 3.881515 0.000000 19 H 4.002493 3.268377 3.732613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145023 0.6413570 0.5654235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5050580287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995945208774E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 -0.000120805 -0.000111214 -0.000352012 2 6 0.000027664 0.000045022 0.000017215 3 6 0.000424855 0.000152545 0.000458883 4 6 0.000650634 0.000117180 0.000512406 5 6 0.000614381 -0.000068859 0.000334738 6 6 0.000183454 -0.000153314 -0.000133053 7 1 0.000059190 0.000038834 0.000068916 8 1 -0.000045308 -0.000009403 -0.000061612 9 1 -0.000014978 0.000009176 -0.000005389 10 6 0.000647596 0.000292206 0.000947990 11 6 0.000988614 0.000226598 0.000883470 12 1 0.000075148 -0.000013566 0.000046738 13 1 0.000006094 -0.000023607 -0.000027961 14 1 0.000111414 0.000006116 0.000111214 15 16 -0.002126336 0.000214396 -0.001618720 16 8 -0.001528655 0.000208159 -0.001102908 17 8 -0.000081344 -0.000986766 -0.000249810 18 1 0.000077507 0.000027493 0.000068588 19 1 0.000050875 0.000029005 0.000101308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126336 RMS 0.000545346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307521 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.03805 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755746 -1.157475 -0.477572 2 6 0 1.623905 -1.555199 0.136350 3 6 0 0.680786 -0.595621 0.733977 4 6 0 1.013285 0.846166 0.609390 5 6 0 2.258389 1.195062 -0.092552 6 6 0 3.081286 0.257330 -0.601073 7 1 0 -1.122452 -0.402751 1.886868 8 1 0 3.461116 -1.871070 -0.902227 9 1 0 1.368930 -2.610362 0.232094 10 6 0 -0.437017 -1.036908 1.342513 11 6 0 0.212568 1.820875 1.077668 12 1 0 2.481826 2.258914 -0.182689 13 1 0 4.003629 0.516838 -1.117070 14 1 0 0.425045 2.873616 0.950786 15 16 0 -2.070173 -0.144358 -0.700054 16 8 0 -1.604632 1.192866 -0.719454 17 8 0 -3.231683 -0.755483 -0.173384 18 1 0 -0.717484 1.644279 1.599403 19 1 0 -0.695830 -2.083247 1.421023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876158 2.467504 1.347254 7 H 4.604411 3.454696 2.148959 2.784441 4.230980 8 H 1.089540 2.133954 3.469031 3.957302 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443533 1.347047 2.487331 3.782369 11 C 4.213916 3.778336 2.485317 1.345544 2.438532 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962982 3.468613 2.134358 14 H 4.870530 4.659932 3.485400 2.138488 2.695783 15 S 4.936132 4.041814 3.134942 3.493350 4.571603 16 O 4.959385 4.325241 3.245656 2.956267 3.913558 17 O 6.008613 4.930743 4.019487 4.604103 5.826839 18 H 4.922091 4.226025 2.778718 2.147713 3.452583 19 H 4.046615 2.703774 2.140125 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 4.929196 0.000000 8 H 2.182900 5.562743 0.000000 9 H 3.442381 3.717366 2.492083 0.000000 10 C 4.222681 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716908 5.301274 4.657041 2.942622 12 H 2.130900 4.935417 4.305057 5.012029 4.659220 13 H 1.088262 6.012153 2.458167 4.305957 5.308768 14 H 4.038419 3.742402 5.929876 5.610833 4.023531 15 S 5.168044 2.767148 5.798066 4.333302 2.763318 16 O 4.779860 3.093768 5.923083 4.920575 3.253756 17 O 6.407986 2.969497 6.824171 4.977011 3.191756 18 H 4.603952 2.106410 6.006375 4.932001 2.708029 19 H 4.881985 1.795295 4.766835 2.440212 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427544 4.757803 0.000000 15 S 3.497620 5.173402 6.123901 4.249654 0.000000 16 O 2.631778 4.257195 5.662835 3.119970 1.416077 17 O 4.479466 6.459943 7.406692 5.273119 1.414199 18 H 1.080921 3.713383 5.562307 1.799263 3.211930 19 H 4.023089 5.614602 5.940309 5.103722 3.185448 16 17 18 19 16 O 0.000000 17 O 2.596450 0.000000 18 H 2.523470 3.901644 0.000000 19 H 4.017522 3.276529 3.731854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035080 0.6378578 0.5634013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1324401377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102190458628E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115006 -0.000104384 -0.000319879 2 6 0.000018322 0.000045676 0.000013474 3 6 0.000393497 0.000147408 0.000418780 4 6 0.000611544 0.000110483 0.000473487 5 6 0.000582120 -0.000069185 0.000313097 6 6 0.000177544 -0.000146869 -0.000111660 7 1 0.000055058 0.000036682 0.000064471 8 1 -0.000043212 -0.000008311 -0.000055751 9 1 -0.000015207 0.000009342 -0.000005350 10 6 0.000580394 0.000283803 0.000840591 11 6 0.000917887 0.000212997 0.000796171 12 1 0.000071290 -0.000013935 0.000043858 13 1 0.000006701 -0.000022639 -0.000024074 14 1 0.000102154 0.000006448 0.000097373 15 16 -0.001955044 0.000177423 -0.001475071 16 8 -0.001449680 0.000202335 -0.000986480 17 8 -0.000055575 -0.000921624 -0.000236298 18 1 0.000073473 0.000026393 0.000065295 19 1 0.000043742 0.000027957 0.000087966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955044 RMS 0.000501941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447789 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.30728 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754269 -1.158893 -0.481648 2 6 0 1.624123 -1.554693 0.136457 3 6 0 0.685623 -0.593709 0.739402 4 6 0 1.021061 0.847760 0.615518 5 6 0 2.265860 1.194319 -0.088478 6 6 0 3.083779 0.255334 -0.602529 7 1 0 -1.114514 -0.396815 1.895461 8 1 0 3.455572 -1.873445 -0.911335 9 1 0 1.366566 -2.609334 0.231151 10 6 0 -0.429578 -1.033192 1.353262 11 6 0 0.224497 1.823549 1.087898 12 1 0 2.492786 2.257645 -0.175923 13 1 0 4.005256 0.513225 -1.120913 14 1 0 0.440711 2.875965 0.965265 15 16 0 -2.079353 -0.143366 -0.707202 16 8 0 -1.618806 1.194754 -0.728822 17 8 0 -3.232553 -0.764671 -0.175495 18 1 0 -0.706442 1.648015 1.608356 19 1 0 -0.689640 -2.079010 1.433822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522888 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876249 2.467674 1.347195 7 H 4.604225 3.454694 2.148425 2.783505 4.230207 8 H 1.089514 2.133934 3.469190 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921565 10 C 3.676897 2.443412 1.346715 2.487288 3.782302 11 C 4.214046 3.778454 2.485401 1.345296 2.438637 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963085 3.468793 2.134318 14 H 4.870953 4.660270 3.485632 2.138397 2.696196 15 S 4.944297 4.052079 3.152866 3.513472 4.588366 16 O 4.972377 4.338750 3.265681 2.982709 3.937089 17 O 6.007593 4.930390 4.027203 4.617236 5.837616 18 H 4.921724 4.225560 2.778174 2.147185 3.452487 19 H 4.046745 2.703990 2.140021 3.487421 4.665519 6 7 8 9 10 6 C 0.000000 7 H 4.928582 0.000000 8 H 2.182954 5.562753 0.000000 9 H 3.442407 3.717651 2.492138 0.000000 10 C 4.222451 1.080784 4.574802 2.639979 0.000000 11 C 3.673191 2.715718 5.301371 4.657122 2.942652 12 H 2.130849 4.934511 4.305078 5.012142 4.659209 13 H 1.088278 6.011550 2.458102 4.305942 5.308550 14 H 4.038749 3.740999 5.930253 5.611117 4.023612 15 S 5.179561 2.787294 5.802606 4.340030 2.785509 16 O 4.797163 3.110348 5.932661 4.930018 3.273084 17 O 6.412396 2.985007 6.819226 4.971924 3.204039 18 H 4.603624 2.104823 6.005987 4.931438 2.707508 19 H 4.882068 1.795386 4.767054 2.440419 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428093 4.758220 0.000000 15 S 3.521202 5.191490 6.133901 4.273667 0.000000 16 O 2.663386 4.282595 5.678758 3.152462 1.415321 17 O 4.499582 6.474094 7.410311 5.296077 1.413719 18 H 1.080896 3.713537 5.562082 1.799274 3.233534 19 H 4.023093 5.614775 5.940405 5.103824 3.203436 16 17 18 19 16 O 0.000000 17 O 2.598017 0.000000 18 H 2.549560 3.922297 0.000000 19 H 4.032110 3.283868 3.731148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927797 0.6343769 0.5613552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7631426537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104582372797E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107727 -0.000097843 -0.000288244 2 6 0.000009508 0.000045832 0.000009130 3 6 0.000362969 0.000141807 0.000380440 4 6 0.000573240 0.000104382 0.000436210 5 6 0.000549149 -0.000068801 0.000290150 6 6 0.000171946 -0.000140647 -0.000092102 7 1 0.000051304 0.000034520 0.000060226 8 1 -0.000040789 -0.000007371 -0.000050030 9 1 -0.000015395 0.000009479 -0.000005495 10 6 0.000521473 0.000273756 0.000747319 11 6 0.000855072 0.000200228 0.000721736 12 1 0.000067241 -0.000014104 0.000040625 13 1 0.000007257 -0.000021697 -0.000020538 14 1 0.000094209 0.000006506 0.000086013 15 16 -0.001799497 0.000146299 -0.001346644 16 8 -0.001375454 0.000195561 -0.000884650 17 8 -0.000032031 -0.000860056 -0.000222900 18 1 0.000069816 0.000025296 0.000062130 19 1 0.000037708 0.000026851 0.000076626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799497 RMS 0.000462790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631958 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.57651 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752783 -1.160335 -0.485616 2 6 0 1.624233 -1.554144 0.136513 3 6 0 0.690452 -0.591709 0.744736 4 6 0 1.028963 0.849371 0.621620 5 6 0 2.273468 1.193526 -0.084393 6 6 0 3.086402 0.253255 -0.603841 7 1 0 -1.106480 -0.390805 1.904164 8 1 0 3.449982 -1.875878 -0.920242 9 1 0 1.363979 -2.608232 0.230094 10 6 0 -0.422338 -1.029320 1.363639 11 6 0 0.236535 1.826294 1.097980 12 1 0 2.503962 2.256288 -0.169163 13 1 0 4.007085 0.509476 -1.124492 14 1 0 0.456387 2.878336 0.979209 15 16 0 -2.088494 -0.142453 -0.714292 16 8 0 -1.633364 1.196753 -0.737940 17 8 0 -3.233262 -0.773990 -0.177628 18 1 0 -0.695043 1.651934 1.617647 19 1 0 -0.683845 -2.074595 1.445929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876317 2.467826 1.347143 7 H 4.604035 3.454669 2.147929 2.782637 4.229481 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487237 3.782223 11 C 4.214171 3.778556 2.485470 1.345079 2.438749 12 H 3.440257 3.922595 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963165 3.468955 2.134282 14 H 4.871346 4.660567 3.485826 2.138320 2.696594 15 S 4.952408 4.062152 3.170668 3.533683 4.605250 16 O 4.985761 4.352475 3.285886 3.009495 3.961120 17 O 6.006401 4.929765 4.034788 4.630406 5.848409 18 H 4.921390 4.225131 2.777680 2.146712 3.452411 19 H 4.046869 2.704193 2.139933 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 4.927997 0.000000 8 H 2.183004 5.562738 0.000000 9 H 3.442426 3.717884 2.492192 0.000000 10 C 4.222231 1.080703 4.574673 2.639852 0.000000 11 C 3.673198 2.714618 5.301465 4.657186 2.942656 12 H 2.130802 4.933668 4.305097 5.012237 4.659178 13 H 1.088294 6.010974 2.458047 4.305928 5.308341 14 H 4.039068 3.739703 5.930605 5.611357 4.023646 15 S 5.191178 2.807551 5.807055 4.346435 2.807206 16 O 4.815014 3.127085 5.942617 4.939541 3.292206 17 O 6.416778 3.000649 6.814058 4.966418 3.215897 18 H 4.603329 2.103368 6.005628 4.930912 2.707030 19 H 4.882131 1.795480 4.767261 2.440616 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428635 4.758625 0.000000 15 S 3.544863 5.209777 6.144051 4.297619 0.000000 16 O 2.695078 4.308548 5.695299 3.184867 1.414629 17 O 4.519751 6.488328 7.413937 5.318954 1.413273 18 H 1.080876 3.713700 5.561884 1.799293 3.255683 19 H 4.023071 5.614907 5.940481 5.103869 3.220678 16 17 18 19 16 O 0.000000 17 O 2.599510 0.000000 18 H 2.576127 3.943435 0.000000 19 H 4.046305 3.290447 3.730500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823093 0.6309176 0.5592883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3972816034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106790618582E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099701 -0.000091647 -0.000258090 2 6 0.000001596 0.000045558 0.000004942 3 6 0.000333970 0.000135858 0.000344761 4 6 0.000536296 0.000098706 0.000401238 5 6 0.000516148 -0.000067835 0.000266912 6 6 0.000166340 -0.000134659 -0.000074812 7 1 0.000047909 0.000032391 0.000056209 8 1 -0.000038194 -0.000006572 -0.000044621 9 1 -0.000015489 0.000009590 -0.000005692 10 6 0.000469935 0.000262699 0.000666541 11 6 0.000798699 0.000187877 0.000657917 12 1 0.000063123 -0.000014086 0.000037246 13 1 0.000007712 -0.000020779 -0.000017403 14 1 0.000087278 0.000006346 0.000076612 15 16 -0.001658955 0.000120752 -0.001232367 16 8 -0.001305310 0.000188101 -0.000795600 17 8 -0.000010439 -0.000802187 -0.000209908 18 1 0.000066466 0.000024155 0.000059100 19 1 0.000032615 0.000025733 0.000067013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658955 RMS 0.000427526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848018 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 4.84575 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751305 -1.161800 -0.489450 2 6 0 1.624235 -1.553555 0.136515 3 6 0 0.695256 -0.589633 0.749961 4 6 0 1.036963 0.850994 0.627678 5 6 0 2.281178 1.192683 -0.080333 6 6 0 3.089145 0.251100 -0.605009 7 1 0 -1.098362 -0.384734 1.912963 8 1 0 3.444389 -1.878363 -0.928889 9 1 0 1.361174 -2.607059 0.228914 10 6 0 -0.415285 -1.025313 1.373674 11 6 0 0.248687 1.829099 1.107949 12 1 0 2.515291 2.254847 -0.162486 13 1 0 4.009107 0.505600 -1.127807 14 1 0 0.472102 2.880726 0.992715 15 16 0 -2.097592 -0.141610 -0.721329 16 8 0 -1.648286 1.198857 -0.746822 17 8 0 -3.233800 -0.783421 -0.179775 18 1 0 -0.683301 1.656012 1.627276 19 1 0 -0.678411 -2.070023 1.457408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832034 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876366 2.467963 1.347098 7 H 4.603842 3.454626 2.147469 2.781833 4.228802 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187453 3.496035 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 3.440361 3.922665 3.498020 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871713 4.660829 3.485988 2.138254 2.696975 15 S 4.960480 4.072037 3.188326 3.553944 4.622212 16 O 4.999534 4.366400 3.306243 3.036581 3.985590 17 O 6.005044 4.928858 4.042208 4.643566 5.859168 18 H 4.921089 4.224738 2.777233 2.146290 3.452353 19 H 4.046984 2.704381 2.139860 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927442 0.000000 8 H 2.183051 5.562700 0.000000 9 H 3.442439 3.718074 2.492245 0.000000 10 C 4.222020 1.080633 4.574557 2.639736 0.000000 11 C 3.673215 2.713603 5.301556 4.657234 2.942641 12 H 2.130760 4.932885 4.305116 5.012316 4.659132 13 H 1.088310 6.010425 2.457999 4.305913 5.308140 14 H 4.039377 3.738508 5.930934 5.611562 4.023646 15 S 5.202884 2.827908 5.811449 4.352524 2.828450 16 O 4.833385 3.143983 5.952963 4.949132 3.311152 17 O 6.421113 3.016388 6.808691 4.960491 3.227343 18 H 4.603067 2.102032 6.005299 4.930424 2.706595 19 H 4.882178 1.795575 4.767455 2.440802 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633013 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429163 4.759016 0.000000 15 S 3.568610 5.228193 6.154338 4.321549 0.000000 16 O 2.726881 4.334966 5.712429 3.217252 1.413994 17 O 4.539957 6.502570 7.417549 5.341761 1.412859 18 H 1.080861 3.713871 5.561710 1.799318 3.278355 19 H 4.023032 5.615006 5.940539 5.103875 3.237244 16 17 18 19 16 O 0.000000 17 O 2.600928 0.000000 18 H 2.603176 3.965011 0.000000 19 H 4.060156 3.296320 3.729909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720854 0.6274829 0.5572041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0349775265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000480 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.108833378948E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091518 -0.000085824 -0.000230069 2 6 -0.000005126 0.000044904 0.000001457 3 6 0.000306973 0.000129641 0.000312328 4 6 0.000501060 0.000093321 0.000368940 5 6 0.000483663 -0.000066438 0.000244164 6 6 0.000160429 -0.000128852 -0.000060037 7 1 0.000044842 0.000030306 0.000052432 8 1 -0.000035563 -0.000005889 -0.000039632 9 1 -0.000015456 0.000009665 -0.000005841 10 6 0.000424880 0.000251008 0.000596709 11 6 0.000747500 0.000175748 0.000602678 12 1 0.000059034 -0.000013911 0.000033875 13 1 0.000008020 -0.000019880 -0.000014700 14 1 0.000081128 0.000006027 0.000068732 15 16 -0.001532261 0.000100295 -0.001131040 16 8 -0.001238707 0.000180185 -0.000717499 17 8 0.000009419 -0.000747878 -0.000197542 18 1 0.000063356 0.000022955 0.000056170 19 1 0.000028327 0.000024618 0.000058875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532261 RMS 0.000395748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095690 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.11498 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749846 -1.163284 -0.493134 2 6 0 1.624136 -1.552929 0.136467 3 6 0 0.700025 -0.587490 0.755074 4 6 0 1.045040 0.852624 0.633680 5 6 0 2.288958 1.191795 -0.076326 6 6 0 3.091997 0.248874 -0.606040 7 1 0 -1.090171 -0.378615 1.921848 8 1 0 3.438822 -1.880894 -0.937243 9 1 0 1.358167 -2.605821 0.227619 10 6 0 -0.408403 -1.021192 1.383398 11 6 0 0.260947 1.831950 1.117831 12 1 0 2.526714 2.253329 -0.155945 13 1 0 4.011305 0.501609 -1.130871 14 1 0 0.487869 2.883124 1.005856 15 16 0 -2.106647 -0.140824 -0.728324 16 8 0 -1.663549 1.201061 -0.755480 17 8 0 -3.234152 -0.792949 -0.181929 18 1 0 -0.671237 1.660223 1.637233 19 1 0 -0.673306 -2.065319 1.468323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.603648 3.454571 2.147042 2.781088 4.228167 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443112 1.345921 2.487119 3.782045 11 C 4.214411 3.778725 2.485573 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.872056 4.661063 3.486124 2.138197 2.697338 15 S 4.968528 4.081746 3.205836 3.574231 4.639215 16 O 5.013682 4.380514 3.326735 3.063924 4.010442 17 O 6.003518 4.927668 4.049436 4.656674 5.869846 18 H 4.920820 4.224379 2.776828 2.145912 3.452312 19 H 4.047092 2.704556 2.139799 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926915 0.000000 8 H 2.183094 5.562645 0.000000 9 H 3.442447 3.718227 2.492298 0.000000 10 C 4.221817 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712666 5.301644 4.657272 2.942614 12 H 2.130720 4.932160 4.305133 5.012381 4.659075 13 H 1.088324 6.009904 2.457957 4.305899 5.307947 14 H 4.039674 3.737404 5.931242 5.611737 4.023621 15 S 5.214664 2.848364 5.815816 4.358322 2.849290 16 O 4.852238 3.161048 5.963696 4.958790 3.329955 17 O 6.425374 3.032195 6.803139 4.954152 3.238395 18 H 4.602837 2.100802 6.004999 4.929972 2.706197 19 H 4.882210 1.795670 4.767636 2.440977 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633204 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429673 4.759393 0.000000 15 S 3.592440 5.246677 6.164747 4.345475 0.000000 16 O 2.758804 4.361767 5.730107 3.249652 1.413410 17 O 4.560174 6.516752 7.421120 5.364493 1.412473 18 H 1.080849 3.714047 5.561563 1.799347 3.301520 19 H 4.022981 5.615077 5.940582 5.103850 3.253215 16 17 18 19 16 O 0.000000 17 O 2.602274 0.000000 18 H 2.630701 3.986971 0.000000 19 H 4.073711 3.301544 3.729370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620941 0.6240752 0.5551061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6763400771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110726663563E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083607 -0.000080368 -0.000204541 2 6 -0.000010518 0.000043918 -0.000001000 3 6 0.000282227 0.000123200 0.000283390 4 6 0.000467716 0.000088105 0.000339460 5 6 0.000452073 -0.000064745 0.000222427 6 6 0.000154010 -0.000123173 -0.000047841 7 1 0.000042067 0.000028274 0.000048906 8 1 -0.000032999 -0.000005298 -0.000035119 9 1 -0.000015270 0.000009698 -0.000005874 10 6 0.000385525 0.000238897 0.000536435 11 6 0.000700425 0.000163786 0.000554245 12 1 0.000055045 -0.000013614 0.000030627 13 1 0.000008153 -0.000018992 -0.000012430 14 1 0.000075570 0.000005599 0.000062024 15 16 -0.001418113 0.000084334 -0.001041432 16 8 -0.001175197 0.000172020 -0.000648590 17 8 0.000027742 -0.000696851 -0.000185974 18 1 0.000060419 0.000021700 0.000053295 19 1 0.000024729 0.000023509 0.000051992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418113 RMS 0.000367050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377103 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.38422 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748412 -1.164787 -0.496662 2 6 0 1.623946 -1.552271 0.136381 3 6 0 0.704754 -0.585292 0.760079 4 6 0 1.053174 0.854256 0.639621 5 6 0 2.296778 1.190863 -0.072393 6 6 0 3.094941 0.246584 -0.606949 7 1 0 -1.081912 -0.372462 1.930814 8 1 0 3.433300 -1.883466 -0.945289 9 1 0 1.354979 -2.604523 0.226232 10 6 0 -0.401675 -1.016977 1.392847 11 6 0 0.273306 1.834833 1.127643 12 1 0 2.538182 2.251740 -0.149583 13 1 0 4.013655 0.497514 -1.133712 14 1 0 0.503686 2.885521 1.018685 15 16 0 -2.115660 -0.140080 -0.735290 16 8 0 -1.679128 1.203359 -0.763924 17 8 0 -3.234306 -0.802555 -0.184085 18 1 0 -0.658876 1.664538 1.647498 19 1 0 -0.668491 -2.060503 1.478740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 4.603456 3.454506 2.146647 2.780398 4.227573 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345708 2.487056 3.781949 11 C 4.214527 3.778796 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.872378 4.661271 3.486238 2.138145 2.697684 15 S 4.976562 4.091302 3.223209 3.594523 4.656227 16 O 5.028186 4.394809 3.347349 3.091486 4.035616 17 O 6.001820 4.926194 4.056457 4.669690 5.880398 18 H 4.920581 4.224052 2.776461 2.145574 3.452287 19 H 4.047190 2.704718 2.139748 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926414 0.000000 8 H 2.183134 5.562575 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221622 1.080524 4.574353 2.639531 0.000000 11 C 3.673277 2.711799 5.301731 4.657299 2.942576 12 H 2.130684 4.931488 4.305149 5.012434 4.659009 13 H 1.088339 6.009408 2.457921 4.305884 5.307760 14 H 4.039960 3.736383 5.931531 5.611886 4.023577 15 S 5.226504 2.868928 5.820176 4.363868 2.869784 16 O 4.871528 3.178285 5.974805 4.968519 3.348648 17 O 6.429531 3.048045 6.797409 4.947422 3.249076 18 H 4.602637 2.099666 6.004730 4.929552 2.705832 19 H 4.882230 1.795765 4.767803 2.441140 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430165 4.759756 0.000000 15 S 3.616346 5.265179 6.175254 4.369401 0.000000 16 O 2.790839 4.388875 5.748281 3.282079 1.412873 17 O 4.580370 6.530814 7.424615 5.387128 1.412115 18 H 1.080839 3.714228 5.561441 1.799377 3.325138 19 H 4.022921 5.615125 5.940610 5.103803 3.268677 16 17 18 19 16 O 0.000000 17 O 2.603552 0.000000 18 H 2.658676 4.009250 0.000000 19 H 4.087019 3.306180 3.728874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523188 0.6206965 0.5529979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3214586609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112484412048E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076260 -0.000075274 -0.000181635 2 6 -0.000014516 0.000042635 -0.000002303 3 6 0.000259789 0.000116557 0.000257971 4 6 0.000436315 0.000082982 0.000312733 5 6 0.000421658 -0.000062878 0.000202023 6 6 0.000146965 -0.000117553 -0.000038114 7 1 0.000039557 0.000026292 0.000045636 8 1 -0.000030569 -0.000004773 -0.000031091 9 1 -0.000014922 0.000009678 -0.000005757 10 6 0.000351188 0.000226496 0.000484511 11 6 0.000656615 0.000152000 0.000511127 12 1 0.000051202 -0.000013230 0.000027569 13 1 0.000008101 -0.000018107 -0.000010577 14 1 0.000070467 0.000005108 0.000056212 15 16 -0.001315188 0.000072278 -0.000962316 16 8 -0.001114402 0.000163770 -0.000587267 17 8 0.000044686 -0.000648793 -0.000175328 18 1 0.000057593 0.000020403 0.000050424 19 1 0.000021722 0.000022408 0.000046180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315188 RMS 0.000341050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702611 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.65346 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747006 -1.166307 -0.500033 2 6 0 1.623679 -1.551588 0.136274 3 6 0 0.709444 -0.583054 0.764990 4 6 0 1.061350 0.855882 0.645500 5 6 0 2.304615 1.189890 -0.068548 6 6 0 3.097955 0.244236 -0.607755 7 1 0 -1.073589 -0.366293 1.939863 8 1 0 3.427834 -1.886070 -0.953027 9 1 0 1.351642 -2.603173 0.224785 10 6 0 -0.395077 -1.012690 1.402060 11 6 0 0.285748 1.837731 1.137392 12 1 0 2.549655 2.250087 -0.143423 13 1 0 4.016123 0.493327 -1.136370 14 1 0 0.519541 2.887905 1.031235 15 16 0 -2.124636 -0.139363 -0.742243 16 8 0 -1.694996 1.205748 -0.772157 17 8 0 -3.234250 -0.812224 -0.186241 18 1 0 -0.646253 1.668928 1.658041 19 1 0 -0.663929 -2.055600 1.488727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.603266 3.454434 2.146280 2.779758 4.227018 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089802 2.187492 3.496616 3.921928 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186609 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872681 4.661457 3.486331 2.138099 2.698012 15 S 4.984593 4.100736 3.240466 3.614810 4.673226 16 O 5.043022 4.409280 3.368080 3.119231 4.061059 17 O 5.999939 4.924444 4.063260 4.682580 5.890784 18 H 4.920371 4.223753 2.776126 2.145272 3.452276 19 H 4.047281 2.704868 2.139706 3.487742 4.665893 6 7 8 9 10 6 C 0.000000 7 H 4.925940 0.000000 8 H 2.183171 5.562495 0.000000 9 H 3.442451 3.718450 2.492399 0.000000 10 C 4.221433 1.080481 4.574263 2.639439 0.000000 11 C 3.673319 2.710993 5.301816 4.657318 2.942529 12 H 2.130651 4.930864 4.305165 5.012478 4.658935 13 H 1.088352 6.008937 2.457891 4.305869 5.307579 14 H 4.040235 3.735435 5.931805 5.612013 4.023516 15 S 5.238386 2.889618 5.824546 4.369211 2.890001 16 O 4.891207 3.195702 5.986270 4.978330 3.367265 17 O 6.433553 3.063924 6.791500 4.940328 3.259415 18 H 4.602464 2.098610 6.004488 4.929163 2.705493 19 H 4.882239 1.795857 4.767959 2.441293 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570898 2.494529 0.000000 14 H 1.081108 2.430637 4.760105 0.000000 15 S 3.640313 5.283659 6.185834 4.393319 0.000000 16 O 2.822964 4.416221 5.766894 3.314521 1.412377 17 O 4.600506 6.544703 7.427995 5.409635 1.411781 18 H 1.080832 3.714411 5.561342 1.799408 3.349163 19 H 4.022853 5.615155 5.940626 5.103738 3.283726 16 17 18 19 16 O 0.000000 17 O 2.604767 0.000000 18 H 2.687054 4.031776 0.000000 19 H 4.100132 3.310295 3.728416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427408 0.6173482 0.5508832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9703939966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114118674101E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069627 -0.000070527 -0.000161306 2 6 -0.000017169 0.000041081 -0.000002466 3 6 0.000239620 0.000109743 0.000235911 4 6 0.000406810 0.000077876 0.000288565 5 6 0.000392568 -0.000060935 0.000183092 6 6 0.000139300 -0.000111946 -0.000030640 7 1 0.000037281 0.000024366 0.000042626 8 1 -0.000028319 -0.000004292 -0.000027529 9 1 -0.000014427 0.000009595 -0.000005487 10 6 0.000321292 0.000213889 0.000439889 11 6 0.000615379 0.000140452 0.000472115 12 1 0.000047531 -0.000012791 0.000024742 13 1 0.000007873 -0.000017220 -0.000009093 14 1 0.000065714 0.000004585 0.000051081 15 16 -0.001222273 0.000063511 -0.000892485 16 8 -0.001056012 0.000155616 -0.000532119 17 8 0.000060400 -0.000603391 -0.000165710 18 1 0.000054831 0.000019086 0.000047526 19 1 0.000019228 0.000021304 0.000041289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222273 RMS 0.000317399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007082963 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.92270 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745626 -1.167842 -0.503253 2 6 0 1.623351 -1.550885 0.136166 3 6 0 0.714103 -0.580787 0.769829 4 6 0 1.069555 0.857494 0.651320 5 6 0 2.312446 1.188876 -0.064799 6 6 0 3.101019 0.241836 -0.608482 7 1 0 -1.065199 -0.360125 1.949004 8 1 0 3.422426 -1.888701 -0.960472 9 1 0 1.348189 -2.601780 0.223317 10 6 0 -0.388587 -1.008353 1.411082 11 6 0 0.298252 1.840630 1.147076 12 1 0 2.561098 2.248372 -0.137479 13 1 0 4.018675 0.489061 -1.138885 14 1 0 0.535410 2.890265 1.043521 15 16 0 -2.133579 -0.138657 -0.749204 16 8 0 -1.711127 1.208224 -0.780177 17 8 0 -3.233971 -0.821941 -0.188398 18 1 0 -0.633409 1.673365 1.668818 19 1 0 -0.659574 -2.050632 1.498358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.603081 3.454358 2.145940 2.779163 4.226499 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921973 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186653 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.872966 4.661622 3.486407 2.138058 2.698324 15 S 4.992630 4.110084 3.257642 3.635086 4.690191 16 O 5.058164 4.423925 3.388925 3.147123 4.086720 17 O 5.997863 4.922426 4.069845 4.695312 5.900966 18 H 4.920186 4.223479 2.775819 2.145002 3.452277 19 H 4.047364 2.705007 2.139670 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925491 0.000000 8 H 2.183206 5.562407 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710242 5.301899 4.657328 2.942473 12 H 2.130621 4.930284 4.305180 5.012514 4.658856 13 H 1.088366 6.008490 2.457864 4.305855 5.307404 14 H 4.040500 3.734553 5.932062 5.612121 4.023443 15 S 5.250295 2.910466 5.828935 4.374412 2.910018 16 O 4.911225 3.213311 5.998068 4.988241 3.385844 17 O 6.437405 3.079827 6.785403 4.932902 3.269448 18 H 4.602317 2.097625 6.004272 4.928800 2.705176 19 H 4.882238 1.795947 4.768102 2.441436 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570985 2.494498 0.000000 14 H 1.081065 2.431090 4.760443 0.000000 15 S 3.664322 5.302085 6.196459 4.417208 0.000000 16 O 2.855143 4.443745 5.785888 3.346948 1.411919 17 O 4.620538 6.558371 7.431219 5.431973 1.411468 18 H 1.080825 3.714595 5.561264 1.799438 3.373539 19 H 4.022779 5.615169 5.940632 5.103658 3.298466 16 17 18 19 16 O 0.000000 17 O 2.605922 0.000000 18 H 2.715770 4.054470 0.000000 19 H 4.113104 3.313962 3.727988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333400 0.6140314 0.5487651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6231736982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115639845975E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063743 -0.000066098 -0.000143400 2 6 -0.000018609 0.000039285 -0.000001607 3 6 0.000221585 0.000102771 0.000216924 4 6 0.000379109 0.000072752 0.000266668 5 6 0.000364874 -0.000058979 0.000165657 6 6 0.000131092 -0.000106351 -0.000025103 7 1 0.000035224 0.000022497 0.000039891 8 1 -0.000026262 -0.000003842 -0.000024395 9 1 -0.000013799 0.000009443 -0.000005074 10 6 0.000295361 0.000201143 0.000401674 11 6 0.000576190 0.000129208 0.000436245 12 1 0.000044046 -0.000012325 0.000022156 13 1 0.000007491 -0.000016332 -0.000007932 14 1 0.000061234 0.000004059 0.000046472 15 16 -0.001138234 0.000057553 -0.000830812 16 8 -0.000999809 0.000147665 -0.000481965 17 8 0.000074976 -0.000560404 -0.000157177 18 1 0.000052094 0.000017765 0.000044587 19 1 0.000017181 0.000020191 0.000037190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138234 RMS 0.000295793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536862 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.19194 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744271 -1.169391 -0.506332 2 6 0 1.622979 -1.550171 0.136080 3 6 0 0.718739 -0.578506 0.774618 4 6 0 1.077775 0.859083 0.657085 5 6 0 2.320252 1.187823 -0.061152 6 6 0 3.104110 0.239391 -0.609152 7 1 0 -1.056733 -0.353979 1.958254 8 1 0 3.417075 -1.891352 -0.967643 9 1 0 1.344657 -2.600354 0.221869 10 6 0 -0.382174 -1.003987 1.419963 11 6 0 0.310791 1.843514 1.156685 12 1 0 2.572482 2.246601 -0.131759 13 1 0 4.021276 0.484729 -1.141302 14 1 0 0.551263 2.892588 1.055542 15 16 0 -2.142498 -0.137943 -0.756194 16 8 0 -1.727495 1.210789 -0.787976 17 8 0 -3.233455 -0.831694 -0.190561 18 1 0 -0.620387 1.677824 1.679778 19 1 0 -0.655379 -2.045624 1.507711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.602902 3.454280 2.145625 2.778611 4.226013 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214860 3.778965 2.485674 1.344235 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.873234 4.661770 3.486468 2.138020 2.698621 15 S 5.000682 4.119388 3.274776 3.655349 4.707110 16 O 5.073585 4.438745 3.409888 3.175128 4.112549 17 O 5.995578 4.920148 4.076213 4.707859 5.910910 18 H 4.920023 4.223227 2.775535 2.144759 3.452288 19 H 4.047441 2.705136 2.139641 3.487794 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.925066 0.000000 8 H 2.183239 5.562315 0.000000 9 H 3.442445 3.718590 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709540 5.301980 4.657330 2.942410 12 H 2.130592 4.929743 4.305194 5.012543 4.658772 13 H 1.088379 6.008065 2.457840 4.305841 5.307233 14 H 4.040754 3.733729 5.932305 5.612210 4.023358 15 S 5.262214 2.931516 5.833353 4.379535 2.929920 16 O 4.931531 3.231130 6.010172 4.998272 3.404426 17 O 6.441054 3.095761 6.779106 4.925177 3.279218 18 H 4.602191 2.096704 6.004078 4.928458 2.704877 19 H 4.882229 1.796033 4.768235 2.441570 1.080438 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571076 2.494469 0.000000 14 H 1.081024 2.431525 4.760767 0.000000 15 S 3.688347 5.320433 6.207104 4.441042 0.000000 16 O 2.887327 4.471390 5.805202 3.379311 1.411494 17 O 4.640419 6.571777 7.434245 5.454093 1.411176 18 H 1.080820 3.714779 5.561205 1.799468 3.398204 19 H 4.022697 5.615171 5.940628 5.103565 3.313010 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 2.744744 4.077250 0.000000 19 H 4.125995 3.317262 3.727585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240953 0.6107468 0.5466467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2797917022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117056937374E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058573 -0.000061980 -0.000127678 2 6 -0.000019000 0.000037270 0.000000089 3 6 0.000205512 0.000095659 0.000200702 4 6 0.000353093 0.000067581 0.000246710 5 6 0.000338611 -0.000057069 0.000149682 6 6 0.000122482 -0.000100765 -0.000021169 7 1 0.000033370 0.000020681 0.000037418 8 1 -0.000024404 -0.000003409 -0.000021651 9 1 -0.000013069 0.000009223 -0.000004550 10 6 0.000272989 0.000188321 0.000369103 11 6 0.000538656 0.000118353 0.000402781 12 1 0.000040751 -0.000011844 0.000019808 13 1 0.000006984 -0.000015444 -0.000007036 14 1 0.000056970 0.000003554 0.000042263 15 16 -0.001062166 0.000053900 -0.000776230 16 8 -0.000945636 0.000140060 -0.000435846 17 8 0.000088547 -0.000519613 -0.000149784 18 1 0.000049353 0.000016456 0.000041608 19 1 0.000015532 0.000019067 0.000033782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062166 RMS 0.000275980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069240 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.46118 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742935 -1.170953 -0.509281 2 6 0 1.622581 -1.549454 0.136037 3 6 0 0.723365 -0.576225 0.779385 4 6 0 1.086000 0.860641 0.662798 5 6 0 2.328017 1.186731 -0.057609 6 6 0 3.107207 0.236906 -0.609787 7 1 0 -1.048176 -0.347874 1.967640 8 1 0 3.411775 -1.894019 -0.974565 9 1 0 1.341081 -2.598908 0.220480 10 6 0 -0.375806 -0.999617 1.428758 11 6 0 0.323336 1.846369 1.166199 12 1 0 2.583783 2.244776 -0.126263 13 1 0 4.023891 0.480343 -1.143662 14 1 0 0.567062 2.894865 1.067286 15 16 0 -2.151403 -0.137203 -0.763237 16 8 0 -1.744077 1.213444 -0.795540 17 8 0 -3.232690 -0.841468 -0.192735 18 1 0 -0.607238 1.682280 1.690857 19 1 0 -0.651290 -2.040601 1.516869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472977 0.000000 4 C 2.871685 2.524669 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602729 3.454201 2.145333 2.778098 4.225557 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214964 3.779006 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963322 3.469745 2.134123 14 H 4.873486 4.661901 3.486515 2.137984 2.698902 15 S 5.008760 4.128693 3.291916 3.675601 4.723972 16 O 5.089260 4.453743 3.430973 3.203210 4.138503 17 O 5.993068 4.917621 4.082370 4.720191 5.920584 18 H 4.919879 4.222992 2.775272 2.144540 3.452307 19 H 4.047510 2.705256 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924663 0.000000 8 H 2.183269 5.562220 0.000000 9 H 3.442439 3.718638 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639198 0.000000 11 C 3.673477 2.708885 5.302059 4.657325 2.942341 12 H 2.130566 4.929239 4.305208 5.012566 4.658685 13 H 1.088391 6.007662 2.457819 4.305827 5.307067 14 H 4.040997 3.732960 5.932534 5.612284 4.023264 15 S 5.274133 2.952826 5.837809 4.384648 2.949804 16 O 4.952079 3.249178 6.022556 5.008445 3.423055 17 O 6.444464 3.111745 6.772594 4.917186 3.288775 18 H 4.602083 2.095844 6.003903 4.928136 2.704593 19 H 4.882213 1.796117 4.768357 2.441695 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431941 4.761079 0.000000 15 S 3.712359 5.338684 6.217744 4.464785 0.000000 16 O 2.919454 4.499106 5.824781 3.411548 1.411100 17 O 4.660096 6.584884 7.437030 5.475944 1.410902 18 H 1.080815 3.714962 5.561161 1.799496 3.423089 19 H 4.022611 5.615162 5.940615 5.103463 3.327483 16 17 18 19 16 O 0.000000 17 O 2.608066 0.000000 18 H 2.773874 4.100027 0.000000 19 H 4.138868 3.320285 3.727204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149856 0.6074945 0.5445306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9402139636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118377848772E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054046 -0.000058158 -0.000113893 2 6 -0.000018527 0.000035067 0.000002403 3 6 0.000191204 0.000088418 0.000186894 4 6 0.000328635 0.000062370 0.000228382 5 6 0.000313765 -0.000055229 0.000135067 6 6 0.000113648 -0.000095228 -0.000018480 7 1 0.000031720 0.000018923 0.000035222 8 1 -0.000022732 -0.000002990 -0.000019245 9 1 -0.000012261 0.000008938 -0.000003943 10 6 0.000253831 0.000175486 0.000341487 11 6 0.000502517 0.000107961 0.000371191 12 1 0.000037645 -0.000011363 0.000017686 13 1 0.000006387 -0.000014561 -0.000006347 14 1 0.000052884 0.000003088 0.000038366 15 16 -0.000993233 0.000052148 -0.000727784 16 8 -0.000893445 0.000132895 -0.000393036 17 8 0.000101183 -0.000480869 -0.000143547 18 1 0.000046596 0.000015175 0.000038606 19 1 0.000014229 0.000017928 0.000030973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993233 RMS 0.000257757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692607 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.73042 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741616 -1.172529 -0.512110 2 6 0 1.622174 -1.548743 0.136058 3 6 0 0.727994 -0.573961 0.784157 4 6 0 1.094218 0.862158 0.668460 5 6 0 2.335725 1.185600 -0.054173 6 6 0 3.110290 0.234385 -0.610407 7 1 0 -1.039506 -0.341836 1.977199 8 1 0 3.406519 -1.896695 -0.981265 9 1 0 1.337495 -2.597452 0.219189 10 6 0 -0.369446 -0.995265 1.437526 11 6 0 0.335854 1.849183 1.175592 12 1 0 2.594980 2.242900 -0.120988 13 1 0 4.026490 0.475916 -1.146002 14 1 0 0.582764 2.897087 1.078724 15 16 0 -2.160305 -0.136416 -0.770355 16 8 0 -1.760849 1.216193 -0.802849 17 8 0 -3.231663 -0.851255 -0.194932 18 1 0 -0.594017 1.686711 1.701988 19 1 0 -0.647250 -2.035590 1.525918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602563 3.454122 2.145061 2.777620 4.225128 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781439 11 C 4.215064 3.779041 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873722 4.662016 3.486551 2.137952 2.699170 15 S 5.016876 4.138043 3.309112 3.695843 4.740772 16 O 5.105165 4.468922 3.452185 3.231331 4.164537 17 O 5.990316 4.914853 4.088324 4.732280 5.929958 18 H 4.919748 4.222772 2.775025 2.144343 3.452332 19 H 4.047572 2.705368 2.139594 3.487820 4.665928 6 7 8 9 10 6 C 0.000000 7 H 4.924281 0.000000 8 H 2.183297 5.562124 0.000000 9 H 3.442431 3.718674 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639128 0.000000 11 C 3.673535 2.708274 5.302133 4.657312 2.942268 12 H 2.130542 4.928766 4.305220 5.012584 4.658595 13 H 1.088402 6.007279 2.457801 4.305813 5.306904 14 H 4.041229 3.732243 5.932747 5.612342 4.023164 15 S 5.286043 2.974465 5.842310 4.389818 2.969771 16 O 4.972824 3.267484 6.035196 5.018784 3.441777 17 O 6.447605 3.127813 6.765850 4.908962 3.298173 18 H 4.601990 2.095043 6.003743 4.927828 2.704324 19 H 4.882190 1.796197 4.768469 2.441812 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571263 2.494415 0.000000 14 H 1.080949 2.432341 4.761378 0.000000 15 S 3.736324 5.356824 6.228361 4.488392 0.000000 16 O 2.951452 4.526843 5.844575 3.443580 1.410734 17 O 4.679517 6.597654 7.439536 5.497465 1.410644 18 H 1.080810 3.715144 5.561128 1.799522 3.448120 19 H 4.022522 5.615143 5.940594 5.103354 3.342016 16 17 18 19 16 O 0.000000 17 O 2.609061 0.000000 18 H 2.803050 4.122712 0.000000 19 H 4.151789 3.323127 3.726843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059904 0.6042748 0.5424189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6043836358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119609637678E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050067 -0.000054628 -0.000101803 2 6 -0.000017373 0.000032702 0.000005145 3 6 0.000178457 0.000081095 0.000175155 4 6 0.000305639 0.000057118 0.000211429 5 6 0.000290326 -0.000053483 0.000121725 6 6 0.000104771 -0.000089779 -0.000016737 7 1 0.000030260 0.000017222 0.000033285 8 1 -0.000021228 -0.000002584 -0.000017130 9 1 -0.000011405 0.000008597 -0.000003284 10 6 0.000237605 0.000162707 0.000318246 11 6 0.000467599 0.000098100 0.000341097 12 1 0.000034723 -0.000010888 0.000015775 13 1 0.000005734 -0.000013688 -0.000005817 14 1 0.000048958 0.000002673 0.000034725 15 16 -0.000930784 0.000051966 -0.000684608 16 8 -0.000843247 0.000126231 -0.000353020 17 8 0.000112979 -0.000444073 -0.000138471 18 1 0.000043818 0.000013941 0.000035601 19 1 0.000013237 0.000016772 0.000028688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930784 RMS 0.000240968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415124 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 6.99966 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740310 -1.174117 -0.514829 2 6 0 1.621775 -1.548047 0.136163 3 6 0 0.732641 -0.571728 0.788963 4 6 0 1.102416 0.863625 0.674069 5 6 0 2.343361 1.184427 -0.050844 6 6 0 3.113343 0.231833 -0.611030 7 1 0 -1.030693 -0.335887 1.986975 8 1 0 3.401302 -1.899376 -0.987766 9 1 0 1.333934 -2.596001 0.218028 10 6 0 -0.363052 -0.990958 1.446330 11 6 0 0.348307 1.851942 1.184830 12 1 0 2.606054 2.240974 -0.115932 13 1 0 4.029045 0.471457 -1.148351 14 1 0 0.598319 2.899245 1.089819 15 16 0 -2.169214 -0.135562 -0.777574 16 8 0 -1.777790 1.219042 -0.809878 17 8 0 -3.230360 -0.861044 -0.197164 18 1 0 -0.580781 1.691098 1.713095 19 1 0 -0.643194 -2.030619 1.534952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.602403 3.454045 2.144808 2.777176 4.224725 8 H 1.089302 2.133861 3.470038 3.959892 3.392182 9 H 2.129959 1.089845 2.187509 3.497225 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215158 3.779067 2.485679 1.343997 2.439817 12 H 3.440929 3.922886 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.873941 4.662116 3.486576 2.137922 2.699423 15 S 5.025044 4.147485 3.326416 3.716074 4.757504 16 O 5.121279 4.484286 3.473531 3.259448 4.190610 17 O 5.987305 4.911853 4.094084 4.744099 5.939000 18 H 4.919629 4.222562 2.774794 2.144164 3.452362 19 H 4.047628 2.705471 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923918 0.000000 8 H 2.183324 5.562028 0.000000 9 H 3.442423 3.718702 2.492636 0.000000 10 C 4.220577 1.080351 4.573883 2.639062 0.000000 11 C 3.673593 2.707707 5.302201 4.657291 2.942193 12 H 2.130520 4.928322 4.305231 5.012598 4.658502 13 H 1.088413 6.006914 2.457784 4.305800 5.306745 14 H 4.041450 3.731574 5.932945 5.612385 4.023060 15 S 5.297936 2.996514 5.846869 4.395114 2.989929 16 O 4.993726 3.286084 6.048071 5.029311 3.460644 17 O 6.450444 3.144008 6.758855 4.900534 3.307477 18 H 4.601908 2.094302 6.003594 4.927532 2.704070 19 H 4.882161 1.796273 4.768571 2.441921 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571356 2.494390 0.000000 14 H 1.080914 2.432726 4.761663 0.000000 15 S 3.760202 5.374838 6.238939 4.511813 0.000000 16 O 2.983238 4.554557 5.864535 3.475316 1.410393 17 O 4.698623 6.610056 7.441725 5.518594 1.410400 18 H 1.080805 3.715322 5.561105 1.799546 3.473218 19 H 4.022430 5.615117 5.940565 5.103240 3.356748 16 17 18 19 16 O 0.000000 17 O 2.610007 0.000000 18 H 2.832147 4.145212 0.000000 19 H 4.164833 3.325892 3.726501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970902 0.6010877 0.5403138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2722338600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120758756938E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046545 -0.000051385 -0.000091170 2 6 -0.000015705 0.000030212 0.000008130 3 6 0.000167095 0.000073714 0.000165202 4 6 0.000284011 0.000051845 0.000195611 5 6 0.000268270 -0.000051837 0.000109549 6 6 0.000096036 -0.000084474 -0.000015646 7 1 0.000028995 0.000015580 0.000031603 8 1 -0.000019879 -0.000002191 -0.000015271 9 1 -0.000010527 0.000008208 -0.000002607 10 6 0.000224036 0.000150064 0.000298830 11 6 0.000433829 0.000088830 0.000312287 12 1 0.000031982 -0.000010424 0.000014053 13 1 0.000005055 -0.000012835 -0.000005401 14 1 0.000045175 0.000002319 0.000031291 15 16 -0.000874260 0.000053036 -0.000645938 16 8 -0.000795133 0.000120115 -0.000315469 17 8 0.000124019 -0.000409142 -0.000134540 18 1 0.000041027 0.000012762 0.000032626 19 1 0.000012517 0.000015602 0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874260 RMS 0.000225499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010249918 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.26890 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739015 -1.175721 -0.517448 2 6 0 1.621401 -1.547377 0.136367 3 6 0 0.737321 -0.569544 0.793828 4 6 0 1.110580 0.865032 0.679621 5 6 0 2.350912 1.183211 -0.047623 6 6 0 3.116349 0.229253 -0.611669 7 1 0 -1.021702 -0.330057 1.997021 8 1 0 3.396118 -1.902059 -0.994093 9 1 0 1.330425 -2.594566 0.217024 10 6 0 -0.356582 -0.986723 1.455235 11 6 0 0.360654 1.854636 1.193872 12 1 0 2.616984 2.238999 -0.111090 13 1 0 4.031534 0.466978 -1.150732 14 1 0 0.613671 2.901331 1.100524 15 16 0 -2.178145 -0.134620 -0.784915 16 8 0 -1.794878 1.222000 -0.816598 17 8 0 -3.228766 -0.870826 -0.199444 18 1 0 -0.567591 1.695422 1.724099 19 1 0 -0.639056 -2.025719 1.544063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525031 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 4.602250 3.453968 2.144572 2.776762 4.224343 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497306 3.922121 10 C 3.675585 2.442573 1.344664 2.486592 3.781233 11 C 4.215244 3.779086 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.874143 4.662201 3.486592 2.137894 2.699663 15 S 5.033278 4.157065 3.343879 3.736292 4.774163 16 O 5.137582 4.499839 3.495016 3.287519 4.216681 17 O 5.984021 4.908626 4.099660 4.755616 5.947682 18 H 4.919517 4.222360 2.774576 2.144001 3.452394 19 H 4.047677 2.705565 2.139559 3.487826 4.665898 6 7 8 9 10 6 C 0.000000 7 H 4.923572 0.000000 8 H 2.183348 5.561932 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220419 1.080337 4.573817 2.639000 0.000000 11 C 3.673650 2.707183 5.302263 4.657262 2.942118 12 H 2.130499 4.927902 4.305241 5.012609 4.658406 13 H 1.088424 6.006564 2.457768 4.305787 5.306588 14 H 4.041658 3.730955 5.933126 5.612415 4.022956 15 S 5.309810 3.019060 5.851495 4.400600 3.010389 16 O 5.014748 3.305016 6.061162 5.040047 3.479709 17 O 6.452952 3.160383 6.751592 4.891928 3.316751 18 H 4.601835 2.093625 6.003451 4.927245 2.703833 19 H 4.882125 1.796346 4.768664 2.442023 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080880 2.433095 4.761934 0.000000 15 S 3.783945 5.392714 6.249468 4.534987 0.000000 16 O 3.014721 4.582200 5.884623 3.506654 1.410075 17 O 4.717352 6.622054 7.443563 5.539260 1.410170 18 H 1.080800 3.715496 5.561087 1.799568 3.498298 19 H 4.022339 5.615082 5.940528 5.103124 3.371823 16 17 18 19 16 O 0.000000 17 O 2.610906 0.000000 18 H 2.861032 4.167433 0.000000 19 H 4.178077 3.328693 3.726179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882671 0.5979334 0.5382170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9436990187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121831253185E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043395 -0.000048425 -0.000081797 2 6 -0.000013670 0.000027627 0.000011211 3 6 0.000156932 0.000066317 0.000156774 4 6 0.000263702 0.000046586 0.000180786 5 6 0.000247582 -0.000050291 0.000098460 6 6 0.000087589 -0.000079370 -0.000015005 7 1 0.000027918 0.000013997 0.000030153 8 1 -0.000018664 -0.000001814 -0.000013630 9 1 -0.000009645 0.000007780 -0.000001936 10 6 0.000212892 0.000137650 0.000282755 11 6 0.000401189 0.000080188 0.000284629 12 1 0.000029417 -0.000009970 0.000012507 13 1 0.000004379 -0.000012008 -0.000005062 14 1 0.000041537 0.000002034 0.000028046 15 16 -0.000823181 0.000055098 -0.000611097 16 8 -0.000749236 0.000114561 -0.000280208 17 8 0.000134377 -0.000376033 -0.000131724 18 1 0.000038238 0.000011650 0.000029711 19 1 0.000012040 0.000014420 0.000025426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823181 RMS 0.000211267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011205374 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.53814 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737731 -1.177340 -0.519976 2 6 0 1.621066 -1.546743 0.136685 3 6 0 0.742049 -0.567424 0.798778 4 6 0 1.118693 0.866370 0.685110 5 6 0 2.358363 1.181952 -0.044512 6 6 0 3.119297 0.226648 -0.612333 7 1 0 -1.012495 -0.324374 2.007394 8 1 0 3.390963 -1.904738 -1.000268 9 1 0 1.326998 -2.593164 0.216202 10 6 0 -0.349990 -0.982587 1.464306 11 6 0 0.372849 1.857253 1.202675 12 1 0 2.627751 2.236976 -0.106459 13 1 0 4.033940 0.462488 -1.153162 14 1 0 0.628758 2.903340 1.110780 15 16 0 -2.187106 -0.133567 -0.792398 16 8 0 -1.812094 1.225074 -0.822979 17 8 0 -3.226868 -0.880591 -0.201791 18 1 0 -0.554513 1.699665 1.734920 19 1 0 -0.634765 -2.020922 1.553348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473128 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436440 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468809 1.346865 7 H 4.602102 3.453894 2.144352 2.776377 4.223981 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497376 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781128 11 C 4.215323 3.779096 2.485659 1.343877 2.440035 12 H 3.441024 3.922889 3.498569 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874329 4.662272 3.486601 2.137868 2.699891 15 S 5.041596 4.166826 3.361550 3.756489 4.790742 16 O 5.154058 4.515586 3.516645 3.315496 4.242709 17 O 5.980446 4.905180 4.105059 4.766798 5.955973 18 H 4.919408 4.222164 2.774370 2.143852 3.452427 19 H 4.047719 2.705652 2.139544 3.487823 4.665873 6 7 8 9 10 6 C 0.000000 7 H 4.923241 0.000000 8 H 2.183370 5.561836 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220264 1.080325 4.573753 2.638942 0.000000 11 C 3.673704 2.706704 5.302315 4.657225 2.942046 12 H 2.130479 4.927502 4.305251 5.012616 4.658307 13 H 1.088433 6.006227 2.457754 4.305775 5.306432 14 H 4.041854 3.730384 5.933289 5.612430 4.022854 15 S 5.321663 3.042195 5.856203 4.406339 3.031261 16 O 5.035856 3.324328 6.074452 5.051014 3.499027 17 O 6.455101 3.176999 6.744044 4.883167 3.326065 18 H 4.601766 2.093018 6.003312 4.926964 2.703616 19 H 4.882082 1.796417 4.768746 2.442118 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433451 4.762190 0.000000 15 S 3.807499 5.410437 6.259940 4.557848 0.000000 16 O 3.045800 4.609725 5.904801 3.537479 1.409778 17 O 4.735639 6.633616 7.445018 5.559391 1.409953 18 H 1.080795 3.715667 5.561072 1.799587 3.523271 19 H 4.022250 5.615039 5.940482 5.103010 3.387388 16 17 18 19 16 O 0.000000 17 O 2.611759 0.000000 18 H 2.889566 4.189279 0.000000 19 H 4.191601 3.331646 3.725879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795052 0.5948122 0.5361303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6187290865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122832915586E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040559 -0.000045752 -0.000073506 2 6 -0.000011381 0.000024976 0.000014259 3 6 0.000147810 0.000058961 0.000149665 4 6 0.000244655 0.000041371 0.000166835 5 6 0.000228243 -0.000048842 0.000088366 6 6 0.000079557 -0.000074509 -0.000014633 7 1 0.000027021 0.000012478 0.000028911 8 1 -0.000017569 -0.000001455 -0.000012179 9 1 -0.000008782 0.000007327 -0.000001292 10 6 0.000203945 0.000125551 0.000269553 11 6 0.000369730 0.000072204 0.000258108 12 1 0.000027026 -0.000009527 0.000011124 13 1 0.000003728 -0.000011215 -0.000004771 14 1 0.000038043 0.000001819 0.000024969 15 16 -0.000777104 0.000057920 -0.000579493 16 8 -0.000705727 0.000109556 -0.000247174 17 8 0.000144114 -0.000344709 -0.000129971 18 1 0.000035475 0.000010612 0.000026893 19 1 0.000011772 0.000013235 0.000024335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777104 RMS 0.000198209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012294592 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.80737 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736456 -1.178976 -0.522416 2 6 0 1.620785 -1.546157 0.137129 3 6 0 0.746837 -0.565387 0.803835 4 6 0 1.126739 0.867628 0.690524 5 6 0 2.365700 1.180646 -0.041512 6 6 0 3.122176 0.224022 -0.613029 7 1 0 -1.003028 -0.318868 2.018152 8 1 0 3.385837 -1.907412 -1.006307 9 1 0 1.323678 -2.591807 0.215577 10 6 0 -0.343230 -0.978578 1.473608 11 6 0 0.384844 1.859783 1.211187 12 1 0 2.638335 2.234905 -0.102038 13 1 0 4.036249 0.457995 -1.155647 14 1 0 0.643513 2.905266 1.120525 15 16 0 -2.196109 -0.132381 -0.800038 16 8 0 -1.829416 1.228277 -0.828989 17 8 0 -3.224651 -0.890330 -0.204221 18 1 0 -0.541610 1.703812 1.745475 19 1 0 -0.630251 -2.016260 1.562900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468855 1.346854 7 H 4.601958 3.453821 2.144147 2.776019 4.223635 8 H 1.089249 2.133860 3.470153 3.960253 3.392286 9 H 2.129945 1.089868 2.187503 3.497435 3.922155 10 C 3.675424 2.442473 1.344458 2.486465 3.781023 11 C 4.215391 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874495 4.662327 3.486603 2.137844 2.700106 15 S 5.050013 4.176808 3.379473 3.776653 4.807233 16 O 5.170691 4.531529 3.538422 3.343328 4.268651 17 O 5.976568 4.901518 4.110290 4.777612 5.963844 18 H 4.919301 4.221970 2.774175 2.143715 3.452460 19 H 4.047753 2.705732 2.139529 3.487817 4.665840 6 7 8 9 10 6 C 0.000000 7 H 4.922922 0.000000 8 H 2.183390 5.561741 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220111 1.080314 4.573691 2.638888 0.000000 11 C 3.673754 2.706272 5.302358 4.657178 2.941981 12 H 2.130462 4.927118 4.305259 5.012619 4.658204 13 H 1.088442 6.005900 2.457741 4.305762 5.306275 14 H 4.042036 3.729863 5.933433 5.612430 4.022757 15 S 5.333493 3.066009 5.861007 4.412386 3.052651 16 O 5.057018 3.344068 6.087926 5.062229 3.518652 17 O 6.456866 3.193919 6.736196 4.874274 3.335489 18 H 4.601701 2.092486 6.003173 4.926686 2.703421 19 H 4.882032 1.796484 4.768819 2.442207 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433795 4.762431 0.000000 15 S 3.830804 5.427991 6.270349 4.580318 0.000000 16 O 3.076372 4.637085 5.925037 3.567671 1.409500 17 O 4.753415 6.644707 7.446063 5.578906 1.409746 18 H 1.080790 3.715833 5.561058 1.799603 3.548042 19 H 4.022167 5.614987 5.940426 5.102900 3.403584 16 17 18 19 16 O 0.000000 17 O 2.612568 0.000000 18 H 2.917609 4.210653 0.000000 19 H 4.205490 3.334868 3.725604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707915 0.5917249 0.5340555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2973048720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123769368210E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037975 -0.000043355 -0.000066149 2 6 -0.000008969 0.000022306 0.000017195 3 6 0.000139600 0.000051692 0.000143681 4 6 0.000226847 0.000036234 0.000153695 5 6 0.000210239 -0.000047482 0.000079216 6 6 0.000072032 -0.000069943 -0.000014409 7 1 0.000026300 0.000011025 0.000027852 8 1 -0.000016583 -0.000001119 -0.000010898 9 1 -0.000007946 0.000006856 -0.000000683 10 6 0.000196953 0.000113870 0.000258787 11 6 0.000339529 0.000064890 0.000232761 12 1 0.000024805 -0.000009094 0.000009885 13 1 0.000003119 -0.000010463 -0.000004516 14 1 0.000034705 0.000001668 0.000022063 15 16 -0.000735601 0.000061307 -0.000550591 16 8 -0.000664765 0.000105055 -0.000216387 17 8 0.000153274 -0.000315153 -0.000129212 18 1 0.000032753 0.000009651 0.000024188 19 1 0.000011683 0.000012056 0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735601 RMS 0.000186274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013519328 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.07661 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735193 -1.180632 -0.524775 2 6 0 1.620571 -1.545629 0.137709 3 6 0 0.751700 -0.563450 0.809019 4 6 0 1.134697 0.868798 0.695851 5 6 0 2.372907 1.179292 -0.038626 6 6 0 3.124977 0.221376 -0.613760 7 1 0 -0.993261 -0.313573 2.029354 8 1 0 3.380739 -1.910076 -1.012225 9 1 0 1.320487 -2.590510 0.215164 10 6 0 -0.336258 -0.974726 1.483200 11 6 0 0.396587 1.862217 1.219357 12 1 0 2.648715 2.232788 -0.097824 13 1 0 4.038450 0.453510 -1.158191 14 1 0 0.657866 2.907105 1.129694 15 16 0 -2.205159 -0.131041 -0.807845 16 8 0 -1.846824 1.231617 -0.834601 17 8 0 -3.222102 -0.900032 -0.206754 18 1 0 -0.528953 1.707848 1.755682 19 1 0 -0.625445 -2.011767 1.572806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872573 2.525282 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.601819 3.453752 2.143955 2.775687 4.223301 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497483 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215449 3.779089 2.485628 1.343781 2.440236 12 H 3.441105 3.922880 3.498568 2.186925 1.090610 13 H 2.184059 3.394415 3.963187 3.470118 2.134062 14 H 4.874643 4.662367 3.486601 2.137822 2.700310 15 S 5.058543 4.187045 3.397682 3.796765 4.823626 16 O 5.187467 4.547670 3.560348 3.370963 4.294467 17 O 5.972374 4.897646 4.115359 4.788022 5.971263 18 H 4.919192 4.221776 2.773993 2.143590 3.452492 19 H 4.047779 2.705804 2.139513 3.487808 4.665799 6 7 8 9 10 6 C 0.000000 7 H 4.922612 0.000000 8 H 2.183409 5.561645 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219958 1.080306 4.573629 2.638840 0.000000 11 C 3.673798 2.705889 5.302388 4.657121 2.941925 12 H 2.130445 4.926746 4.305266 5.012620 4.658095 13 H 1.088450 6.005579 2.457728 4.305751 5.306117 14 H 4.042203 3.729393 5.933555 5.612415 4.022668 15 S 5.345299 3.090584 5.865918 4.418791 3.074652 16 O 5.078205 3.364286 6.101573 5.073708 3.538639 17 O 6.458222 3.211206 6.728037 4.865269 3.345089 18 H 4.601636 2.092037 6.003030 4.926408 2.703254 19 H 4.881973 1.796549 4.768881 2.442291 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434128 4.762656 0.000000 15 S 3.853791 5.445357 6.280693 4.602315 0.000000 16 O 3.106331 4.664231 5.945302 3.597109 1.409240 17 O 4.770610 6.655293 7.446673 5.597726 1.409550 18 H 1.080785 3.715995 5.561042 1.799616 3.572513 19 H 4.022092 5.614924 5.940358 5.102796 3.420545 16 17 18 19 16 O 0.000000 17 O 2.613333 0.000000 18 H 2.945021 4.231459 0.000000 19 H 4.219824 3.338475 3.725357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621162 0.5886729 0.5319945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9794521075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124646104894E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035616 -0.000041239 -0.000059601 2 6 -0.000006511 0.000019645 0.000019946 3 6 0.000132135 0.000044578 0.000138671 4 6 0.000210242 0.000031229 0.000141339 5 6 0.000193552 -0.000046206 0.000070949 6 6 0.000065074 -0.000065695 -0.000014252 7 1 0.000025742 0.000009643 0.000026939 8 1 -0.000015690 -0.000000809 -0.000009758 9 1 -0.000007152 0.000006375 -0.000000125 10 6 0.000191684 0.000102709 0.000250015 11 6 0.000310693 0.000058233 0.000208649 12 1 0.000022753 -0.000008674 0.000008781 13 1 0.000002562 -0.000009755 -0.000004282 14 1 0.000031528 0.000001576 0.000019323 15 16 -0.000698236 0.000065083 -0.000523925 16 8 -0.000626490 0.000100984 -0.000187890 17 8 0.000161888 -0.000287341 -0.000129349 18 1 0.000030100 0.000008768 0.000021627 19 1 0.000011744 0.000010897 0.000022940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698236 RMS 0.000175414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014885633 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.34584 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733944 -1.182309 -0.527055 2 6 0 1.620435 -1.545170 0.138431 3 6 0 0.756646 -0.561630 0.814343 4 6 0 1.142548 0.869869 0.701077 5 6 0 2.379971 1.177888 -0.035855 6 6 0 3.127693 0.218713 -0.614528 7 1 0 -0.983155 -0.308517 2.041048 8 1 0 3.375671 -1.912728 -1.018033 9 1 0 1.317444 -2.589287 0.214971 10 6 0 -0.329033 -0.971059 1.493133 11 6 0 0.408026 1.864545 1.227135 12 1 0 2.658871 2.230626 -0.093815 13 1 0 4.040539 0.449039 -1.160791 14 1 0 0.671748 2.908852 1.138222 15 16 0 -2.214262 -0.129528 -0.815822 16 8 0 -1.864296 1.235104 -0.839791 17 8 0 -3.219210 -0.909684 -0.209408 18 1 0 -0.516605 1.711757 1.765464 19 1 0 -0.620280 -2.007476 1.583144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.601683 3.453685 2.143776 2.775378 4.222978 8 H 1.089213 2.133861 3.470211 3.960433 3.392344 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344279 2.486347 3.780805 11 C 4.215495 3.779070 2.485610 1.343740 2.440329 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470159 2.134054 14 H 4.874771 4.662392 3.486595 2.137802 2.700503 15 S 5.067196 4.197564 3.416203 3.816798 4.839903 16 O 5.204373 4.564010 3.582422 3.398350 4.320114 17 O 5.967853 4.893567 4.120272 4.797992 5.978203 18 H 4.919078 4.221581 2.773822 2.143474 3.452523 19 H 4.047796 2.705869 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 4.922309 0.000000 8 H 2.183426 5.561549 0.000000 9 H 3.442373 3.718766 2.492856 0.000000 10 C 4.219805 1.080300 4.573569 2.638797 0.000000 11 C 3.673837 2.705557 5.302404 4.657053 2.941881 12 H 2.130430 4.926382 4.305272 5.012618 4.657979 13 H 1.088458 6.005261 2.457716 4.305739 5.305954 14 H 4.042356 3.728976 5.933655 5.612383 4.022590 15 S 5.357077 3.115986 5.870949 4.425596 3.097343 16 O 5.099387 3.385027 6.115380 5.085466 3.559033 17 O 6.459148 3.228916 6.719556 4.856171 3.354927 18 H 4.601571 2.091679 6.002879 4.926129 2.703118 19 H 4.881903 1.796612 4.768933 2.442371 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080755 2.434453 4.762866 0.000000 15 S 3.876390 5.462513 6.290968 4.623753 0.000000 16 O 3.135574 4.691118 5.965569 3.625670 1.408996 17 O 4.787154 6.665339 7.446826 5.615770 1.409363 18 H 1.080780 3.716153 5.561024 1.799625 3.596583 19 H 4.022027 5.614849 5.940276 5.102702 3.438387 16 17 18 19 16 O 0.000000 17 O 2.614056 0.000000 18 H 2.971670 4.251605 0.000000 19 H 4.234680 3.342578 3.725142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534733 0.5856580 0.5299497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6652535681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125468466783E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033455 -0.000039379 -0.000053756 2 6 -0.000004085 0.000017030 0.000022488 3 6 0.000125296 0.000037680 0.000134481 4 6 0.000194810 0.000026388 0.000129774 5 6 0.000178131 -0.000045002 0.000063482 6 6 0.000058725 -0.000061798 -0.000014089 7 1 0.000025326 0.000008339 0.000026145 8 1 -0.000014882 -0.000000526 -0.000008747 9 1 -0.000006407 0.000005897 0.000000381 10 6 0.000187870 0.000092164 0.000242786 11 6 0.000283327 0.000052213 0.000185842 12 1 0.000020859 -0.000008263 0.000007798 13 1 0.000002065 -0.000009098 -0.000004061 14 1 0.000028528 0.000001523 0.000016756 15 16 -0.000664473 0.000069065 -0.000499022 16 8 -0.000591027 0.000097292 -0.000161734 17 8 0.000169935 -0.000261265 -0.000130285 18 1 0.000027538 0.000007964 0.000019226 19 1 0.000011919 0.000009775 0.000022533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664473 RMS 0.000165562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016389421 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.61506 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732710 -1.184009 -0.529256 2 6 0 1.620386 -1.544790 0.139299 3 6 0 0.761683 -0.559941 0.819819 4 6 0 1.150269 0.870836 0.706188 5 6 0 2.386876 1.176435 -0.033202 6 6 0 3.130319 0.216035 -0.615331 7 1 0 -0.972676 -0.303729 2.053275 8 1 0 3.370638 -1.915365 -1.023739 9 1 0 1.314566 -2.588151 0.215003 10 6 0 -0.321523 -0.967601 1.503448 11 6 0 0.419112 1.866759 1.234472 12 1 0 2.668783 2.228421 -0.090010 13 1 0 4.042511 0.444589 -1.163439 14 1 0 0.685090 2.910505 1.146047 15 16 0 -2.223414 -0.127825 -0.823966 16 8 0 -1.881815 1.238746 -0.844539 17 8 0 -3.215965 -0.919273 -0.212202 18 1 0 -0.504631 1.715528 1.774751 19 1 0 -0.614701 -2.003417 1.593978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 4.601549 3.453622 2.143609 2.775093 4.222660 8 H 1.089195 2.133862 3.470234 3.960505 3.392370 9 H 2.129946 1.089889 2.187491 3.497548 3.922188 10 C 3.675195 2.442347 1.344199 2.486291 3.780689 11 C 4.215526 3.779038 2.485592 1.343703 2.440418 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394326 3.963108 3.470195 2.134048 14 H 4.874878 4.662400 3.486587 2.137783 2.700686 15 S 5.075977 4.208380 3.435048 3.836721 4.856045 16 O 5.221397 4.580548 3.604642 3.425441 4.345558 17 O 5.962998 4.889286 4.125030 4.807487 5.984636 18 H 4.918957 4.221382 2.773662 2.143367 3.452553 19 H 4.047804 2.705927 2.139480 3.487781 4.665687 6 7 8 9 10 6 C 0.000000 7 H 4.922009 0.000000 8 H 2.183441 5.561453 0.000000 9 H 3.442364 3.718777 2.492900 0.000000 10 C 4.219648 1.080294 4.573509 2.638761 0.000000 11 C 3.673868 2.705278 5.302404 4.656971 2.941851 12 H 2.130416 4.926020 4.305277 5.012613 4.657853 13 H 1.088464 6.004942 2.457705 4.305728 5.305786 14 H 4.042495 3.728612 5.933730 5.612334 4.022525 15 S 5.368819 3.142260 5.876106 4.432828 3.120780 16 O 5.120543 3.406330 6.129339 5.097511 3.579877 17 O 6.459625 3.247095 6.710748 4.846996 3.365053 18 H 4.601502 2.091421 6.002719 4.925844 2.703019 19 H 4.881822 1.796674 4.768975 2.442450 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080725 2.434772 4.763060 0.000000 15 S 3.898523 5.479432 6.301168 4.644545 0.000000 16 O 3.164009 4.717702 5.985818 3.653247 1.408769 17 O 4.802982 6.674816 7.446506 5.632963 1.409185 18 H 1.080774 3.716308 5.561001 1.799631 3.620151 19 H 4.021974 5.614760 5.940177 5.102619 3.457203 16 17 18 19 16 O 0.000000 17 O 2.614738 0.000000 18 H 2.997438 4.271006 0.000000 19 H 4.250125 3.347272 3.724962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448613 0.5826826 0.5279233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3548470004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126241569683E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031481 -0.000037766 -0.000048521 2 6 -0.000001761 0.000014493 0.000024798 3 6 0.000118945 0.000031067 0.000130965 4 6 0.000180482 0.000021775 0.000118973 5 6 0.000163959 -0.000043859 0.000056790 6 6 0.000052980 -0.000058262 -0.000013906 7 1 0.000025031 0.000007113 0.000025406 8 1 -0.000014146 -0.000000277 -0.000007846 9 1 -0.000005714 0.000005426 0.000000836 10 6 0.000185207 0.000082338 0.000236673 11 6 0.000257539 0.000046791 0.000164425 12 1 0.000019125 -0.000007862 0.000006928 13 1 0.000001631 -0.000008492 -0.000003849 14 1 0.000025708 0.000001501 0.000014363 15 16 -0.000633803 0.000073152 -0.000475402 16 8 -0.000558425 0.000093793 -0.000137949 17 8 0.000177444 -0.000236871 -0.000131921 18 1 0.000025091 0.000007232 0.000016991 19 1 0.000012189 0.000008708 0.000022247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633803 RMS 0.000156645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018035709 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.88428 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731495 -1.185733 -0.531380 2 6 0 1.620430 -1.544497 0.140317 3 6 0 0.766814 -0.558397 0.825451 4 6 0 1.157841 0.871691 0.711169 5 6 0 2.393611 1.174930 -0.030667 6 6 0 3.132850 0.213343 -0.616165 7 1 0 -0.961804 -0.299229 2.066056 8 1 0 3.365643 -1.917987 -1.029345 9 1 0 1.311865 -2.587111 0.215261 10 6 0 -0.313704 -0.964372 1.514169 11 6 0 0.429800 1.868855 1.241327 12 1 0 2.678433 2.226173 -0.086408 13 1 0 4.044366 0.440168 -1.166125 14 1 0 0.697834 2.912062 1.153121 15 16 0 -2.232610 -0.125919 -0.832262 16 8 0 -1.899366 1.242549 -0.848836 17 8 0 -3.212360 -0.928788 -0.215155 18 1 0 -0.493085 1.719151 1.783481 19 1 0 -0.608665 -1.999613 1.605353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.601415 3.453563 2.143452 2.774828 4.222345 8 H 1.089177 2.133863 3.470255 3.960565 3.392394 9 H 2.129949 1.089896 2.187486 3.497565 3.922194 10 C 3.675121 2.442313 1.344123 2.486238 3.780566 11 C 4.215543 3.778994 2.485574 1.343669 2.440503 12 H 3.441209 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.874962 4.662390 3.486576 2.137766 2.700860 15 S 5.084887 4.219501 3.454213 3.856496 4.872030 16 O 5.238531 4.597283 3.627003 3.452197 4.370769 17 O 5.957804 4.884805 4.129633 4.816477 5.990540 18 H 4.918826 4.221177 2.773516 2.143268 3.452582 19 H 4.047802 2.705980 2.139461 3.487764 4.665613 6 7 8 9 10 6 C 0.000000 7 H 4.921710 0.000000 8 H 2.183455 5.561356 0.000000 9 H 3.442354 3.718792 2.492945 0.000000 10 C 4.219487 1.080290 4.573449 2.638735 0.000000 11 C 3.673891 2.705056 5.302385 4.656875 2.941838 12 H 2.130404 4.925655 4.305281 5.012606 4.657715 13 H 1.088470 6.004618 2.457695 4.305718 5.305608 14 H 4.042618 3.728303 5.933779 5.612266 4.022475 15 S 5.380516 3.169421 5.881393 4.440504 3.144986 16 O 5.141653 3.428220 6.143443 5.109854 3.601196 17 O 6.459641 3.265772 6.701607 4.837758 3.375505 18 H 4.601430 2.091268 6.002544 4.925551 2.702961 19 H 4.881727 1.796736 4.769006 2.442529 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571877 2.494269 0.000000 14 H 1.080697 2.435087 4.763239 0.000000 15 S 3.920117 5.496088 6.311287 4.664609 0.000000 16 O 3.191559 4.743950 6.006033 3.679749 1.408556 17 O 4.818035 6.683696 7.445700 5.649241 1.409017 18 H 1.080768 3.716461 5.560974 1.799633 3.643122 19 H 4.021936 5.614654 5.940061 5.102550 3.477052 16 17 18 19 16 O 0.000000 17 O 2.615379 0.000000 18 H 3.022229 4.289589 0.000000 19 H 4.266212 3.352632 3.724822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362835 0.5797497 0.5259177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484284842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126970194287E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029677 -0.000036380 -0.000043798 2 6 0.000000413 0.000012065 0.000026854 3 6 0.000112949 0.000024820 0.000127962 4 6 0.000167195 0.000017444 0.000108942 5 6 0.000150977 -0.000042767 0.000050801 6 6 0.000047828 -0.000055092 -0.000013671 7 1 0.000024825 0.000005974 0.000024691 8 1 -0.000013474 -0.000000062 -0.000007038 9 1 -0.000005080 0.000004968 0.000001238 10 6 0.000183370 0.000073308 0.000231216 11 6 0.000233419 0.000041915 0.000144443 12 1 0.000017542 -0.000007474 0.000006157 13 1 0.000001258 -0.000007940 -0.000003646 14 1 0.000023078 0.000001486 0.000012150 15 16 -0.000605605 0.000077167 -0.000452617 16 8 -0.000528664 0.000090410 -0.000116511 17 8 0.000184360 -0.000214125 -0.000134124 18 1 0.000022774 0.000006568 0.000014928 19 1 0.000012512 0.000007716 0.000022025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605605 RMS 0.000148559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019807075 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.15350 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730301 -1.187485 -0.533425 2 6 0 1.620572 -1.544299 0.141483 3 6 0 0.772039 -0.557004 0.831237 4 6 0 1.165248 0.872432 0.716006 5 6 0 2.400166 1.173373 -0.028252 6 6 0 3.135286 0.210638 -0.617025 7 1 0 -0.950528 -0.295032 2.079393 8 1 0 3.360692 -1.920593 -1.034851 9 1 0 1.309348 -2.586178 0.215746 10 6 0 -0.305562 -0.961384 1.525305 11 6 0 0.440053 1.870827 1.247666 12 1 0 2.687811 2.223886 -0.083003 13 1 0 4.046107 0.435776 -1.168838 14 1 0 0.709933 2.913525 1.159405 15 16 0 -2.241836 -0.123802 -0.840687 16 8 0 -1.916938 1.246516 -0.852680 17 8 0 -3.208388 -0.938217 -0.218285 18 1 0 -0.482014 1.722619 1.791607 19 1 0 -0.602145 -1.996082 1.617289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 4.601282 3.453508 2.143306 2.774582 4.222029 8 H 1.089159 2.133864 3.470271 3.960613 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675045 2.442283 1.344053 2.486187 3.780435 11 C 4.215542 3.778935 2.485557 1.343638 2.440584 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875023 4.662363 3.486564 2.137751 2.701027 15 S 5.093916 4.230918 3.473677 3.876080 4.887832 16 O 5.255770 4.614216 3.649501 3.478590 4.395728 17 O 5.952266 4.880125 4.134079 4.824939 5.995899 18 H 4.918684 4.220963 2.773381 2.143177 3.452610 19 H 4.047790 2.706027 2.139440 3.487745 4.665525 6 7 8 9 10 6 C 0.000000 7 H 4.921407 0.000000 8 H 2.183468 5.561257 0.000000 9 H 3.442345 3.718814 2.492992 0.000000 10 C 4.219319 1.080287 4.573390 2.638719 0.000000 11 C 3.673905 2.704889 5.302347 4.656761 2.941844 12 H 2.130394 4.925283 4.305286 5.012597 4.657562 13 H 1.088475 6.004285 2.457686 4.305708 5.305420 14 H 4.042727 3.728048 5.933800 5.612177 4.022441 15 S 5.392154 3.197446 5.886806 4.448624 3.169955 16 O 5.162708 3.450706 6.157690 5.122500 3.623005 17 O 6.459184 3.284957 6.692134 4.828467 3.386302 18 H 4.601354 2.091229 6.002353 4.925246 2.702947 19 H 4.881616 1.796798 4.769028 2.442610 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494262 0.000000 14 H 1.080669 2.435402 4.763403 0.000000 15 S 3.941102 5.512454 6.321316 4.683872 0.000000 16 O 3.218170 4.769840 6.026206 3.705112 1.408358 17 O 4.832272 6.691962 7.444400 5.664555 1.408857 18 H 1.080761 3.716615 5.560942 1.799632 3.665408 19 H 4.021913 5.614529 5.939923 5.102494 3.497952 16 17 18 19 16 O 0.000000 17 O 2.615981 0.000000 18 H 3.045970 4.307299 0.000000 19 H 4.282974 3.358707 3.724722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277479 0.5768625 0.5239354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462353197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127658658400E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028029 -0.000035200 -0.000039499 2 6 0.000002385 0.000009768 0.000028657 3 6 0.000107183 0.000019010 0.000125285 4 6 0.000154870 0.000013446 0.000099660 5 6 0.000139108 -0.000041720 0.000045448 6 6 0.000043244 -0.000052268 -0.000013366 7 1 0.000024669 0.000004928 0.000023958 8 1 -0.000012854 0.000000118 -0.000006309 9 1 -0.000004504 0.000004531 0.000001588 10 6 0.000182001 0.000065140 0.000225980 11 6 0.000211032 0.000037529 0.000125917 12 1 0.000016101 -0.000007102 0.000005474 13 1 0.000000946 -0.000007442 -0.000003447 14 1 0.000020645 0.000001459 0.000010120 15 16 -0.000579230 0.000080970 -0.000430198 16 8 -0.000501653 0.000087028 -0.000097354 17 8 0.000190630 -0.000192982 -0.000136764 18 1 0.000020602 0.000005969 0.000013032 19 1 0.000012855 0.000006818 0.000021818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579230 RMS 0.000141183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021687748 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.42272 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729130 -1.189268 -0.535388 2 6 0 1.620811 -1.544200 0.142796 3 6 0 0.777352 -0.555769 0.837168 4 6 0 1.172476 0.873056 0.720687 5 6 0 2.406536 1.171765 -0.025954 6 6 0 3.137628 0.207919 -0.617905 7 1 0 -0.938853 -0.291139 2.093266 8 1 0 3.355789 -1.923187 -1.040252 9 1 0 1.307015 -2.585357 0.216452 10 6 0 -0.297100 -0.958643 1.536844 11 6 0 0.449845 1.872675 1.253467 12 1 0 2.696911 2.221559 -0.079793 13 1 0 4.047740 0.431413 -1.171561 14 1 0 0.721357 2.914894 1.164879 15 16 0 -2.251076 -0.121469 -0.849211 16 8 0 -1.934533 1.250649 -0.856076 17 8 0 -3.204047 -0.947554 -0.221611 18 1 0 -0.471450 1.725929 1.799096 19 1 0 -0.595134 -1.992830 1.629787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525488 1.487021 0.000000 5 C 2.436814 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.601148 3.453459 2.143169 2.774353 4.221708 8 H 1.089140 2.133866 3.470284 3.960649 3.392434 9 H 2.129962 1.089909 2.187478 3.497567 3.922203 10 C 3.674969 2.442259 1.343987 2.486139 3.780294 11 C 4.215523 3.778861 2.485540 1.343610 2.440662 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875060 4.662316 3.486550 2.137736 2.701187 15 S 5.103051 4.242611 3.493403 3.895429 4.903423 16 O 5.273120 4.631350 3.672131 3.504606 4.420431 17 O 5.946383 4.875247 4.138363 4.832856 6.000703 18 H 4.918526 4.220738 2.773258 2.143093 3.452638 19 H 4.047767 2.706071 2.139417 3.487722 4.665422 6 7 8 9 10 6 C 0.000000 7 H 4.921099 0.000000 8 H 2.183480 5.561157 0.000000 9 H 3.442338 3.718843 2.493040 0.000000 10 C 4.219143 1.080285 4.573332 2.638715 0.000000 11 C 3.673911 2.704780 5.302285 4.656629 2.941869 12 H 2.130385 4.924898 4.305290 5.012586 4.657392 13 H 1.088479 6.003939 2.457678 4.305700 5.305219 14 H 4.042821 3.727847 5.933790 5.612065 4.022425 15 S 5.403715 3.226281 5.892336 4.457173 3.195643 16 O 5.183708 3.473774 6.172088 5.135455 3.645302 17 O 6.458251 3.304639 6.682326 4.819127 3.397444 18 H 4.601271 2.091307 6.002141 4.924925 2.702980 19 H 4.881488 1.796861 4.769040 2.442698 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435721 4.763555 0.000000 15 S 3.961419 5.528504 6.331246 4.702278 0.000000 16 O 3.243817 4.795368 6.046343 3.729305 1.408175 17 O 4.845665 6.699604 7.442605 5.678877 1.408705 18 H 1.080754 3.716770 5.560903 1.799627 3.686934 19 H 4.021906 5.614383 5.939762 5.102454 3.519881 16 17 18 19 16 O 0.000000 17 O 2.616545 0.000000 18 H 3.068622 4.324101 0.000000 19 H 4.300426 3.365517 3.724665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192668 0.5740244 0.5219782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485253439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128310696928E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026511 -0.000034207 -0.000035532 2 6 0.000004112 0.000007626 0.000030191 3 6 0.000101547 0.000013715 0.000122748 4 6 0.000143410 0.000009835 0.000091085 5 6 0.000128283 -0.000040710 0.000040661 6 6 0.000039185 -0.000049773 -0.000012979 7 1 0.000024519 0.000003982 0.000023169 8 1 -0.000012275 0.000000262 -0.000005641 9 1 -0.000003986 0.000004118 0.000001893 10 6 0.000180714 0.000057875 0.000220548 11 6 0.000190407 0.000033580 0.000108845 12 1 0.000014794 -0.000006749 0.000004871 13 1 0.000000691 -0.000006997 -0.000003249 14 1 0.000018410 0.000001403 0.000008271 15 16 -0.000554012 0.000084417 -0.000407696 16 8 -0.000477255 0.000083515 -0.000080340 17 8 0.000196202 -0.000173350 -0.000139720 18 1 0.000018585 0.000005430 0.000011300 19 1 0.000013180 0.000006027 0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554012 RMS 0.000134381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023665630 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.69193 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727983 -1.191085 -0.537265 2 6 0 1.621143 -1.544202 0.144252 3 6 0 0.782745 -0.554690 0.843230 4 6 0 1.179517 0.873567 0.725204 5 6 0 2.412721 1.170105 -0.023774 6 6 0 3.139879 0.205183 -0.618798 7 1 0 -0.926800 -0.287542 2.107632 8 1 0 3.350938 -1.925775 -1.045539 9 1 0 1.304862 -2.584651 0.217376 10 6 0 -0.288332 -0.956143 1.548756 11 6 0 0.459165 1.874403 1.258719 12 1 0 2.705734 2.219194 -0.076773 13 1 0 4.049274 0.427074 -1.174281 14 1 0 0.732094 2.916174 1.169538 15 16 0 -2.260307 -0.118923 -0.857795 16 8 0 -1.952163 1.254949 -0.859037 17 8 0 -3.199335 -0.956797 -0.225150 18 1 0 -0.461410 1.729085 1.805928 19 1 0 -0.587642 -1.989852 1.642818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469028 1.346806 7 H 4.601012 3.453414 2.143041 2.774140 4.221378 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674892 2.442241 1.343926 2.486092 3.780141 11 C 4.215484 3.778768 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962880 3.470289 2.134025 14 H 4.875071 4.662250 3.486536 2.137723 2.701344 15 S 5.112270 4.254548 3.513339 3.914500 4.918778 16 O 5.290594 4.648694 3.694892 3.530253 4.444893 17 O 5.940152 4.870165 4.142474 4.840222 6.004951 18 H 4.918351 4.220499 2.773146 2.143016 3.452666 19 H 4.047735 2.706111 2.139391 3.487698 4.665301 6 7 8 9 10 6 C 0.000000 7 H 4.920780 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718883 2.493090 0.000000 10 C 4.218957 1.080283 4.573274 2.638727 0.000000 11 C 3.673907 2.704729 5.302199 4.656475 2.941914 12 H 2.130379 4.924495 4.305295 5.012573 4.657202 13 H 1.088483 6.003577 2.457672 4.305693 5.305001 14 H 4.042901 3.727699 5.933750 5.611929 4.022426 15 S 5.415180 3.255830 5.897969 4.466121 3.221973 16 O 5.204673 3.497395 6.186653 5.148728 3.668068 17 O 6.456841 3.324784 6.672184 4.809732 3.408912 18 H 4.601181 2.091506 6.001906 4.924585 2.703062 19 H 4.881342 1.796925 4.769044 2.442794 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636189 0.000000 13 H 4.571994 2.494257 0.000000 14 H 1.080616 2.436047 4.763694 0.000000 15 S 3.981018 5.544217 6.341063 4.719784 0.000000 16 O 3.268503 4.820550 6.066465 3.752335 1.408005 17 O 4.858208 6.706621 7.440314 5.692205 1.408562 18 H 1.080747 3.716930 5.560859 1.799618 3.707639 19 H 4.021915 5.614212 5.939576 5.102429 3.542774 16 17 18 19 16 O 0.000000 17 O 2.617073 0.000000 18 H 3.090176 4.339986 0.000000 19 H 4.318556 3.373047 3.724652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108564 0.5712385 0.5200476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1555559640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128929376606E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025104 -0.000033371 -0.000031814 2 6 0.000005575 0.000005653 0.000031443 3 6 0.000095947 0.000008997 0.000120155 4 6 0.000132722 0.000006650 0.000083149 5 6 0.000118407 -0.000039722 0.000036363 6 6 0.000035618 -0.000047592 -0.000012486 7 1 0.000024335 0.000003141 0.000022299 8 1 -0.000011725 0.000000368 -0.000005019 9 1 -0.000003526 0.000003735 0.000002153 10 6 0.000179131 0.000051529 0.000214557 11 6 0.000171539 0.000030023 0.000093206 12 1 0.000013606 -0.000006418 0.000004332 13 1 0.000000486 -0.000006604 -0.000003048 14 1 0.000016374 0.000001311 0.000006602 15 16 -0.000529320 0.000087370 -0.000384708 16 8 -0.000455265 0.000079764 -0.000065285 17 8 0.000201019 -0.000155134 -0.000142875 18 1 0.000016730 0.000004943 0.000009722 19 1 0.000013450 0.000005356 0.000021252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529320 RMS 0.000128012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025730645 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.96115 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726862 -1.192942 -0.539049 2 6 0 1.621563 -1.544307 0.145846 3 6 0 0.788206 -0.553761 0.849404 4 6 0 1.186367 0.873969 0.729548 5 6 0 2.418726 1.168392 -0.021708 6 6 0 3.142047 0.202423 -0.619694 7 1 0 -0.914403 -0.284221 2.122426 8 1 0 3.346144 -1.928367 -1.050698 9 1 0 1.302877 -2.584060 0.218511 10 6 0 -0.279284 -0.953869 1.560995 11 6 0 0.468013 1.876015 1.263422 12 1 0 2.714289 2.216788 -0.073937 13 1 0 4.050721 0.422750 -1.176982 14 1 0 0.742155 2.917369 1.173396 15 16 0 -2.269502 -0.116167 -0.866396 16 8 0 -1.969852 1.259414 -0.861577 17 8 0 -3.194250 -0.965953 -0.228923 18 1 0 -0.451898 1.732096 1.812101 19 1 0 -0.579702 -1.987134 1.656335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439055 2.875870 2.469031 1.346802 7 H 4.600873 3.453376 2.142922 2.773940 4.221036 8 H 1.089104 2.133870 3.470300 3.960682 3.392468 9 H 2.129985 1.089921 2.187471 3.497527 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779974 11 C 4.215424 3.778658 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962804 3.470300 2.134021 14 H 4.875057 4.662163 3.486522 2.137711 2.701498 15 S 5.121548 4.266685 3.533417 3.933248 4.933871 16 O 5.308219 4.666263 3.717787 3.555554 4.469148 17 O 5.933571 4.864873 4.146401 4.847038 6.008649 18 H 4.918156 4.220244 2.773046 2.142945 3.452695 19 H 4.047692 2.706148 2.139362 3.487670 4.665163 6 7 8 9 10 6 C 0.000000 7 H 4.920450 0.000000 8 H 2.183503 5.560953 0.000000 9 H 3.442327 3.718936 2.493143 0.000000 10 C 4.218759 1.080282 4.573218 2.638754 0.000000 11 C 3.673894 2.704733 5.302086 4.656298 2.941980 12 H 2.130375 4.924069 4.305301 5.012559 4.656990 13 H 1.088486 6.003196 2.457667 4.305688 5.304766 14 H 4.042968 3.727602 5.933677 5.611768 4.022444 15 S 5.426530 3.285969 5.903687 4.475423 3.248837 16 O 5.225634 3.521513 6.201414 5.162329 3.691273 17 O 6.454956 3.345340 6.661705 4.800273 3.420669 18 H 4.601084 2.091828 6.001644 4.924222 2.703194 19 H 4.881176 1.796992 4.769041 2.442901 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572018 2.494260 0.000000 14 H 1.080591 2.436384 4.763824 0.000000 15 S 3.999863 5.559573 6.350757 4.736367 0.000000 16 O 3.292264 4.845423 6.086607 3.774243 1.407849 17 O 4.869912 6.713024 7.437534 5.704557 1.408426 18 H 1.080739 3.717097 5.560808 1.799605 3.727480 19 H 4.021941 5.614016 5.939364 5.102420 3.566527 16 17 18 19 16 O 0.000000 17 O 2.617567 0.000000 18 H 3.110654 4.354967 0.000000 19 H 4.337335 3.381253 3.724684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025359 0.5685078 0.5181443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675671159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129517065545E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023772 -0.000032667 -0.000028271 2 6 0.000006744 0.000003858 0.000032411 3 6 0.000090324 0.000004903 0.000117312 4 6 0.000122719 0.000003918 0.000075787 5 6 0.000109388 -0.000038748 0.000032482 6 6 0.000032500 -0.000045696 -0.000011878 7 1 0.000024072 0.000002410 0.000021326 8 1 -0.000011192 0.000000436 -0.000004430 9 1 -0.000003122 0.000003384 0.000002371 10 6 0.000176902 0.000046095 0.000207721 11 6 0.000154389 0.000026823 0.000078945 12 1 0.000012527 -0.000006109 0.000003846 13 1 0.000000327 -0.000006260 -0.000002843 14 1 0.000014534 0.000001179 0.000005112 15 16 -0.000504611 0.000089726 -0.000360901 16 8 -0.000435454 0.000075629 -0.000051964 17 8 0.000205055 -0.000138196 -0.000146133 18 1 0.000015038 0.000004509 0.000008287 19 1 0.000013631 0.000004805 0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504611 RMS 0.000121944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027890068 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.23037 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725767 -1.194846 -0.540733 2 6 0 1.622060 -1.544511 0.147572 3 6 0 0.793717 -0.552971 0.855664 4 6 0 1.193028 0.874269 0.733713 5 6 0 2.424561 1.166624 -0.019755 6 6 0 3.144140 0.199631 -0.620586 7 1 0 -0.901708 -0.281144 2.137567 8 1 0 3.341411 -1.930975 -1.055712 9 1 0 1.301045 -2.583581 0.219850 10 6 0 -0.269997 -0.951799 1.573502 11 6 0 0.476402 1.877522 1.267584 12 1 0 2.722593 2.214340 -0.071282 13 1 0 4.052098 0.418424 -1.179648 14 1 0 0.751565 2.918488 1.176478 15 16 0 -2.278631 -0.113211 -0.874968 16 8 0 -1.987640 1.264044 -0.863713 17 8 0 -3.188789 -0.975031 -0.232951 18 1 0 -0.442902 1.734974 1.817621 19 1 0 -0.571361 -1.984651 1.670272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873106 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600730 3.453344 2.142810 2.773753 4.220680 8 H 1.089085 2.133873 3.470302 3.960679 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343817 2.486003 3.779792 11 C 4.215341 3.778528 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394071 3.962720 3.470306 2.134018 14 H 4.875018 4.662056 3.486506 2.137700 2.701651 15 S 5.130852 4.278971 3.553562 3.951631 4.948675 16 O 5.326036 4.684081 3.740823 3.580551 4.493248 17 O 5.926636 4.859359 4.150129 4.853315 6.011808 18 H 4.917941 4.219971 2.772955 2.142880 3.452726 19 H 4.047640 2.706185 2.139330 3.487640 4.665005 6 7 8 9 10 6 C 0.000000 7 H 4.920106 0.000000 8 H 2.183514 5.560848 0.000000 9 H 3.442325 3.719002 2.493200 0.000000 10 C 4.218548 1.080281 4.573163 2.638799 0.000000 11 C 3.673871 2.704792 5.301946 4.656095 2.942067 12 H 2.130373 4.923619 4.305308 5.012545 4.656753 13 H 1.088489 6.002792 2.457664 4.305685 5.304513 14 H 4.043023 3.727553 5.933571 5.611580 4.022479 15 S 5.437741 3.316547 5.909467 4.485024 3.276102 16 O 5.246642 3.546059 6.216413 5.176271 3.714872 17 O 6.452602 3.366240 6.650885 4.790728 3.432660 18 H 4.600978 2.092272 6.001354 4.923834 2.703375 19 H 4.880991 1.797061 4.769031 2.443020 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636548 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436736 4.763944 0.000000 15 S 4.017929 5.574554 6.360314 4.752023 0.000000 16 O 3.315160 4.870042 6.106827 3.795104 1.407705 17 O 4.880808 6.718829 7.434272 5.715975 1.408299 18 H 1.080731 3.717271 5.560751 1.799589 3.746428 19 H 4.021983 5.613793 5.939124 5.102424 3.591003 16 17 18 19 16 O 0.000000 17 O 2.618029 0.000000 18 H 3.130102 4.369080 0.000000 19 H 4.356713 3.390061 3.724758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943264 0.5658350 0.5162682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847746232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130075469603E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022486 -0.000032073 -0.000024846 2 6 0.000007610 0.000002249 0.000033088 3 6 0.000084637 0.000001468 0.000114057 4 6 0.000113323 0.000001648 0.000068914 5 6 0.000101137 -0.000037782 0.000028944 6 6 0.000029789 -0.000044052 -0.000011143 7 1 0.000023696 0.000001790 0.000020241 8 1 -0.000010665 0.000000468 -0.000003861 9 1 -0.000002770 0.000003067 0.000002552 10 6 0.000173736 0.000041536 0.000199848 11 6 0.000138883 0.000023958 0.000066001 12 1 0.000011545 -0.000005823 0.000003405 13 1 0.000000211 -0.000005962 -0.000002628 14 1 0.000012885 0.000001010 0.000003792 15 16 -0.000479459 0.000091424 -0.000336063 16 8 -0.000417566 0.000070966 -0.000040126 17 8 0.000208292 -0.000122386 -0.000149409 18 1 0.000013508 0.000004121 0.000006986 19 1 0.000013694 0.000004372 0.000020252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479459 RMS 0.000116065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030160918 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.49959 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724700 -1.196806 -0.542307 2 6 0 1.622622 -1.544814 0.149424 3 6 0 0.799261 -0.552308 0.861983 4 6 0 1.199506 0.874475 0.737694 5 6 0 2.430239 1.164799 -0.017912 6 6 0 3.146171 0.196797 -0.621462 7 1 0 -0.888774 -0.278273 2.152962 8 1 0 3.336743 -1.933616 -1.060555 9 1 0 1.299346 -2.583210 0.221389 10 6 0 -0.260518 -0.949902 1.586206 11 6 0 0.484355 1.878936 1.271218 12 1 0 2.730668 2.211846 -0.068805 13 1 0 4.053424 0.414078 -1.182261 14 1 0 0.760368 2.919539 1.178818 15 16 0 -2.287661 -0.110064 -0.883461 16 8 0 -2.005579 1.268838 -0.865455 17 8 0 -3.182948 -0.984050 -0.237258 18 1 0 -0.434400 1.737739 1.822503 19 1 0 -0.562684 -1.982368 1.684550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469019 1.346795 7 H 4.600584 3.453317 2.142705 2.773576 4.220308 8 H 1.089067 2.133876 3.470300 3.960664 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674650 2.442228 1.343768 2.485960 3.779594 11 C 4.215235 3.778378 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498178 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.874953 4.661929 3.486491 2.137690 2.701804 15 S 5.140151 4.291348 3.573687 3.969609 4.963167 16 O 5.344096 4.702176 3.764006 3.605299 4.517260 17 O 5.919343 4.853605 4.153639 4.859069 6.014444 18 H 4.917702 4.219678 2.772874 2.142821 3.452759 19 H 4.047579 2.706221 2.139295 3.487607 4.664829 6 7 8 9 10 6 C 0.000000 7 H 4.919746 0.000000 8 H 2.183525 5.560742 0.000000 9 H 3.442325 3.719083 2.493259 0.000000 10 C 4.218323 1.080279 4.573109 2.638862 0.000000 11 C 3.673839 2.704904 5.301777 4.655867 2.942173 12 H 2.130374 4.923140 4.305316 5.012530 4.656491 13 H 1.088492 6.002364 2.457663 4.305684 5.304238 14 H 4.043066 3.727549 5.933432 5.611364 4.022530 15 S 5.448791 3.347394 5.915287 4.494859 3.303618 16 O 5.267763 3.570945 6.231708 5.190571 3.738809 17 O 6.449787 3.387404 6.639719 4.781069 3.444820 18 H 4.600864 2.092836 6.001032 4.923417 2.703606 19 H 4.880785 1.797133 4.769016 2.443155 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.572047 2.494280 0.000000 14 H 1.080544 2.437104 4.764057 0.000000 15 S 4.035200 5.589146 6.369722 4.766756 0.000000 16 O 3.337269 4.894482 6.127193 3.815013 1.407574 17 O 4.890941 6.724060 7.430536 5.726518 1.408180 18 H 1.080723 3.717457 5.560687 1.799570 3.764464 19 H 4.022040 5.613543 5.938856 5.102443 3.616041 16 17 18 19 16 O 0.000000 17 O 2.618461 0.000000 18 H 3.148585 4.382381 0.000000 19 H 4.376622 3.399377 3.724874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862509 0.5632228 0.5144189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3073779105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130605730493E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021216 -0.000031568 -0.000021490 2 6 0.000008169 0.000000824 0.000033465 3 6 0.000078872 -0.000001301 0.000110275 4 6 0.000104467 -0.000000162 0.000062449 5 6 0.000093570 -0.000036807 0.000025691 6 6 0.000027451 -0.000042632 -0.000010279 7 1 0.000023180 0.000001283 0.000019047 8 1 -0.000010134 0.000000463 -0.000003308 9 1 -0.000002469 0.000002785 0.000002693 10 6 0.000169423 0.000037800 0.000190849 11 6 0.000124931 0.000021412 0.000054299 12 1 0.000010647 -0.000005561 0.000002998 13 1 0.000000133 -0.000005707 -0.000002402 14 1 0.000011420 0.000000813 0.000002636 15 16 -0.000453589 0.000092459 -0.000310128 16 8 -0.000401338 0.000065617 -0.000029514 17 8 0.000210732 -0.000107546 -0.000152625 18 1 0.000012130 0.000003781 0.000005805 19 1 0.000013618 0.000004048 0.000019540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453589 RMS 0.000110298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032573618 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.76881 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723663 -1.198833 -0.543759 2 6 0 1.623236 -1.545211 0.151395 3 6 0 0.804814 -0.551754 0.868328 4 6 0 1.205808 0.874599 0.741484 5 6 0 2.435777 1.162914 -0.016179 6 6 0 3.148153 0.193908 -0.622312 7 1 0 -0.875665 -0.275560 2.168507 8 1 0 3.332147 -1.936310 -1.065202 9 1 0 1.297754 -2.582940 0.223119 10 6 0 -0.250902 -0.948144 1.599031 11 6 0 0.491904 1.880271 1.274343 12 1 0 2.738540 2.209300 -0.066507 13 1 0 4.054719 0.409687 -1.184805 14 1 0 0.768616 2.920533 1.180454 15 16 0 -2.296555 -0.106737 -0.891827 16 8 0 -2.023728 1.273795 -0.866811 17 8 0 -3.176720 -0.993033 -0.241869 18 1 0 -0.426361 1.740413 1.826767 19 1 0 -0.553744 -1.980247 1.699080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873126 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 4.600433 3.453297 2.142606 2.773408 4.219918 8 H 1.089049 2.133880 3.470294 3.960636 3.392509 9 H 2.130040 1.089938 2.187465 3.497390 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779380 11 C 4.215107 3.778207 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498089 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874863 4.661781 3.486475 2.137680 2.701958 15 S 5.149409 4.303752 3.593700 3.987139 4.977322 16 O 5.362460 4.720580 3.787345 3.629858 4.541261 17 O 5.911684 4.847590 4.156907 4.864317 6.016574 18 H 4.917440 4.219366 2.772802 2.142767 3.452795 19 H 4.047509 2.706257 2.139257 3.487572 4.664634 6 7 8 9 10 6 C 0.000000 7 H 4.919368 0.000000 8 H 2.183536 5.560634 0.000000 9 H 3.442327 3.719179 2.493323 0.000000 10 C 4.218083 1.080278 4.573057 2.638945 0.000000 11 C 3.673797 2.705066 5.301579 4.655612 2.942298 12 H 2.130377 4.922631 4.305326 5.012515 4.656204 13 H 1.088494 6.001912 2.457665 4.305685 5.303943 14 H 4.043099 3.727589 5.933260 5.611122 4.022596 15 S 5.459658 3.378324 5.921121 4.504858 3.331221 16 O 5.289072 3.596067 6.247361 5.205247 3.763017 17 O 6.446517 3.408743 6.628197 4.771261 3.457070 18 H 4.600742 2.093516 6.000680 4.922971 2.703884 19 H 4.880558 1.797207 4.768997 2.443306 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636951 0.000000 13 H 4.572053 2.494297 0.000000 14 H 1.080522 2.437492 4.764164 0.000000 15 S 4.051667 5.603335 6.378966 4.780584 0.000000 16 O 3.358684 4.918826 6.147789 3.834087 1.407455 17 O 4.900365 6.728743 7.426335 5.736259 1.408068 18 H 1.080715 3.717653 5.560618 1.799548 3.781580 19 H 4.022112 5.613264 5.938560 5.102475 3.641460 16 17 18 19 16 O 0.000000 17 O 2.618865 0.000000 18 H 3.166176 4.394935 0.000000 19 H 4.396981 3.409088 3.725029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783337 0.5606737 0.5125953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0355770803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131108570857E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019938 -0.000031121 -0.000018192 2 6 0.000008415 -0.000000417 0.000033554 3 6 0.000073044 -0.000003417 0.000105895 4 6 0.000096109 -0.000001534 0.000056319 5 6 0.000086604 -0.000035815 0.000022677 6 6 0.000025455 -0.000041413 -0.000009286 7 1 0.000022511 0.000000883 0.000017755 8 1 -0.000009590 0.000000421 -0.000002768 9 1 -0.000002214 0.000002539 0.000002799 10 6 0.000163849 0.000034816 0.000180744 11 6 0.000112425 0.000019183 0.000043759 12 1 0.000009826 -0.000005321 0.000002620 13 1 0.000000090 -0.000005490 -0.000002165 14 1 0.000010127 0.000000599 0.000001633 15 16 -0.000426895 0.000092890 -0.000283176 16 8 -0.000386508 0.000059410 -0.000019872 17 8 0.000212397 -0.000093517 -0.000155721 18 1 0.000010900 0.000003483 0.000004739 19 1 0.000013393 0.000003823 0.000018687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426895 RMS 0.000104600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035171531 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.03803 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722658 -1.200938 -0.545075 2 6 0 1.623885 -1.545697 0.153479 3 6 0 0.810354 -0.551289 0.874667 4 6 0 1.211944 0.874653 0.745076 5 6 0 2.441192 1.160964 -0.014556 6 6 0 3.150102 0.190947 -0.623125 7 1 0 -0.862456 -0.272954 2.184093 8 1 0 3.327628 -1.939079 -1.069620 9 1 0 1.296243 -2.582765 0.225036 10 6 0 -0.241212 -0.946484 1.611894 11 6 0 0.499083 1.881545 1.276975 12 1 0 2.746237 2.206695 -0.064389 13 1 0 4.056007 0.405225 -1.187259 14 1 0 0.776370 2.921481 1.181428 15 16 0 -2.305276 -0.103242 -0.900018 16 8 0 -2.042153 1.278914 -0.867774 17 8 0 -3.170096 -1.002004 -0.246814 18 1 0 -0.418752 1.743024 1.830434 19 1 0 -0.544624 -1.978242 1.713766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.600278 3.453283 2.142513 2.773248 4.219511 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187465 3.497325 3.922222 10 C 3.674478 2.442257 1.343680 2.485875 3.779150 11 C 4.214956 3.778017 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497991 2.187150 1.090453 13 H 2.184028 3.393949 3.962413 3.470299 2.134011 14 H 4.874750 4.661614 3.486458 2.137670 2.702115 15 S 5.158589 4.316114 3.613503 4.004179 4.991114 16 O 5.381191 4.739327 3.810845 3.654293 4.565334 17 O 5.903650 4.841290 4.159909 4.869082 6.018216 18 H 4.917155 4.219033 2.772737 2.142718 3.452834 19 H 4.047431 2.706294 2.139217 3.487535 4.664420 6 7 8 9 10 6 C 0.000000 7 H 4.918974 0.000000 8 H 2.183548 5.560524 0.000000 9 H 3.442332 3.719290 2.493389 0.000000 10 C 4.217828 1.080277 4.573006 2.639045 0.000000 11 C 3.673745 2.705276 5.301353 4.655331 2.942441 12 H 2.130383 4.922092 4.305339 5.012501 4.655890 13 H 1.088497 6.001435 2.457668 4.305689 5.303628 14 H 4.043122 3.727667 5.933058 5.610853 4.022677 15 S 5.470317 3.409145 5.926945 4.514944 3.358737 16 O 5.310653 3.621308 6.263447 5.220315 3.787418 17 O 6.442798 3.430163 6.616308 4.761264 3.469328 18 H 4.600611 2.094306 6.000297 4.922496 2.704207 19 H 4.880312 1.797285 4.768974 2.443473 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637172 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080501 2.437900 4.764267 0.000000 15 S 4.067322 5.617105 6.388033 4.793528 0.000000 16 O 3.379497 4.943165 6.168708 3.852445 1.407348 17 O 4.909141 6.732906 7.421677 5.745277 1.407964 18 H 1.080707 3.717862 5.560544 1.799524 3.797768 19 H 4.022197 5.612958 5.938238 5.102518 3.667068 16 17 18 19 16 O 0.000000 17 O 2.619243 0.000000 18 H 3.182948 4.406816 0.000000 19 H 4.417693 3.419066 3.725222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706004 0.5581906 0.5107965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7696004280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131584461790E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018637 -0.000030715 -0.000014945 2 6 0.000008367 -0.000001483 0.000033351 3 6 0.000067179 -0.000004900 0.000100906 4 6 0.000088211 -0.000002492 0.000050487 5 6 0.000080185 -0.000034801 0.000019870 6 6 0.000023766 -0.000040365 -0.000008182 7 1 0.000021682 0.000000589 0.000016386 8 1 -0.000009031 0.000000344 -0.000002240 9 1 -0.000002002 0.000002327 0.000002870 10 6 0.000157005 0.000032503 0.000169654 11 6 0.000101246 0.000017261 0.000034287 12 1 0.000009072 -0.000005102 0.000002267 13 1 0.000000077 -0.000005309 -0.000001917 14 1 0.000008996 0.000000379 0.000000772 15 16 -0.000399440 0.000092861 -0.000255426 16 8 -0.000372828 0.000052134 -0.000010970 17 8 0.000213334 -0.000080140 -0.000158646 18 1 0.000009805 0.000003229 0.000003773 19 1 0.000013014 0.000003679 0.000017702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399440 RMS 0.000098969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038017720 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.30725 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721687 -1.203133 -0.546241 2 6 0 1.624553 -1.546269 0.155669 3 6 0 0.815853 -0.550894 0.880963 4 6 0 1.217922 0.874647 0.748461 5 6 0 2.446503 1.158946 -0.013044 6 6 0 3.152035 0.187899 -0.623889 7 1 0 -0.849226 -0.270401 2.199607 8 1 0 3.323195 -1.941947 -1.073775 9 1 0 1.294784 -2.582675 0.227132 10 6 0 -0.231515 -0.944881 1.624711 11 6 0 0.505929 1.882776 1.279129 12 1 0 2.753788 2.204024 -0.062454 13 1 0 4.057314 0.400662 -1.189602 14 1 0 0.783694 2.922397 1.181778 15 16 0 -2.313784 -0.099591 -0.907986 16 8 0 -2.060921 1.284189 -0.868331 17 8 0 -3.163065 -1.010991 -0.252121 18 1 0 -0.411537 1.745602 1.833520 19 1 0 -0.535416 -1.976306 1.728510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873105 2.525388 1.487072 0.000000 5 C 2.437097 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468960 1.346788 7 H 4.600118 3.453275 2.142426 2.773096 4.219086 8 H 1.089014 2.133888 3.470272 3.960546 3.392532 9 H 2.130092 1.089951 2.187465 3.497252 3.922228 10 C 3.674388 2.442282 1.343640 2.485833 3.778903 11 C 4.214783 3.777808 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962293 3.470288 2.134010 14 H 4.874614 4.661428 3.486441 2.137661 2.702276 15 S 5.167652 4.328364 3.632994 4.020685 5.004515 16 O 5.400356 4.758443 3.834500 3.678662 4.589562 17 O 5.895229 4.834677 4.162615 4.873381 6.019389 18 H 4.916848 4.218680 2.772679 2.142674 3.452877 19 H 4.047346 2.706331 2.139174 3.487496 4.664189 6 7 8 9 10 6 C 0.000000 7 H 4.918563 0.000000 8 H 2.183561 5.560413 0.000000 9 H 3.442340 3.719415 2.493460 0.000000 10 C 4.217559 1.080275 4.572957 2.639164 0.000000 11 C 3.673686 2.705531 5.301100 4.655024 2.942600 12 H 2.130392 4.921525 4.305353 5.012488 4.655552 13 H 1.088499 6.000934 2.457675 4.305695 5.303292 14 H 4.043136 3.727782 5.932826 5.610560 4.022769 15 S 5.480743 3.439657 5.932731 4.525038 3.385988 16 O 5.332590 3.646533 6.280037 5.235784 3.811920 17 O 6.438637 3.451564 6.604042 4.751031 3.481501 18 H 4.600473 2.095199 5.999884 4.921992 2.704572 19 H 4.880048 1.797365 4.768948 2.443656 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438328 4.764366 0.000000 15 S 4.082161 5.630440 6.396910 4.805611 0.000000 16 O 3.399796 4.967591 6.190044 3.870208 1.407252 17 O 4.917330 6.736576 7.416571 5.753652 1.407866 18 H 1.080699 3.718084 5.560465 1.799497 3.813022 19 H 4.022295 5.612626 5.937890 5.102573 3.692663 16 17 18 19 16 O 0.000000 17 O 2.619597 0.000000 18 H 3.198964 4.418101 0.000000 19 H 4.438646 3.429179 3.725449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630782 0.5557769 0.5090217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5097335939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132033790043E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017312 -0.000030327 -0.000011773 2 6 0.000008043 -0.000002383 0.000032874 3 6 0.000061324 -0.000005789 0.000095352 4 6 0.000080755 -0.000003066 0.000044907 5 6 0.000074263 -0.000033760 0.000017250 6 6 0.000022353 -0.000039463 -0.000006977 7 1 0.000020700 0.000000392 0.000014964 8 1 -0.000008457 0.000000236 -0.000001728 9 1 -0.000001831 0.000002149 0.000002904 10 6 0.000148961 0.000030770 0.000157777 11 6 0.000091282 0.000015643 0.000025799 12 1 0.000008375 -0.000004904 0.000001935 13 1 0.000000093 -0.000005158 -0.000001658 14 1 0.000008015 0.000000164 0.000000040 15 16 -0.000371455 0.000092547 -0.000227193 16 8 -0.000360047 0.000043608 -0.000002612 17 8 0.000213608 -0.000067278 -0.000161373 18 1 0.000008835 0.000003017 0.000002898 19 1 0.000012494 0.000003604 0.000016613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371455 RMS 0.000093438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041183813 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.57647 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720751 -1.205431 -0.547241 2 6 0 1.625219 -1.546920 0.157956 3 6 0 0.821283 -0.550546 0.887179 4 6 0 1.223749 0.874598 0.751626 5 6 0 2.451728 1.156854 -0.011645 6 6 0 3.153969 0.184747 -0.624590 7 1 0 -0.836058 -0.267845 2.214936 8 1 0 3.318856 -1.944939 -1.077630 9 1 0 1.293346 -2.582662 0.229400 10 6 0 -0.221883 -0.943291 1.637396 11 6 0 0.512476 1.883985 1.280817 12 1 0 2.761223 2.201279 -0.060707 13 1 0 4.058667 0.395969 -1.191812 14 1 0 0.790650 2.923294 1.181538 15 16 0 -2.322039 -0.095796 -0.915687 16 8 0 -2.080094 1.289611 -0.868455 17 8 0 -3.155617 -1.020022 -0.257822 18 1 0 -0.404683 1.748180 1.836038 19 1 0 -0.526216 -1.974389 1.743211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873080 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 4.599955 3.453272 2.142344 2.772951 4.218645 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674296 2.442314 1.343603 2.485791 3.778643 11 C 4.214590 3.777581 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497770 2.187189 1.090421 13 H 2.184027 3.393871 3.962165 3.470274 2.134009 14 H 4.874458 4.661227 3.486424 2.137652 2.702439 15 S 5.176560 4.340428 3.652067 4.036609 5.017497 16 O 5.420012 4.777946 3.858292 3.703010 4.614018 17 O 5.886411 4.827720 4.164993 4.877234 6.020108 18 H 4.916520 4.218310 2.772628 2.142635 3.452923 19 H 4.047254 2.706370 2.139129 3.487455 4.663942 6 7 8 9 10 6 C 0.000000 7 H 4.918136 0.000000 8 H 2.183574 5.560301 0.000000 9 H 3.442350 3.719555 2.493535 0.000000 10 C 4.217277 1.080273 4.572909 2.639301 0.000000 11 C 3.673618 2.705826 5.300821 4.654693 2.942774 12 H 2.130402 4.920930 4.305370 5.012477 4.655190 13 H 1.088501 6.000410 2.457683 4.305705 5.302937 14 H 4.043144 3.727930 5.932568 5.610243 4.022873 15 S 5.490911 3.469661 5.938455 4.535056 3.412791 16 O 5.354961 3.671593 6.297200 5.251655 3.836416 17 O 6.434039 3.472845 6.591385 4.740516 3.493499 18 H 4.600327 2.096188 5.999444 4.921461 2.704975 19 H 4.879765 1.797448 4.768920 2.443854 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438777 4.764462 0.000000 15 S 4.096174 5.643323 6.405583 4.816855 0.000000 16 O 3.419659 4.992188 6.211888 3.887488 1.407167 17 O 4.924994 6.739779 7.411023 5.761468 1.407776 18 H 1.080691 3.718319 5.560382 1.799468 3.827335 19 H 4.022404 5.612270 5.937517 5.102638 3.718042 16 17 18 19 16 O 0.000000 17 O 2.619928 0.000000 18 H 3.214275 4.428863 0.000000 19 H 4.459712 3.439288 3.725708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557958 0.5534368 0.5072706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2563464548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132457001687E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015977 -0.000029938 -0.000008701 2 6 0.000007462 -0.000003124 0.000032139 3 6 0.000055547 -0.000006135 0.000089293 4 6 0.000073733 -0.000003295 0.000039578 5 6 0.000068800 -0.000032691 0.000014815 6 6 0.000021192 -0.000038679 -0.000005691 7 1 0.000019586 0.000000283 0.000013525 8 1 -0.000007867 0.000000099 -0.000001241 9 1 -0.000001696 0.000002002 0.000002909 10 6 0.000139866 0.000029534 0.000145367 11 6 0.000082421 0.000014314 0.000018200 12 1 0.000007735 -0.000004725 0.000001625 13 1 0.000000129 -0.000005035 -0.000001391 14 1 0.000007166 -0.000000037 -0.000000580 15 16 -0.000343250 0.000092209 -0.000198921 16 8 -0.000347931 0.000033651 0.000005367 17 8 0.000213258 -0.000054855 -0.000163843 18 1 0.000007980 0.000002843 0.000002107 19 1 0.000011846 0.000003580 0.000015445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347931 RMS 0.000088064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044740047 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.84569 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719854 -1.207845 -0.548058 2 6 0 1.625863 -1.547643 0.160331 3 6 0 0.826611 -0.550222 0.893276 4 6 0 1.229432 0.874517 0.754560 5 6 0 2.456885 1.154684 -0.010361 6 6 0 3.155920 0.181475 -0.625213 7 1 0 -0.823039 -0.265230 2.229967 8 1 0 3.314621 -1.948079 -1.081148 9 1 0 1.291893 -2.582715 0.231830 10 6 0 -0.212388 -0.941670 1.649864 11 6 0 0.518757 1.885193 1.282045 12 1 0 2.768569 2.198454 -0.059154 13 1 0 4.060094 0.391114 -1.193863 14 1 0 0.797301 2.924190 1.180735 15 16 0 -2.329998 -0.091867 -0.923081 16 8 0 -2.099721 1.295165 -0.868102 17 8 0 -3.147737 -1.029120 -0.263946 18 1 0 -0.398159 1.750791 1.837992 19 1 0 -0.517122 -1.972441 1.757770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.599787 3.453274 2.142267 2.772812 4.218190 8 H 1.088980 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778368 11 C 4.214379 3.777339 2.485390 1.343415 2.441371 12 H 3.441551 3.922651 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.874284 4.661011 3.486407 2.137644 2.702606 15 S 5.185273 4.352230 3.670617 4.051904 5.030030 16 O 5.440201 4.797834 3.882181 3.727363 4.638761 17 O 5.877184 4.820388 4.167008 4.880656 6.020390 18 H 4.916174 4.217923 2.772582 2.142600 3.452973 19 H 4.047155 2.706409 2.139082 3.487413 4.663680 6 7 8 9 10 6 C 0.000000 7 H 4.917695 0.000000 8 H 2.183589 5.560188 0.000000 9 H 3.442364 3.719708 2.493612 0.000000 10 C 4.216982 1.080271 4.572863 2.639452 0.000000 11 C 3.673543 2.706158 5.300519 4.654341 2.942961 12 H 2.130415 4.920311 4.305389 5.012466 4.654807 13 H 1.088504 5.999866 2.457694 4.305717 5.302566 14 H 4.043145 3.728108 5.932285 5.609905 4.022987 15 S 5.500795 3.498956 5.944092 4.544913 3.438966 16 O 5.377831 3.696320 6.314991 5.267907 3.860779 17 O 6.429009 3.493902 6.578326 4.729669 3.505224 18 H 4.600175 2.097263 5.998979 4.920905 2.705412 19 H 4.879467 1.797533 4.768889 2.444067 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080446 2.439245 4.764557 0.000000 15 S 4.109350 5.655735 6.414038 4.827281 0.000000 16 O 3.439141 5.017028 6.234320 3.904380 1.407093 17 O 4.932189 6.742541 7.405042 5.768803 1.407692 18 H 1.080683 3.718565 5.560295 1.799437 3.840693 19 H 4.022524 5.611893 5.937123 5.102712 3.742999 16 17 18 19 16 O 0.000000 17 O 2.620238 0.000000 18 H 3.228909 4.439170 0.000000 19 H 4.480745 3.449251 3.725996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487837 0.5511752 0.5055436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0099205471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F 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\daexo\exo_ts_pm6_IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132854709067E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014648 -0.000029527 -0.000005776 2 6 0.000006649 -0.000003710 0.000031180 3 6 0.000049913 -0.000006011 0.000082866 4 6 0.000067139 -0.000003225 0.000034494 5 6 0.000063775 -0.000031600 0.000012570 6 6 0.000020242 -0.000037998 -0.000004355 7 1 0.000018357 0.000000248 0.000012088 8 1 -0.000007269 -0.000000061 -0.000000787 9 1 -0.000001595 0.000001890 0.000002880 10 6 0.000129946 0.000028718 0.000132711 11 6 0.000074553 0.000013266 0.000011396 12 1 0.000007150 -0.000004565 0.000001341 13 1 0.000000186 -0.000004937 -0.000001117 14 1 0.000006441 -0.000000215 -0.000001101 15 16 -0.000315295 0.000092028 -0.000171014 16 8 -0.000336261 0.000022122 0.000013088 17 8 0.000212403 -0.000042733 -0.000166075 18 1 0.000007228 0.000002706 0.000001389 19 1 0.000011087 0.000003602 0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336261 RMS 0.000082930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048806612 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 12.11490 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11490 2 -0.00952 -11.84569 3 -0.00948 -11.57647 4 -0.00943 -11.30725 5 -0.00938 -11.03803 6 -0.00933 -10.76881 7 -0.00928 -10.49959 8 -0.00922 -10.23037 9 -0.00917 -9.96115 10 -0.00910 -9.69193 11 -0.00904 -9.42272 12 -0.00897 -9.15350 13 -0.00890 -8.88428 14 -0.00882 -8.61506 15 -0.00874 -8.34584 16 -0.00865 -8.07661 17 -0.00856 -7.80737 18 -0.00846 -7.53814 19 -0.00835 -7.26890 20 -0.00823 -6.99966 21 -0.00811 -6.73042 22 -0.00798 -6.46118 23 -0.00784 -6.19194 24 -0.00768 -5.92270 25 -0.00752 -5.65346 26 -0.00734 -5.38422 27 -0.00716 -5.11498 28 -0.00695 -4.84575 29 -0.00673 -4.57651 30 -0.00649 -4.30728 31 -0.00623 -4.03805 32 -0.00595 -3.76882 33 -0.00564 -3.49959 34 -0.00531 -3.23036 35 -0.00494 -2.96114 36 -0.00455 -2.69192 37 -0.00411 -2.42271 38 -0.00365 -2.15350 39 -0.00315 -1.88429 40 -0.00262 -1.61508 41 -0.00207 -1.34588 42 -0.00152 -1.07668 43 -0.00098 -0.80748 44 -0.00050 -0.53830 45 -0.00015 -0.26916 46 0.00000 0.00000 47 -0.00020 0.26916 48 -0.00092 0.53826 49 -0.00237 0.80742 50 -0.00479 1.07661 51 -0.00829 1.34581 52 -0.01286 1.61502 53 -0.01834 1.88424 54 -0.02445 2.15346 55 -0.03089 2.42268 56 -0.03733 2.69189 57 -0.04346 2.96106 58 -0.04898 3.23016 59 -0.05366 3.49905 60 -0.05741 3.76749 61 -0.06030 4.03552 62 -0.06253 4.30366 63 -0.06426 4.57185 64 -0.06563 4.84007 65 -0.06674 5.10859 66 -0.06767 5.37738 67 -0.06845 5.64626 68 -0.06911 5.91514 69 -0.06967 6.18397 70 -0.07015 6.45275 71 -0.07056 6.72155 72 -0.07092 6.99044 73 -0.07125 7.25941 74 -0.07156 7.52847 75 -0.07184 7.79757 76 -0.07210 8.06671 77 -0.07234 8.33587 78 -0.07257 8.60503 79 -0.07278 8.87421 80 -0.07299 9.14340 81 -0.07318 9.41260 82 -0.07336 9.68180 83 -0.07353 9.95101 84 -0.07370 10.22024 85 -0.07385 10.48946 86 -0.07400 10.75869 87 -0.07414 11.02793 88 -0.07426 11.29717 89 -0.07439 11.56640 90 -0.07450 11.83564 91 -0.07460 12.10488 92 -0.07470 12.37412 93 -0.07479 12.64336 94 -0.07487 12.91260 95 -0.07494 13.18184 96 -0.07500 13.45108 97 -0.07506 13.72032 98 -0.07510 13.98957 99 -0.07514 14.25881 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719854 -1.207845 -0.548058 2 6 0 1.625863 -1.547643 0.160331 3 6 0 0.826611 -0.550222 0.893276 4 6 0 1.229432 0.874517 0.754560 5 6 0 2.456885 1.154684 -0.010361 6 6 0 3.155920 0.181475 -0.625213 7 1 0 -0.823039 -0.265230 2.229967 8 1 0 3.314621 -1.948079 -1.081148 9 1 0 1.291893 -2.582715 0.231830 10 6 0 -0.212388 -0.941670 1.649864 11 6 0 0.518757 1.885193 1.282045 12 1 0 2.768569 2.198454 -0.059154 13 1 0 4.060094 0.391114 -1.193863 14 1 0 0.797301 2.924190 1.180735 15 16 0 -2.329998 -0.091867 -0.923081 16 8 0 -2.099721 1.295165 -0.868102 17 8 0 -3.147737 -1.029120 -0.263946 18 1 0 -0.398159 1.750791 1.837992 19 1 0 -0.517122 -1.972441 1.757770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.599787 3.453274 2.142267 2.772812 4.218190 8 H 1.088980 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778368 11 C 4.214379 3.777339 2.485390 1.343415 2.441371 12 H 3.441551 3.922651 3.497649 2.187209 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.874284 4.661011 3.486407 2.137644 2.702606 15 S 5.185273 4.352230 3.670617 4.051904 5.030030 16 O 5.440201 4.797834 3.882181 3.727363 4.638761 17 O 5.877184 4.820388 4.167008 4.880656 6.020390 18 H 4.916174 4.217923 2.772582 2.142600 3.452973 19 H 4.047155 2.706409 2.139082 3.487413 4.663680 6 7 8 9 10 6 C 0.000000 7 H 4.917695 0.000000 8 H 2.183589 5.560188 0.000000 9 H 3.442364 3.719708 2.493612 0.000000 10 C 4.216982 1.080271 4.572863 2.639452 0.000000 11 C 3.673543 2.706158 5.300519 4.654341 2.942961 12 H 2.130415 4.920311 4.305389 5.012466 4.654807 13 H 1.088504 5.999866 2.457694 4.305717 5.302566 14 H 4.043145 3.728108 5.932285 5.609905 4.022987 15 S 5.500795 3.498956 5.944092 4.544913 3.438966 16 O 5.377831 3.696320 6.314991 5.267907 3.860779 17 O 6.429009 3.493902 6.578326 4.729669 3.505224 18 H 4.600175 2.097263 5.998979 4.920905 2.705412 19 H 4.879467 1.797533 4.768889 2.444067 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080446 2.439245 4.764557 0.000000 15 S 4.109350 5.655735 6.414038 4.827281 0.000000 16 O 3.439141 5.017028 6.234320 3.904380 1.407093 17 O 4.932189 6.742541 7.405042 5.768803 1.407692 18 H 1.080683 3.718565 5.560295 1.799437 3.840693 19 H 4.022524 5.611893 5.937123 5.102712 3.742999 16 17 18 19 16 O 0.000000 17 O 2.620238 0.000000 18 H 3.228909 4.439170 0.000000 19 H 4.480745 3.449251 3.725996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487837 0.5511752 0.5055436 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30884 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155894 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838012 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847520 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389948 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330059 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842797 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854291 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570559 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576603 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840997 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837126 Mulliken charges: 1 1 C -0.123511 2 C -0.188137 3 C 0.069121 4 C 0.031957 5 C -0.149570 6 C -0.155894 7 H 0.161988 8 H 0.145165 9 H 0.152480 10 C -0.389948 11 C -0.330059 12 H 0.150637 13 H 0.148142 14 H 0.157203 15 S 1.145709 16 O -0.570559 17 O -0.576603 18 H 0.159003 19 H 0.162874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021654 2 C -0.035657 3 C 0.069121 4 C 0.031957 5 C 0.001067 6 C -0.007752 10 C -0.065086 11 C -0.013853 15 S 1.145709 16 O -0.570559 17 O -0.576603 APT charges: 1 1 C -0.123511 2 C -0.188137 3 C 0.069121 4 C 0.031957 5 C -0.149570 6 C -0.155894 7 H 0.161988 8 H 0.145165 9 H 0.152480 10 C -0.389948 11 C -0.330059 12 H 0.150637 13 H 0.148142 14 H 0.157203 15 S 1.145709 16 O -0.570559 17 O -0.576603 18 H 0.159003 19 H 0.162874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021654 2 C -0.035657 3 C 0.069121 4 C 0.031957 5 C 0.001067 6 C -0.007752 10 C -0.065086 11 C -0.013853 15 S 1.145709 16 O -0.570559 17 O -0.576603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1586 Z= -1.4936 Tot= 1.9093 N-N= 3.220099205471D+02 E-N=-5.727558249166D+02 KE=-3.406296129382D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.261 13.843 114.518 -39.662 -1.434 43.580 This type of calculation cannot be archived. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:26:01 2018.