Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------- Exo IRC ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71874 -1.13953 -0.45111 C 1.56562 -1.55528 0.12463 C 0.58463 -0.60644 0.64634 C 0.88536 0.81545 0.5138 C 2.13037 1.19741 -0.14338 C 3.01054 0.27165 -0.59291 H -1.2472 -0.4689 1.78913 H 3.45785 -1.84887 -0.82397 H 1.33705 -2.61444 0.2361 C -0.63161 -1.04442 1.1056 C -0.04293 1.76567 0.85108 H 2.32776 2.26492 -0.24801 H 3.94752 0.55306 -1.06821 H 0.06651 2.80516 0.56461 O -1.45927 1.18649 -0.55398 H -0.86729 1.59265 1.53326 H -0.88962 -2.09563 1.12541 S -1.98393 -0.16857 -0.60379 O -3.25498 -0.65121 -0.16752 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 2.718743 -1.139534 -0.451113 2 6 0 1.565622 -1.555282 0.124631 3 6 0 0.584629 -0.606440 0.646335 4 6 0 0.885360 0.815454 0.513801 5 6 0 2.130374 1.197405 -0.143379 6 6 0 3.010542 0.271653 -0.592908 7 1 0 -1.247203 -0.468896 1.789129 8 1 0 3.457851 -1.848867 -0.823966 9 1 0 1.337052 -2.614436 0.236098 10 6 0 -0.631611 -1.044419 1.105601 11 6 0 -0.042930 1.765668 0.851077 12 1 0 2.327759 2.264919 -0.248008 13 1 0 3.947517 0.553059 -1.068211 14 1 0 0.066507 2.805157 0.564605 15 8 0 -1.459271 1.186489 -0.553977 16 1 0 -0.867290 1.592650 1.533257 17 1 0 -0.889622 -2.095632 1.125413 18 16 0 -1.983934 -0.168574 -0.603788 19 8 0 -3.254979 -0.651212 -0.167521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458256 1.461104 0.000000 4 C 2.848566 2.496918 1.459379 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437283 2.862136 2.457015 1.354175 7 H 4.604038 3.444238 2.163447 2.797113 4.233104 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134635 1.089255 2.183228 3.470633 3.911968 10 C 3.695575 2.459902 1.371857 2.471954 3.770184 11 C 4.214586 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913266 3.476069 2.182159 1.090639 13 H 2.180726 3.397263 3.948813 3.456648 2.138342 14 H 4.860723 4.631884 3.451684 2.152213 2.710287 15 O 4.782966 4.138574 2.972015 2.602904 3.613068 16 H 4.925666 4.220517 2.780413 2.171430 3.457357 17 H 4.052142 2.705876 2.149564 3.463965 4.644814 18 S 4.804294 3.879807 2.889991 3.232671 4.359519 19 O 6.000353 4.913338 3.925170 4.444965 5.693856 6 7 8 9 10 6 C 0.000000 7 H 4.934664 0.000000 8 H 2.179467 5.556088 0.000000 9 H 3.437634 3.700489 2.491510 0.000000 10 C 4.228742 1.085076 4.592828 2.663949 0.000000 11 C 3.693354 2.706195 5.303405 4.633342 2.882346 12 H 2.135008 4.940043 4.304889 5.002396 4.641319 13 H 1.087669 6.016137 2.463468 4.306829 5.314679 14 H 4.052878 3.734262 5.923621 5.576216 3.949592 15 O 4.562638 2.876703 5.784840 4.784420 2.901064 16 H 4.615538 2.111818 6.008942 4.923547 2.681896 17 H 4.875238 1.792945 4.770901 2.453185 1.082595 18 S 5.013852 2.521709 5.699551 4.209109 2.349020 19 O 6.347392 2.809427 6.850356 5.010380 2.942365 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495358 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 O 2.077414 3.949459 5.468000 2.489841 0.000000 16 H 1.083916 3.719299 5.570525 1.811198 2.207250 17 H 3.962548 5.590369 5.935104 5.024582 3.730572 18 S 3.102486 4.963785 5.993209 3.796383 1.453942 19 O 4.146819 6.298989 7.357816 4.849202 2.598280 16 17 18 19 16 H 0.000000 17 H 3.710830 0.000000 18 S 2.985928 2.810909 0.000000 19 O 3.691696 3.058258 1.427874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113695 0.6908595 0.5919458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165868671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778311856E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-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=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795478 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543474 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801845 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204522 4 C -0.142569 5 C -0.069769 6 C -0.221148 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543474 11 C -0.089124 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 O -0.638809 16 H 0.147592 17 H 0.176693 18 S 1.198155 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099214 3 C 0.204522 4 C -0.142569 5 C 0.073553 6 C -0.066661 10 C -0.188196 11 C 0.206233 15 O -0.638809 18 S 1.198155 19 O -0.633190 APT charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204522 4 C -0.142569 5 C -0.069769 6 C -0.221148 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543474 11 C -0.089124 12 H 0.143321 13 H 0.154487 14 H 0.147765 15 O -0.638809 16 H 0.147592 17 H 0.176693 18 S 1.198155 19 O -0.633190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099214 3 C 0.204522 4 C -0.142569 5 C 0.073553 6 C -0.066661 10 C -0.188196 11 C 0.206233 15 O -0.638809 18 S 1.198155 19 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165868671D+02 E-N=-6.031499641276D+02 KE=-3.430472378919D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.268 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001727 0.000001705 -0.000000774 2 6 -0.000001903 0.000000448 0.000001202 3 6 0.000003657 0.000002859 -0.000003394 4 6 0.000009320 -0.000009605 0.000000217 5 6 -0.000003057 0.000001314 0.000002797 6 6 0.000000514 -0.000003079 -0.000000534 7 1 0.000000504 -0.000000808 -0.000000849 8 1 -0.000000111 0.000000067 -0.000000003 9 1 0.000000031 0.000000108 -0.000000102 10 6 -0.000006309 0.000003274 -0.000001062 11 6 -0.000017986 0.000001370 -0.000013303 12 1 0.000000027 -0.000000181 0.000000092 13 1 0.000000059 0.000000021 -0.000000057 14 1 0.000002353 0.000001370 0.000002464 15 8 0.000007779 0.000012357 0.000006619 16 1 0.000001736 -0.000000190 0.000002971 17 1 -0.000000322 0.000000992 -0.000000851 18 16 0.000002035 -0.000011636 0.000003706 19 8 -0.000000053 -0.000000386 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017986 RMS 0.000004677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766636 -1.137196 -0.432177 2 6 0 1.612234 -1.553236 0.144122 3 6 0 0.632348 -0.604046 0.661490 4 6 0 0.931629 0.813383 0.528726 5 6 0 2.175113 1.198091 -0.124482 6 6 0 3.057729 0.272233 -0.573671 7 1 0 -1.197610 -0.470802 1.810915 8 1 0 3.505218 -1.847519 -0.804346 9 1 0 1.384351 -2.612418 0.255851 10 6 0 -0.594652 -1.039277 1.109606 11 6 0 -0.011762 1.761256 0.853766 12 1 0 2.372620 2.265553 -0.228748 13 1 0 3.994810 0.555486 -1.047503 14 1 0 0.093435 2.798977 0.557724 15 8 0 -1.399298 1.190539 -0.523162 16 1 0 -0.818505 1.591687 1.558846 17 1 0 -0.849651 -2.091414 1.129970 18 16 0 -1.930265 -0.169358 -0.579488 19 8 0 -3.206403 -0.647290 -0.148247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456734 1.459044 0.000000 4 C 2.845232 2.492394 1.454751 0.000000 5 C 2.428608 2.821131 2.499115 1.456343 0.000000 6 C 1.446113 2.436600 2.859364 2.455285 1.355727 7 H 4.603345 3.441669 2.165104 2.797641 4.231575 8 H 1.090217 2.137658 3.456629 3.934570 3.392217 9 H 2.135504 1.089165 2.182569 3.466342 3.910235 10 C 3.699316 2.463059 1.376867 2.469677 3.768340 11 C 4.215942 3.758565 2.458963 1.376263 2.461005 12 H 3.431520 3.911569 3.472128 2.181519 1.090576 13 H 2.179956 3.397550 3.946052 3.454575 2.139207 14 H 4.859976 4.628129 3.446993 2.155457 2.713232 15 O 4.773011 4.128305 2.958297 2.584944 3.596585 16 H 4.925872 4.219061 2.780551 2.174827 3.456915 17 H 4.053193 2.705995 2.151291 3.460100 4.641518 18 S 4.797842 3.871438 2.880272 3.222476 4.350986 19 O 5.999819 4.911770 3.923462 4.440177 5.689175 6 7 8 9 10 6 C 0.000000 7 H 4.934193 0.000000 8 H 2.178716 5.554415 0.000000 9 H 3.436497 3.697467 2.491418 0.000000 10 C 4.230055 1.085613 4.596238 2.668356 0.000000 11 C 3.698181 2.702675 5.304879 4.629865 2.871968 12 H 2.135807 4.939070 4.304818 5.000611 4.638728 13 H 1.087598 6.015401 2.464398 4.306837 5.315971 14 H 4.056049 3.732122 5.923295 5.571426 3.938303 15 O 4.550926 2.872046 5.776083 4.776824 2.878449 16 H 4.616685 2.112136 6.008943 4.921876 2.678413 17 H 4.874098 1.791966 4.771367 2.454851 1.082788 18 S 5.007506 2.518269 5.693088 4.201549 2.322426 19 O 6.345539 2.811533 6.849589 5.009995 2.925252 11 12 13 14 15 11 C 0.000000 12 H 2.666726 0.000000 13 H 4.595794 2.495233 0.000000 14 H 1.084238 2.469366 4.778152 0.000000 15 O 2.036395 3.933155 5.456613 2.446148 0.000000 16 H 1.084771 3.719257 5.570886 1.814230 2.198408 17 H 3.952393 5.586798 5.934330 5.013262 3.715666 18 S 3.076059 4.956474 5.987566 3.768239 1.460965 19 O 4.124422 6.294175 7.356141 4.823286 2.604574 16 17 18 19 16 H 0.000000 17 H 3.708117 0.000000 18 S 2.984923 2.790031 0.000000 19 O 3.691781 3.045261 1.429307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253706 0.6935013 0.5933549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6698866598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.089557 0.001998 0.034228 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.392557349153E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-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=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-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 0.000161853 0.000282996 0.000021906 2 6 -0.000268816 0.000151216 0.000261405 3 6 0.000450371 0.000344051 -0.000531502 4 6 0.000247296 -0.000761569 -0.000500794 5 6 -0.000484683 -0.000000875 0.000214690 6 6 0.000015773 -0.000256293 0.000087396 7 1 0.000117720 -0.000117361 0.000042340 8 1 -0.000005344 0.000003374 0.000008779 9 1 -0.000003888 0.000009054 0.000009967 10 6 -0.001708172 0.000536689 -0.001638597 11 6 -0.002626997 -0.000546337 -0.001929223 12 1 -0.000025696 -0.000005862 0.000006081 13 1 -0.000005810 0.000011896 0.000018286 14 1 -0.000151541 -0.000073505 -0.000171705 15 8 0.002299478 0.001053182 0.002085872 16 1 0.000188734 0.000057416 0.000056268 17 1 -0.000046976 0.000020767 -0.000087519 18 16 0.001718310 -0.001086745 0.001862016 19 8 0.000128389 0.000377906 0.000184336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626997 RMS 0.000812357 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 = 0.000003643 at pt 43 Maximum DWI gradient std dev = 0.070601555 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.767223 -1.135772 -0.431781 2 6 0 1.611174 -1.552109 0.145571 3 6 0 0.633485 -0.602338 0.658326 4 6 0 0.931320 0.809608 0.525529 5 6 0 2.172454 1.197606 -0.123304 6 6 0 3.057595 0.271239 -0.572872 7 1 0 -1.193218 -0.474764 1.817416 8 1 0 3.504726 -1.847480 -0.803611 9 1 0 1.383894 -2.611335 0.257017 10 6 0 -0.605557 -1.034724 1.096095 11 6 0 -0.029201 1.755599 0.838085 12 1 0 2.370305 2.264913 -0.227642 13 1 0 3.994387 0.556709 -1.045781 14 1 0 0.075513 2.792153 0.535990 15 8 0 -1.386410 1.195070 -0.510728 16 1 0 -0.814877 1.591033 1.568681 17 1 0 -0.855478 -2.088250 1.119228 18 16 0 -1.924840 -0.171659 -0.573979 19 8 0 -3.205816 -0.645236 -0.147168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.454735 1.456318 0.000000 4 C 2.841036 2.486821 1.449114 0.000000 5 C 2.427666 2.819266 2.493826 1.453251 0.000000 6 C 1.443573 2.435752 2.855748 2.453032 1.357845 7 H 4.602272 3.438074 2.167166 2.798615 4.229771 8 H 1.090274 2.138628 3.454224 3.930540 3.392686 9 H 2.136662 1.089053 2.181796 3.461181 3.908261 10 C 3.704087 2.466796 1.383410 2.467609 3.766639 11 C 4.218124 3.756506 2.455877 1.383904 2.466355 12 H 3.429850 3.909632 3.467364 2.180793 1.090493 13 H 2.178857 3.397961 3.942466 3.451862 2.140364 14 H 4.859062 4.624208 3.442218 2.159399 2.715586 15 O 4.763583 4.118644 2.945732 2.567933 3.579890 16 H 4.926333 4.217856 2.781613 2.178990 3.455683 17 H 4.054233 2.705519 2.153457 3.455822 4.637792 18 S 4.792201 3.863521 2.872123 3.213947 4.343479 19 O 5.999901 4.910347 3.923122 4.436776 5.685281 6 7 8 9 10 6 C 0.000000 7 H 4.933498 0.000000 8 H 2.177645 5.552010 0.000000 9 H 3.434999 3.693412 2.491252 0.000000 10 C 4.231981 1.085912 4.600422 2.673513 0.000000 11 C 3.704380 2.699730 5.307163 4.626509 2.860883 12 H 2.136887 4.938298 4.304698 4.998569 4.636339 13 H 1.087528 6.014406 2.465469 4.306792 5.317873 14 H 4.059236 3.731551 5.922856 5.566630 3.927157 15 O 4.539439 2.871571 5.767677 4.769983 2.857200 16 H 4.617807 2.114835 6.009169 4.920869 2.676145 17 H 4.872631 1.790216 4.771442 2.455975 1.083012 18 S 5.002081 2.519110 5.686941 4.194079 2.296637 19 O 6.344404 2.817658 6.848918 5.009426 2.908393 11 12 13 14 15 11 C 0.000000 12 H 2.674473 0.000000 13 H 4.601690 2.494986 0.000000 14 H 1.084745 2.475316 4.780877 0.000000 15 O 1.993867 3.916326 5.444884 2.404893 0.000000 16 H 1.085421 3.718370 5.570840 1.817123 2.192574 17 H 3.941694 5.582989 5.933319 5.002524 3.703895 18 S 3.049868 4.950263 5.982506 3.744012 1.470325 19 O 4.101903 6.290355 7.354937 4.800986 2.613262 16 17 18 19 16 H 0.000000 17 H 3.706856 0.000000 18 S 2.988327 2.771969 0.000000 19 O 3.696163 3.034821 1.430853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385283 0.6958884 0.5946077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9865304883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.464833193121E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-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=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-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 0.000319110 0.000587677 0.000060961 2 6 -0.000515181 0.000379109 0.000576056 3 6 0.000805662 0.000664212 -0.001175254 4 6 0.000320754 -0.001532670 -0.001147427 5 6 -0.001006438 -0.000077269 0.000501609 6 6 0.000019800 -0.000515874 0.000223211 7 1 0.000219642 -0.000199905 0.000138586 8 1 -0.000016205 0.000003553 0.000015944 9 1 -0.000011939 0.000025604 0.000026096 10 6 -0.003900452 0.001436428 -0.004125086 11 6 -0.006173384 -0.001629340 -0.004926693 12 1 -0.000060144 -0.000016221 0.000024483 13 1 -0.000012199 0.000031006 0.000040187 14 1 -0.000426799 -0.000160751 -0.000504128 15 8 0.005705497 0.002455247 0.005300904 16 1 0.000297945 0.000064518 0.000184687 17 1 -0.000134874 0.000072817 -0.000246411 18 16 0.004327053 -0.002410861 0.004571875 19 8 0.000242152 0.000822721 0.000460399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173384 RMS 0.001974421 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 = 0.000005287 at pt 68 Maximum DWI gradient std dev = 0.038379119 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 2.767997 -1.134191 -0.431538 2 6 0 1.609986 -1.550937 0.147156 3 6 0 0.635268 -0.600512 0.655036 4 6 0 0.931653 0.805498 0.522285 5 6 0 2.169801 1.197170 -0.121866 6 6 0 3.057588 0.269923 -0.572168 7 1 0 -1.187446 -0.479551 1.825378 8 1 0 3.504101 -1.847525 -0.803177 9 1 0 1.383384 -2.610255 0.257939 10 6 0 -0.616687 -1.030131 1.083185 11 6 0 -0.047218 1.750111 0.822503 12 1 0 2.368170 2.264238 -0.226653 13 1 0 3.993878 0.557874 -1.044442 14 1 0 0.059556 2.786015 0.516677 15 8 0 -1.373297 1.200672 -0.498474 16 1 0 -0.809637 1.591540 1.579577 17 1 0 -0.860319 -2.085305 1.110141 18 16 0 -1.919842 -0.174301 -0.568817 19 8 0 -3.205481 -0.643546 -0.146074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.452343 1.453039 0.000000 4 C 2.836253 2.480653 1.443028 0.000000 5 C 2.426723 2.817420 2.487977 1.449602 0.000000 6 C 1.440548 2.434853 2.851547 2.450360 1.360413 7 H 4.600842 3.433646 2.169474 2.799997 4.227796 8 H 1.090325 2.139806 3.451322 3.925922 3.393333 9 H 2.138059 1.088934 2.180924 3.455620 3.906302 10 C 3.709622 2.470923 1.391142 2.466070 3.765306 11 C 4.221049 3.754908 2.453418 1.393059 2.472397 12 H 3.427997 3.907702 3.462242 2.180003 1.090397 13 H 2.177504 3.398519 3.938318 3.448648 2.141753 14 H 4.858270 4.620555 3.437900 2.164032 2.717591 15 O 4.754617 4.109522 2.934142 2.551648 3.563059 16 H 4.926831 4.216820 2.783455 2.183535 3.453619 17 H 4.055375 2.704681 2.156040 3.451591 4.634016 18 S 4.787073 3.855830 2.864971 3.206483 4.336574 19 O 6.000389 4.908978 3.923644 4.434220 5.681767 6 7 8 9 10 6 C 0.000000 7 H 4.932570 0.000000 8 H 2.176311 5.548988 0.000000 9 H 3.433288 3.688622 2.491017 0.000000 10 C 4.234457 1.086165 4.605148 2.679199 0.000000 11 C 3.711588 2.697641 5.310149 4.623651 2.849911 12 H 2.138217 4.937774 4.304570 4.996531 4.634427 13 H 1.087474 6.013172 2.466584 4.306730 5.320326 14 H 4.062573 3.732510 5.922550 5.562302 3.916786 15 O 4.528185 2.873670 5.759632 4.763887 2.837356 16 H 4.618669 2.119570 6.009411 4.920484 2.675219 17 H 4.871063 1.788021 4.771319 2.456832 1.083270 18 S 4.997215 2.522251 5.681000 4.186729 2.271512 19 O 6.343659 2.825948 6.848346 5.008878 2.891778 11 12 13 14 15 11 C 0.000000 12 H 2.683124 0.000000 13 H 4.608403 2.494672 0.000000 14 H 1.085370 2.480824 4.783367 0.000000 15 O 1.950730 3.899184 5.433032 2.365779 0.000000 16 H 1.086088 3.716645 5.570252 1.819896 2.188330 17 H 3.931193 5.579309 5.932272 4.992807 3.694379 18 S 3.024211 4.944755 5.977825 3.722873 1.481287 19 O 4.079504 6.287073 7.353996 4.781380 2.623400 16 17 18 19 16 H 0.000000 17 H 3.707038 0.000000 18 S 2.994386 2.755616 0.000000 19 O 3.703181 3.025976 1.432400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508614 0.6981063 0.5957359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2747347337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.611341094753E-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=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 0.000592655 0.001040569 0.000068997 2 6 -0.000865713 0.000710504 0.001042559 3 6 0.001428469 0.001085718 -0.002074386 4 6 0.000581971 -0.002610076 -0.002018801 5 6 -0.001682144 -0.000182341 0.000984479 6 6 0.000063404 -0.000965558 0.000377426 7 1 0.000385989 -0.000324240 0.000334184 8 1 -0.000035834 0.000000391 0.000016041 9 1 -0.000025239 0.000049359 0.000039390 10 6 -0.006870578 0.002709311 -0.007325842 11 6 -0.011158853 -0.003108435 -0.009058918 12 1 -0.000103074 -0.000033024 0.000045154 13 1 -0.000024877 0.000056120 0.000055764 14 1 -0.000734045 -0.000278175 -0.000870150 15 8 0.010470284 0.004933264 0.009618932 16 1 0.000466651 0.000104832 0.000415048 17 1 -0.000222072 0.000136757 -0.000414488 18 16 0.007498849 -0.004564206 0.007902109 19 8 0.000234156 0.001239230 0.000862501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011158853 RMS 0.003560595 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016176912 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # 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 2.768948 -1.132486 -0.431421 2 6 0 1.608677 -1.549745 0.148859 3 6 0 0.637554 -0.598727 0.651631 4 6 0 0.932518 0.801234 0.518975 5 6 0 2.167159 1.196802 -0.120198 6 6 0 3.057690 0.268331 -0.571540 7 1 0 -1.180640 -0.484944 1.834189 8 1 0 3.503368 -1.847644 -0.802988 9 1 0 1.382862 -2.609218 0.258642 10 6 0 -0.627932 -1.025552 1.070882 11 6 0 -0.065689 1.744773 0.807024 12 1 0 2.366198 2.263558 -0.225772 13 1 0 3.993292 0.558999 -1.043452 14 1 0 0.045297 2.780515 0.499556 15 8 0 -1.360041 1.207189 -0.486365 16 1 0 -0.803082 1.593051 1.590870 17 1 0 -0.864480 -2.082549 1.102243 18 16 0 -1.915204 -0.177235 -0.563959 19 8 0 -3.205344 -0.642139 -0.144962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362739 0.000000 3 C 2.449641 1.449240 0.000000 4 C 2.831077 2.474122 1.436833 0.000000 5 C 2.425818 2.815638 2.481801 1.445460 0.000000 6 C 1.437113 2.433930 2.846927 2.447358 1.363383 7 H 4.599080 3.428473 2.171916 2.801692 4.225595 8 H 1.090360 2.141170 3.447985 3.920894 3.394158 9 H 2.139663 1.088819 2.179908 3.449893 3.904412 10 C 3.715796 2.475343 1.399788 2.465107 3.764314 11 C 4.224634 3.753736 2.451671 1.403444 2.479036 12 H 3.426020 3.905825 3.456981 2.179100 1.090289 13 H 2.175942 3.399235 3.933779 3.445025 2.143351 14 H 4.857630 4.617174 3.434118 2.169123 2.719290 15 O 4.746119 4.100912 2.923483 2.536008 3.546171 16 H 4.927232 4.215821 2.785945 2.188205 3.450667 17 H 4.056666 2.703576 2.158908 3.447550 4.630263 18 S 4.782399 3.848328 2.858651 3.199948 4.330195 19 O 6.001221 4.907634 3.924832 4.432385 5.678565 6 7 8 9 10 6 C 0.000000 7 H 4.931368 0.000000 8 H 2.174752 5.545410 0.000000 9 H 3.431405 3.683263 2.490702 0.000000 10 C 4.237392 1.086453 4.610299 2.685334 0.000000 11 C 3.719652 2.696261 5.313734 4.621284 2.839092 12 H 2.139777 4.937384 4.304453 4.994552 4.632965 13 H 1.087447 6.011672 2.467748 4.306669 5.323243 14 H 4.066058 3.734620 5.922392 5.558448 3.907147 15 O 4.517195 2.877581 5.751956 4.758520 2.818889 16 H 4.619141 2.125986 6.009530 4.920594 2.675471 17 H 4.869456 1.785509 4.771077 2.457557 1.083596 18 S 4.992820 2.526931 5.675237 4.179527 2.247090 19 O 6.343225 2.835697 6.847850 5.008385 2.875471 11 12 13 14 15 11 C 0.000000 12 H 2.692559 0.000000 13 H 4.615804 2.494305 0.000000 14 H 1.086101 2.485946 4.785674 0.000000 15 O 1.907145 3.881840 5.421132 2.328599 0.000000 16 H 1.086823 3.714042 5.569033 1.822303 2.184949 17 H 3.920920 5.575800 5.931250 4.984006 3.686683 18 S 2.999069 4.939862 5.973465 3.704445 1.493605 19 O 4.057223 6.284240 7.353256 4.764098 2.634713 16 17 18 19 16 H 0.000000 17 H 3.708444 0.000000 18 S 3.002335 2.740523 0.000000 19 O 3.712148 3.018268 1.433930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624079 0.7001760 0.5967491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5391287441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.853392240907E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-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 0.000997784 0.001635469 0.000042621 2 6 -0.001326091 0.001104024 0.001655660 3 6 0.002312363 0.001482546 -0.003219851 4 6 0.001056453 -0.003868944 -0.003125462 5 6 -0.002482261 -0.000270170 0.001659608 6 6 0.000152475 -0.001616985 0.000547764 7 1 0.000616346 -0.000494208 0.000602769 8 1 -0.000063498 -0.000006504 0.000008663 9 1 -0.000040436 0.000075584 0.000046734 10 6 -0.010475715 0.004229678 -0.010973575 11 6 -0.017384796 -0.004873637 -0.014094257 12 1 -0.000150478 -0.000053113 0.000064026 13 1 -0.000044326 0.000086360 0.000062545 14 1 -0.001039053 -0.000401602 -0.001225235 15 8 0.016364999 0.008559353 0.014817168 16 1 0.000709463 0.000194992 0.000708568 17 1 -0.000307416 0.000204106 -0.000583642 18 16 0.010999588 -0.007605181 0.011632878 19 8 0.000104598 0.001618231 0.001373017 ------------------------------------------------------------------- Cartesian Forces: Max 0.017384796 RMS 0.005496991 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 = 0.000003975 at pt 69 Maximum DWI gradient std dev = 0.008359213 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07686 # 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 2.770043 -1.130704 -0.431387 2 6 0 1.607279 -1.548563 0.150654 3 6 0 0.640107 -0.597150 0.648128 4 6 0 0.933712 0.797051 0.515578 5 6 0 2.164544 1.196511 -0.118350 6 6 0 3.057871 0.266537 -0.570954 7 1 0 -1.173153 -0.490759 1.843280 8 1 0 3.502550 -1.847822 -0.802976 9 1 0 1.382364 -2.608254 0.259160 10 6 0 -0.639165 -1.021018 1.059100 11 6 0 -0.084465 1.739506 0.791596 12 1 0 2.364353 2.262896 -0.224997 13 1 0 3.992641 0.560106 -1.042742 14 1 0 0.032427 2.775533 0.484297 15 8 0 -1.346691 1.214473 -0.474342 16 1 0 -0.795491 1.595420 1.601961 17 1 0 -0.868255 -2.079956 1.095038 18 16 0 -1.910822 -0.180421 -0.559331 19 8 0 -3.205356 -0.640921 -0.143829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365796 0.000000 3 C 2.446766 1.445022 0.000000 4 C 2.825791 2.467543 1.430934 0.000000 5 C 2.424985 2.813955 2.475605 1.440966 0.000000 6 C 1.433390 2.433007 2.842130 2.444187 1.366651 7 H 4.597003 3.422679 2.174308 2.803591 4.223162 8 H 1.090368 2.142667 3.444338 3.915721 3.395134 9 H 2.141416 1.088717 2.178711 3.444292 3.902635 10 C 3.722403 2.479937 1.408935 2.464697 3.763590 11 C 4.228713 3.752893 2.450622 1.414599 2.486140 12 H 3.423989 3.904036 3.451846 2.178047 1.090171 13 H 2.174245 3.400093 3.929093 3.441156 2.145099 14 H 4.857129 4.614031 3.430904 2.174323 2.720738 15 O 4.738058 4.092789 2.913637 2.520797 3.529281 16 H 4.927402 4.214763 2.788925 2.192661 3.446797 17 H 4.058111 2.702315 2.161850 3.443839 4.626599 18 S 4.778065 3.840954 2.852869 3.194097 4.324236 19 O 6.002330 4.906321 3.926410 4.431079 5.675617 6 7 8 9 10 6 C 0.000000 7 H 4.929866 0.000000 8 H 2.173036 5.541344 0.000000 9 H 3.429408 3.677484 2.490297 0.000000 10 C 4.240631 1.086856 4.615706 2.691803 0.000000 11 C 3.728332 2.695433 5.317731 4.619318 2.828382 12 H 2.141519 4.937037 4.304364 4.992676 4.631859 13 H 1.087457 6.009897 2.468966 4.306623 5.326474 14 H 4.069634 3.737502 5.922350 5.555014 3.898106 15 O 4.506448 2.882585 5.744631 4.753841 2.801688 16 H 4.619079 2.133777 6.009392 4.921082 2.676730 17 H 4.867856 1.782800 4.770774 2.458267 1.084031 18 S 4.988769 2.532390 5.669585 4.172455 2.223293 19 O 6.343021 2.846225 6.847415 5.007991 2.859518 11 12 13 14 15 11 C 0.000000 12 H 2.702612 0.000000 13 H 4.623697 2.493897 0.000000 14 H 1.086944 2.490737 4.787824 0.000000 15 O 1.863188 3.864352 5.409227 2.293003 0.000000 16 H 1.087662 3.710514 5.567094 1.824085 2.181737 17 H 3.910843 5.572487 5.930290 4.975942 3.680368 18 S 2.974340 4.935454 5.969334 3.688229 1.507048 19 O 4.035023 6.281751 7.352664 4.748677 2.646953 16 17 18 19 16 H 0.000000 17 H 3.710883 0.000000 18 S 3.011438 2.726191 0.000000 19 O 3.722426 3.011254 1.435451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732672 0.7021337 0.5976649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7861977776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120418532464E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-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=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-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 0.001485097 0.002273644 0.000005259 2 6 -0.001831664 0.001483725 0.002337997 3 6 0.003215363 0.001655838 -0.004490868 4 6 0.001583226 -0.004982062 -0.004383336 5 6 -0.003295720 -0.000306243 0.002441153 6 6 0.000270148 -0.002363415 0.000736074 7 1 0.000868630 -0.000683249 0.000869260 8 1 -0.000095012 -0.000016809 -0.000003568 9 1 -0.000051915 0.000097679 0.000047863 10 6 -0.014209720 0.005789458 -0.014627888 11 6 -0.024074331 -0.006774910 -0.019481259 12 1 -0.000196199 -0.000071644 0.000079245 13 1 -0.000068931 0.000119376 0.000061261 14 1 -0.001310209 -0.000513388 -0.001526716 15 8 0.022661517 0.012901322 0.020349306 16 1 0.000992487 0.000325680 0.000981331 17 1 -0.000399112 0.000269181 -0.000760269 18 16 0.014545698 -0.011188936 0.015429370 19 8 -0.000089351 0.001984753 0.001935784 ------------------------------------------------------------------- Cartesian Forces: Max 0.024074331 RMS 0.007564419 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 = 0.000001704 at pt 25 Maximum DWI gradient std dev = 0.005510875 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34613 # 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 2.771239 -1.128903 -0.431388 2 6 0 1.605842 -1.547421 0.152508 3 6 0 0.642663 -0.595921 0.644549 4 6 0 0.934996 0.793173 0.512077 5 6 0 2.161985 1.196298 -0.116379 6 6 0 3.058100 0.264634 -0.570372 7 1 0 -1.165354 -0.496801 1.852109 8 1 0 3.501672 -1.848048 -0.803075 9 1 0 1.381928 -2.607386 0.259544 10 6 0 -0.650268 -1.016530 1.047699 11 6 0 -0.103405 1.734190 0.776135 12 1 0 2.362603 2.262272 -0.224300 13 1 0 3.991934 0.561222 -1.042235 14 1 0 0.020606 2.770915 0.470519 15 8 0 -1.333285 1.222364 -0.462324 16 1 0 -0.787185 1.598474 1.612303 17 1 0 -0.871945 -2.077470 1.088040 18 16 0 -1.906578 -0.183813 -0.554833 19 8 0 -3.205461 -0.639792 -0.142671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369029 0.000000 3 C 2.443880 1.440546 0.000000 4 C 2.820690 2.461240 1.425688 0.000000 5 C 2.424248 2.812399 2.469696 1.436304 0.000000 6 C 1.429529 2.432109 2.837415 2.441028 1.370083 7 H 4.594636 3.416427 2.176454 2.805564 4.220511 8 H 1.090345 2.144222 3.440548 3.910690 3.396226 9 H 2.143241 1.088632 2.177323 3.439087 3.901002 10 C 3.729214 2.484602 1.418137 2.464747 3.763038 11 C 4.233084 3.752254 2.450173 1.426014 2.493572 12 H 3.421979 3.902363 3.447079 2.176825 1.090044 13 H 2.172499 3.401061 3.924517 3.437231 2.146914 14 H 4.856748 4.611088 3.428240 2.179289 2.722017 15 O 4.730384 4.085119 2.904427 2.505745 3.512445 16 H 4.927235 4.213578 2.792200 2.196569 3.442048 17 H 4.059708 2.701037 2.164651 3.440546 4.623085 18 S 4.773930 3.833648 2.847276 3.188627 4.318583 19 O 6.003626 4.905054 3.928066 4.430064 5.672865 6 7 8 9 10 6 C 0.000000 7 H 4.928058 0.000000 8 H 2.171252 5.536877 0.000000 9 H 3.427362 3.671441 2.489793 0.000000 10 C 4.243999 1.087432 4.621189 2.698487 0.000000 11 C 3.737350 2.694954 5.321928 4.617615 2.817671 12 H 2.143371 4.936642 4.304323 4.990932 4.630974 13 H 1.087504 6.007849 2.470250 4.306603 5.329837 14 H 4.073238 3.740757 5.922389 5.551922 3.889467 15 O 4.495907 2.887962 5.737626 4.749785 2.785557 16 H 4.618378 2.142590 6.008898 4.921815 2.678763 17 H 4.866317 1.780002 4.770480 2.459098 1.084602 18 S 4.984915 2.537861 5.663963 4.165476 2.199964 19 O 6.342957 2.856856 6.847017 5.007728 2.843927 11 12 13 14 15 11 C 0.000000 12 H 2.713104 0.000000 13 H 4.631859 2.493453 0.000000 14 H 1.087924 2.495283 4.789845 0.000000 15 O 1.818887 3.846771 5.397347 2.258589 0.000000 16 H 1.088647 3.706063 5.564390 1.825053 2.178017 17 H 3.900858 5.569372 5.929425 4.968382 3.674965 18 S 2.949855 4.931378 5.965323 3.673664 1.521367 19 O 4.012823 6.279488 7.352152 4.734600 2.659858 16 17 18 19 16 H 0.000000 17 H 3.714108 0.000000 18 S 3.020937 2.712091 0.000000 19 O 3.733339 3.004474 1.436972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836034 0.7040235 0.5985076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0238906870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.166221947330E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-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=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-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=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-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 0.001955906 0.002809287 -0.000001582 2 6 -0.002267419 0.001762295 0.002966676 3 6 0.003788889 0.001472033 -0.005705070 4 6 0.001887176 -0.005608052 -0.005640232 5 6 -0.003970515 -0.000282186 0.003189545 6 6 0.000382838 -0.003024415 0.000946913 7 1 0.001084499 -0.000853067 0.001050961 8 1 -0.000124229 -0.000029187 -0.000015941 9 1 -0.000054326 0.000109991 0.000045409 10 6 -0.017430892 0.007171368 -0.017846271 11 6 -0.030148200 -0.008647614 -0.024504883 12 1 -0.000233756 -0.000083865 0.000091405 13 1 -0.000095324 0.000151749 0.000055959 14 1 -0.001519446 -0.000601577 -0.001743134 15 8 0.028382468 0.017228415 0.025489696 16 1 0.001257792 0.000469037 0.001144407 17 1 -0.000504138 0.000328267 -0.000948963 18 16 0.017870747 -0.014751747 0.018948866 19 8 -0.000262071 0.002379268 0.002476240 ------------------------------------------------------------------- Cartesian Forces: Max 0.030148200 RMS 0.009470215 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 = 0.000004958 at pt 27 Maximum DWI gradient std dev = 0.004457407 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61540 # 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 2.772493 -1.127139 -0.431380 2 6 0 1.604419 -1.546347 0.154386 3 6 0 0.644996 -0.595108 0.640901 4 6 0 0.936150 0.789746 0.508452 5 6 0 2.159511 1.196153 -0.114331 6 6 0 3.058350 0.262713 -0.569758 7 1 0 -1.157562 -0.502908 1.860241 8 1 0 3.500759 -1.848316 -0.803229 9 1 0 1.381588 -2.606628 0.259845 10 6 0 -0.661159 -1.012074 1.036522 11 6 0 -0.122374 1.728721 0.760568 12 1 0 2.360923 2.261700 -0.223640 13 1 0 3.991175 0.562365 -1.041854 14 1 0 0.009567 2.766541 0.457891 15 8 0 -1.319872 1.230718 -0.450249 16 1 0 -0.778489 1.602025 1.621465 17 1 0 -0.875803 -2.075028 1.080857 18 16 0 -1.902354 -0.187377 -0.550364 19 8 0 -3.205602 -0.638665 -0.141486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372317 0.000000 3 C 2.441125 1.435982 0.000000 4 C 2.816006 2.455458 1.421314 0.000000 5 C 2.423625 2.810986 2.464295 1.431656 0.000000 6 C 1.425677 2.431255 2.832990 2.438039 1.373549 7 H 4.592006 3.409875 2.178188 2.807475 4.217667 8 H 1.090293 2.145767 3.436775 3.906033 3.397399 9 H 2.145063 1.088563 2.175772 3.434468 3.899528 10 C 3.736033 2.489268 1.427031 2.465119 3.762567 11 C 4.237562 3.751712 2.450175 1.437258 2.501215 12 H 3.420056 3.900824 3.442847 2.175451 1.089911 13 H 2.170781 3.402097 3.920246 3.433414 2.148716 14 H 4.856471 4.608326 3.426069 2.183765 2.723199 15 O 4.723061 4.077886 2.895678 2.490622 3.495732 16 H 4.926660 4.212222 2.795569 2.199678 3.436504 17 H 4.061455 2.699880 2.167153 3.437696 4.619766 18 S 4.769854 3.826347 2.841539 3.183231 4.313123 19 O 6.005020 4.903848 3.929520 4.429095 5.670250 6 7 8 9 10 6 C 0.000000 7 H 4.925950 0.000000 8 H 2.169488 5.532101 0.000000 9 H 3.425331 3.665267 2.489186 0.000000 10 C 4.247349 1.088200 4.626613 2.705299 0.000000 11 C 3.746459 2.694636 5.326138 4.616045 2.806849 12 H 2.145262 4.936127 4.304345 4.989336 4.630183 13 H 1.087579 6.005536 2.471606 4.306609 5.333172 14 H 4.076800 3.744071 5.922478 5.549108 3.881059 15 O 4.485549 2.893124 5.730927 4.746297 2.770290 16 H 4.616985 2.152081 6.007991 4.922672 2.681313 17 H 4.864887 1.777186 4.770269 2.460177 1.085315 18 S 4.981119 2.542693 5.658294 4.158544 2.176901 19 O 6.342949 2.867020 6.846636 5.007619 2.828661 11 12 13 14 15 11 C 0.000000 12 H 2.723875 0.000000 13 H 4.640086 2.492977 0.000000 14 H 1.089078 2.499645 4.791746 0.000000 15 O 1.774285 3.829169 5.385529 2.225057 0.000000 16 H 1.089808 3.700742 5.560922 1.825112 2.173238 17 H 3.890855 5.566446 5.928678 4.961125 3.670074 18 S 2.925457 4.927500 5.961323 3.660280 1.536327 19 O 3.990552 6.277346 7.351649 4.721439 2.673182 16 17 18 19 16 H 0.000000 17 H 3.717856 0.000000 18 S 3.030160 2.697762 0.000000 19 O 3.744271 2.997537 1.438505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935935 0.7058869 0.5993015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2596775111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.221077796364E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-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=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002319061 0.003133421 0.000056984 2 6 -0.002539820 0.001881492 0.003437437 3 6 0.003810491 0.000960142 -0.006722910 4 6 0.001769485 -0.005618968 -0.006756855 5 6 -0.004400842 -0.000210721 0.003783069 6 6 0.000460599 -0.003450978 0.001181935 7 1 0.001219062 -0.000974176 0.001101550 8 1 -0.000145782 -0.000041534 -0.000023660 9 1 -0.000045146 0.000109983 0.000043576 10 6 -0.019695289 0.008221935 -0.020349425 11 6 -0.034698059 -0.010305657 -0.028532322 12 1 -0.000258901 -0.000087502 0.000102925 13 1 -0.000119562 0.000180226 0.000051915 14 1 -0.001647231 -0.000658886 -0.001860096 15 8 0.032686578 0.020853601 0.029587524 16 1 0.001451958 0.000594379 0.001152079 17 1 -0.000622126 0.000378067 -0.001144269 18 16 0.020790040 -0.017799931 0.021957439 19 8 -0.000334517 0.002835106 0.002933103 ------------------------------------------------------------------- Cartesian Forces: Max 0.034698059 RMS 0.010971906 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 = 0.000006895 at pt 28 Maximum DWI gradient std dev = 0.003718091 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88469 # 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 2.773770 -1.125454 -0.431322 2 6 0 1.603048 -1.545366 0.156265 3 6 0 0.646941 -0.594717 0.637164 4 6 0 0.937003 0.786827 0.504674 5 6 0 2.157138 1.196071 -0.112239 6 6 0 3.058603 0.260844 -0.569079 7 1 0 -1.150019 -0.508973 1.867376 8 1 0 3.499835 -1.848621 -0.803389 9 1 0 1.381372 -2.605990 0.260116 10 6 0 -0.671815 -1.007633 1.025413 11 6 0 -0.141247 1.723045 0.744866 12 1 0 2.359301 2.261190 -0.222971 13 1 0 3.990370 0.563551 -1.041527 14 1 0 -0.000843 2.762346 0.446177 15 8 0 -1.306526 1.239415 -0.438096 16 1 0 -0.769683 1.605910 1.629165 17 1 0 -0.880019 -2.072576 1.073207 18 16 0 -1.898045 -0.191094 -0.545829 19 8 0 -3.205728 -0.637461 -0.140266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375563 0.000000 3 C 2.438595 1.431481 0.000000 4 C 2.811872 2.450333 1.417870 0.000000 5 C 2.423123 2.809730 2.459516 1.427162 0.000000 6 C 1.421945 2.430464 2.828979 2.435322 1.376950 7 H 4.589137 3.403144 2.179412 2.809219 4.214657 8 H 1.090218 2.147254 3.433143 3.901888 3.398628 9 H 2.146822 1.088507 2.174114 3.430522 3.898220 10 C 3.742728 2.493908 1.435393 2.465675 3.762118 11 C 4.242014 3.751203 2.450482 1.448039 2.508965 12 H 3.418267 3.899436 3.439217 2.173969 1.089775 13 H 2.169148 3.403166 3.916389 3.429817 2.150442 14 H 4.856281 4.605746 3.424321 2.187613 2.724321 15 O 4.716086 4.071105 2.887259 2.475292 3.479228 16 H 4.925648 4.210679 2.798865 2.201851 3.430267 17 H 4.063351 2.698955 2.169288 3.435256 4.616672 18 S 4.765710 3.818985 2.835374 3.177638 4.307753 19 O 6.006433 4.902708 3.930558 4.427952 5.667711 6 7 8 9 10 6 C 0.000000 7 H 4.923558 0.000000 8 H 2.167817 5.527095 0.000000 9 H 3.423361 3.659058 2.488480 0.000000 10 C 4.250583 1.089148 4.631894 2.712195 0.000000 11 C 3.755466 2.694356 5.330232 4.614530 2.795856 12 H 2.147137 4.935451 4.304445 4.987900 4.629398 13 H 1.087671 6.002968 2.473036 4.306638 5.336368 14 H 4.080254 3.747258 5.922599 5.546546 3.872785 15 O 4.475389 2.897682 5.724553 4.743357 2.755711 16 H 4.614894 2.161974 6.006653 4.923558 2.684157 17 H 4.863609 1.774390 4.770209 2.461613 1.086157 18 S 4.977263 2.546400 5.652508 4.151608 2.153875 19 O 6.342923 2.876296 6.846255 5.007684 2.813637 11 12 13 14 15 11 C 0.000000 12 H 2.734785 0.000000 13 H 4.648214 2.492469 0.000000 14 H 1.090448 2.503836 4.793511 0.000000 15 O 1.729501 3.811639 5.373828 2.192275 0.000000 16 H 1.091162 3.694636 5.556726 1.824258 2.167046 17 H 3.880764 5.563704 5.928065 4.954048 3.665410 18 S 2.901062 4.923711 5.957234 3.647775 1.551727 19 O 3.968184 6.275234 7.351090 4.708916 2.686695 16 17 18 19 16 H 0.000000 17 H 3.721897 0.000000 18 S 3.038589 2.682840 0.000000 19 O 3.754719 2.990150 1.440055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033918 0.7077578 0.6000666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4994134593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.282289830704E-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=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-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=8.90D-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 0.002527869 0.003213968 0.000195155 2 6 -0.002618483 0.001829379 0.003702219 3 6 0.003271621 0.000271358 -0.007496287 4 6 0.001203707 -0.005124414 -0.007656649 5 6 -0.004565156 -0.000113275 0.004160862 6 6 0.000488805 -0.003584069 0.001437910 7 1 0.001255564 -0.001035670 0.001022127 8 1 -0.000156430 -0.000051676 -0.000023450 9 1 -0.000025060 0.000098360 0.000046171 10 6 -0.020878736 0.008871707 -0.022051196 11 6 -0.037218482 -0.011545099 -0.031134096 12 1 -0.000270364 -0.000083055 0.000116566 13 1 -0.000138530 0.000202517 0.000053470 14 1 -0.001683335 -0.000680030 -0.001878043 15 8 0.035063054 0.023344371 0.032200171 16 1 0.001545693 0.000680464 0.001014590 17 1 -0.000745019 0.000414910 -0.001332064 18 16 0.023205725 -0.020073688 0.024344988 19 8 -0.000262441 0.003363943 0.003277556 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218482 RMS 0.011935940 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003118769 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15397 # 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 2.775046 -1.123870 -0.431180 2 6 0 1.601751 -1.544497 0.158129 3 6 0 0.648398 -0.594712 0.633291 4 6 0 0.937434 0.784402 0.500699 5 6 0 2.154862 1.196043 -0.110121 6 6 0 3.058843 0.259074 -0.568303 7 1 0 -1.142896 -0.514947 1.873331 8 1 0 3.498925 -1.848955 -0.803510 9 1 0 1.381309 -2.605481 0.260409 10 6 0 -0.682268 -1.003189 1.014209 11 6 0 -0.159894 1.717169 0.729058 12 1 0 2.357725 2.260747 -0.222242 13 1 0 3.989520 0.564789 -1.041188 14 1 0 -0.010675 2.758323 0.435229 15 8 0 -1.293352 1.248365 -0.425888 16 1 0 -0.760989 1.609996 1.635262 17 1 0 -0.884740 -2.070078 1.064881 18 16 0 -1.893552 -0.194972 -0.541137 19 8 0 -3.205792 -0.636106 -0.139001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378707 0.000000 3 C 2.436338 1.427149 0.000000 4 C 2.808330 2.445903 1.415301 0.000000 5 C 2.422747 2.808638 2.455382 1.422913 0.000000 6 C 1.418407 2.429751 2.825425 2.432923 1.380226 7 H 4.586047 3.396318 2.180090 2.810729 4.211505 8 H 1.090128 2.148654 3.429728 3.898303 3.399898 9 H 2.148481 1.088459 2.172417 3.427254 3.897084 10 C 3.749231 2.498525 1.443130 2.466294 3.761655 11 C 4.246355 3.750709 2.450979 1.458194 2.516723 12 H 3.416642 3.898212 3.436187 2.172433 1.089642 13 H 2.167632 3.404246 3.912981 3.426497 2.152054 14 H 4.856164 4.603365 3.422930 2.190791 2.725377 15 O 4.709500 4.064822 2.879095 2.459722 3.463038 16 H 4.924200 4.208953 2.801972 2.203061 3.423435 17 H 4.065408 2.698346 2.171056 3.433172 4.613822 18 S 4.761381 3.811474 2.828530 3.171604 4.302366 19 O 6.007804 4.901625 3.931021 4.426441 5.665176 6 7 8 9 10 6 C 0.000000 7 H 4.920904 0.000000 8 H 2.166283 5.521916 0.000000 9 H 3.421485 3.652870 2.487681 0.000000 10 C 4.253653 1.090252 4.637003 2.719173 0.000000 11 C 3.764234 2.694066 5.334132 4.613051 2.784696 12 H 2.148958 4.934597 4.304632 4.986634 4.628568 13 H 1.087769 6.000162 2.474537 4.306685 5.339365 14 H 4.083536 3.750248 5.922734 5.544239 3.864613 15 O 4.465488 2.901433 5.718559 4.740986 2.741678 16 H 4.612137 2.172075 6.004900 4.924419 2.687124 17 H 4.862518 1.771628 4.770357 2.463496 1.087112 18 S 4.973239 2.548632 5.646531 4.144604 2.130616 19 O 6.342815 2.884389 6.845861 5.007940 2.798717 11 12 13 14 15 11 C 0.000000 12 H 2.745698 0.000000 13 H 4.656113 2.491927 0.000000 14 H 1.092065 2.507821 4.795098 0.000000 15 O 1.684756 3.794305 5.362333 2.160268 0.000000 16 H 1.092706 3.687842 5.551863 1.822555 2.159288 17 H 3.870583 5.561142 5.927602 4.947111 3.660794 18 S 2.876672 4.919919 5.952968 3.635996 1.567400 19 O 3.945747 6.273070 7.350415 4.696878 2.700178 16 17 18 19 16 H 0.000000 17 H 3.726068 0.000000 18 S 3.045869 2.667024 0.000000 19 O 3.764312 2.982094 1.441627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131231 0.7096646 0.6008191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7472923633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.346711198695E-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=8.85D-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=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-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 0.002577363 0.003078245 0.000409698 2 6 -0.002526368 0.001629168 0.003761779 3 6 0.002305519 -0.000424654 -0.008046373 4 6 0.000298897 -0.004343728 -0.008319265 5 6 -0.004502265 -0.000010433 0.004316147 6 6 0.000466514 -0.003441201 0.001708041 7 1 0.001200596 -0.001041958 0.000842944 8 1 -0.000155039 -0.000057809 -0.000013552 9 1 0.000003064 0.000077837 0.000055720 10 6 -0.021076933 0.009110435 -0.022982726 11 6 -0.037533854 -0.012162775 -0.032053614 12 1 -0.000269034 -0.000072607 0.000134498 13 1 -0.000150300 0.000217349 0.000063306 14 1 -0.001625359 -0.000660675 -0.001805416 15 8 0.035280983 0.024514473 0.033067608 16 1 0.001535356 0.000718746 0.000778564 17 1 -0.000860299 0.000435413 -0.001495668 18 16 0.025069504 -0.021523925 0.026067754 19 8 -0.000038346 0.003958100 0.003510557 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533854 RMS 0.012316185 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779390 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42325 # 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 2.776310 -1.122400 -0.430914 2 6 0 1.600534 -1.543756 0.159976 3 6 0 0.649294 -0.595039 0.629194 4 6 0 0.937356 0.782408 0.496455 5 6 0 2.152666 1.196063 -0.107979 6 6 0 3.059060 0.257435 -0.567390 7 1 0 -1.136309 -0.520837 1.877997 8 1 0 3.498057 -1.849307 -0.803539 9 1 0 1.381424 -2.605113 0.260784 10 6 0 -0.692605 -0.998720 1.002718 11 6 0 -0.178161 1.711163 0.713231 12 1 0 2.356186 2.260374 -0.221389 13 1 0 3.988629 0.566093 -1.040765 14 1 0 -0.019901 2.754513 0.424960 15 8 0 -1.280501 1.257503 -0.413693 16 1 0 -0.752565 1.614188 1.639737 17 1 0 -0.890091 -2.067512 1.055685 18 16 0 -1.888763 -0.199048 -0.536187 19 8 0 -3.205746 -0.634521 -0.137667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381716 0.000000 3 C 2.434366 1.423056 0.000000 4 C 2.805362 2.442143 1.413491 0.000000 5 C 2.422496 2.807714 2.451856 1.418954 0.000000 6 C 1.415104 2.429125 2.822321 2.430841 1.383340 7 H 4.582743 3.389435 2.180228 2.811973 4.208231 8 H 1.090029 2.149957 3.426568 3.895266 3.401200 9 H 2.150021 1.088416 2.170746 3.424621 3.896118 10 C 3.755526 2.503152 1.450232 2.466879 3.761156 11 C 4.250535 3.750247 2.451593 1.467637 2.524375 12 H 3.415196 3.897160 3.433709 2.170890 1.089514 13 H 2.166251 3.405325 3.910006 3.423464 2.153535 14 H 4.856106 4.601211 3.421845 2.193320 2.726323 15 O 4.703398 4.059127 2.871173 2.443967 3.447300 16 H 4.922344 4.207063 2.804833 2.203358 3.416096 17 H 4.067642 2.698116 2.172505 3.431376 4.611226 18 S 4.756739 3.803693 2.820754 3.164894 4.296842 19 O 6.009078 4.900575 3.930772 4.424375 5.662553 6 7 8 9 10 6 C 0.000000 7 H 4.918002 0.000000 8 H 2.164913 5.516595 0.000000 9 H 3.419724 3.646719 2.486797 0.000000 10 C 4.256543 1.091493 4.641952 2.726272 0.000000 11 C 3.772654 2.693799 5.337801 4.611643 2.773432 12 H 2.150701 4.933567 4.304910 4.985541 4.627664 13 H 1.087866 5.997131 2.476105 4.306750 5.342137 14 H 4.086582 3.753079 5.922870 5.542224 3.856565 15 O 4.455957 2.904329 5.713043 4.739258 2.728074 16 H 4.608761 2.182283 6.002765 4.925233 2.690107 17 H 4.861640 1.768904 4.770762 2.465900 1.088173 18 S 4.968934 2.549121 5.640271 4.137443 2.106774 19 O 6.342558 2.891088 6.845442 5.008406 2.783702 11 12 13 14 15 11 C 0.000000 12 H 2.756459 0.000000 13 H 4.663671 2.491352 0.000000 14 H 1.093949 2.511519 4.796440 0.000000 15 O 1.640402 3.777331 5.351168 2.129200 0.000000 16 H 1.094421 3.680446 5.546397 1.820116 2.150004 17 H 3.860376 5.558762 5.927300 4.940341 3.656121 18 S 2.852387 4.916040 5.948427 3.624910 1.583202 19 O 3.923331 6.270767 7.349565 4.685265 2.713395 16 17 18 19 16 H 0.000000 17 H 3.730274 0.000000 18 S 3.051789 2.650011 0.000000 19 O 3.772791 2.973182 1.443225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228899 0.7116336 0.6015724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0061802007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.411106301823E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-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 0.002484438 0.002779050 0.000689508 2 6 -0.002310437 0.001319962 0.003640275 3 6 0.001085720 -0.001003863 -0.008421640 4 6 -0.000779197 -0.003488392 -0.008749985 5 6 -0.004270068 0.000081006 0.004268629 6 6 0.000399918 -0.003077524 0.001983907 7 1 0.001072703 -0.001005170 0.000602619 8 1 -0.000141669 -0.000058695 0.000007053 9 1 0.000035424 0.000051721 0.000073529 10 6 -0.020460031 0.008954040 -0.023207805 11 6 -0.035641774 -0.011977792 -0.031137869 12 1 -0.000256633 -0.000058530 0.000158158 13 1 -0.000153814 0.000224108 0.000082849 14 1 -0.001476725 -0.000598389 -0.001653202 15 8 0.033267849 0.024328960 0.032041795 16 1 0.001434650 0.000710251 0.000502725 17 1 -0.000954502 0.000436321 -0.001619931 18 16 0.026343436 -0.022216600 0.027088384 19 8 0.000320711 0.004599538 0.003650999 ------------------------------------------------------------------- Cartesian Forces: Max 0.035641774 RMS 0.012113305 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= -0.0010897532 Current lowest Hessian eigenvalue = 0.0002128149 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569733 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69252 # 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 2.777558 -1.121043 -0.430472 2 6 0 1.599391 -1.543158 0.161812 3 6 0 0.649558 -0.595648 0.624727 4 6 0 0.936694 0.780757 0.491828 5 6 0 2.150516 1.196125 -0.105801 6 6 0 3.059243 0.255949 -0.566286 7 1 0 -1.130340 -0.526713 1.881292 8 1 0 3.497261 -1.849662 -0.803404 9 1 0 1.381747 -2.604896 0.261317 10 6 0 -0.702971 -0.994199 0.990690 11 6 0 -0.195832 1.705172 0.697554 12 1 0 2.354672 2.260073 -0.220324 13 1 0 3.987701 0.567482 -1.040167 14 1 0 -0.028421 2.751001 0.415338 15 8 0 -1.268203 1.266783 -0.401645 16 1 0 -0.744502 1.618430 1.642673 17 1 0 -0.896205 -2.064872 1.045391 18 16 0 -1.883538 -0.203404 -0.530854 19 8 0 -3.205536 -0.632596 -0.136222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384579 0.000000 3 C 2.432667 1.419242 0.000000 4 C 2.802903 2.438988 1.412304 0.000000 5 C 2.422367 2.806961 2.448877 1.415293 0.000000 6 C 1.412055 2.428596 2.819630 2.429042 1.386277 7 H 4.579209 3.382486 2.179850 2.812956 4.204845 8 H 1.089925 2.151161 3.423671 3.892716 3.402527 9 H 2.151436 1.088373 2.169157 3.422551 3.895323 10 C 3.761632 2.507841 1.456745 2.467354 3.760612 11 C 4.254525 3.749866 2.452298 1.476306 2.531769 12 H 3.413934 3.896286 3.431716 2.169377 1.089395 13 H 2.165015 3.406403 3.907422 3.420693 2.154874 14 H 4.856093 4.599332 3.421047 2.195258 2.727084 15 O 4.697949 4.054177 2.863546 2.428186 3.432223 16 H 4.920117 4.205048 2.807447 2.202852 3.408317 17 H 4.070076 2.698314 2.173697 3.429804 4.608888 18 S 4.751626 3.795461 2.811725 3.157240 4.291031 19 O 6.010206 4.899518 3.929651 4.421548 5.659720 6 7 8 9 10 6 C 0.000000 7 H 4.914855 0.000000 8 H 2.163719 5.511123 0.000000 9 H 3.418091 3.640570 2.485841 0.000000 10 C 4.259260 1.092868 4.646778 2.733566 0.000000 11 C 3.780615 2.693669 5.341222 4.610395 2.762195 12 H 2.152354 4.932370 4.305278 4.984625 4.626665 13 H 1.087957 5.993875 2.477735 4.306836 5.344683 14 H 4.089320 3.755883 5.922995 5.540571 3.848711 15 O 4.446986 2.906447 5.708177 4.738318 2.714797 16 H 4.604816 2.192589 6.000292 4.926009 2.693072 17 H 4.860996 1.766206 4.771468 2.468900 1.089345 18 S 4.964207 2.547604 5.633600 4.129986 2.081872 19 O 6.342076 2.896207 6.844989 5.009109 2.768306 11 12 13 14 15 11 C 0.000000 12 H 2.766855 0.000000 13 H 4.670756 2.490741 0.000000 14 H 1.096098 2.514798 4.797446 0.000000 15 O 1.596998 3.760948 5.340530 2.099387 0.000000 16 H 1.096272 3.672511 5.540385 1.817097 2.139429 17 H 3.850292 5.556563 5.927173 4.933827 3.651331 18 S 2.828427 4.911983 5.943494 3.614589 1.598994 19 O 3.901110 6.268216 7.348467 4.674079 2.726050 16 17 18 19 16 H 0.000000 17 H 3.734498 0.000000 18 S 3.056256 2.631432 0.000000 19 O 3.779983 2.963213 1.444859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327792 0.7136946 0.6023383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2778523306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.472329737794E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-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 0.002272579 0.002371133 0.001022198 2 6 -0.002021452 0.000943005 0.003365305 3 6 -0.000231183 -0.001401950 -0.008668688 4 6 -0.001862298 -0.002708229 -0.008953631 5 6 -0.003918440 0.000147779 0.004042468 6 6 0.000298325 -0.002557034 0.002255625 7 1 0.000893773 -0.000939450 0.000337176 8 1 -0.000116788 -0.000053576 0.000039486 9 1 0.000068045 0.000023185 0.000099937 10 6 -0.019178656 0.008419080 -0.022767970 11 6 -0.031628699 -0.010856398 -0.028312519 12 1 -0.000234810 -0.000042856 0.000188348 13 1 -0.000148215 0.000222342 0.000112884 14 1 -0.001245555 -0.000493233 -0.001432868 15 8 0.029045619 0.022834462 0.029059377 16 1 0.001265972 0.000661544 0.000242493 17 1 -0.001014333 0.000414404 -0.001691882 18 16 0.026972182 -0.022250055 0.027336195 19 8 0.000783933 0.005265847 0.003726066 ------------------------------------------------------------------- Cartesian Forces: Max 0.031628699 RMS 0.011355653 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596462 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96176 # 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 2.778790 -1.119796 -0.429777 2 6 0 1.598302 -1.542724 0.163649 3 6 0 0.649083 -0.596506 0.619657 4 6 0 0.935358 0.779348 0.486646 5 6 0 2.148363 1.196223 -0.103565 6 6 0 3.059379 0.254633 -0.564907 7 1 0 -1.125059 -0.532721 1.883114 8 1 0 3.496588 -1.849997 -0.802981 9 1 0 1.382319 -2.604852 0.262120 10 6 0 -0.713562 -0.989598 0.977786 11 6 0 -0.212556 1.699449 0.682328 12 1 0 2.353170 2.259847 -0.218908 13 1 0 3.986747 0.568981 -1.039258 14 1 0 -0.036037 2.747942 0.406392 15 8 0 -1.256840 1.276170 -0.389978 16 1 0 -0.736827 1.622705 1.644243 17 1 0 -0.903247 -2.062172 1.033676 18 16 0 -1.877679 -0.208182 -0.524975 19 8 0 -3.205086 -0.630168 -0.134594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.431213 1.415730 0.000000 4 C 2.800860 2.436358 1.411601 0.000000 5 C 2.422353 2.806386 2.446379 1.411919 0.000000 6 C 1.409272 2.428175 2.817296 2.427459 1.389020 7 H 4.575386 3.375405 2.178984 2.813711 4.201361 8 H 1.089821 2.152273 3.421027 3.890564 3.403873 9 H 2.152729 1.088329 2.167700 3.420964 3.894704 10 C 3.767586 2.512664 1.462730 2.467655 3.760019 11 C 4.258294 3.749656 2.453112 1.484111 2.538662 12 H 3.412858 3.895603 3.430139 2.167919 1.089286 13 H 2.163930 3.407485 3.905171 3.418130 2.156064 14 H 4.856112 4.597805 3.420556 2.196682 2.727543 15 O 4.693457 4.050247 2.856364 2.412681 3.418162 16 H 4.917564 4.202967 2.809879 2.201701 3.400153 17 H 4.072734 2.698985 2.174699 3.428402 4.606819 18 S 4.745819 3.786509 2.800983 3.148296 4.284735 19 O 6.011126 4.898392 3.927423 4.417686 5.656508 6 7 8 9 10 6 C 0.000000 7 H 4.911442 0.000000 8 H 2.162707 5.505447 0.000000 9 H 3.416601 3.634322 2.484830 0.000000 10 C 4.261818 1.094388 4.651535 2.741157 0.000000 11 C 3.787961 2.693907 5.344386 4.609470 2.751231 12 H 2.153910 4.931025 4.305736 4.983897 4.625560 13 H 1.088042 5.990373 2.479422 4.306953 5.347012 14 H 4.091651 3.758914 5.923096 5.539401 3.841190 15 O 4.438905 2.907988 5.704258 4.738430 2.701783 16 H 4.600342 2.203099 5.997530 4.926793 2.696077 17 H 4.860603 1.763509 4.772512 2.472572 1.090651 18 S 4.958864 2.543747 5.626330 4.122030 2.055254 19 O 6.341259 2.899509 6.844498 5.010094 2.752140 11 12 13 14 15 11 C 0.000000 12 H 2.776549 0.000000 13 H 4.677175 2.490096 0.000000 14 H 1.098471 2.517448 4.797976 0.000000 15 O 1.555485 3.745538 5.330749 2.071396 0.000000 16 H 1.098194 3.664064 5.533866 1.813709 2.128040 17 H 3.840611 5.554553 5.927230 4.927752 3.646415 18 S 2.805222 4.907639 5.938010 3.605241 1.614610 19 O 3.879396 6.265261 7.347029 4.663386 2.737701 16 17 18 19 16 H 0.000000 17 H 3.738824 0.000000 18 S 3.059280 2.610783 0.000000 19 O 3.785763 2.951941 1.446540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428582 0.7158856 0.6031285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5627165661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.527489353681E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-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=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964953 0.001902478 0.001396264 2 6 -0.001706212 0.000536480 0.002957188 3 6 -0.001515450 -0.001600959 -0.008817124 4 6 -0.002801875 -0.002084147 -0.008918929 5 6 -0.003479243 0.000179905 0.003655536 6 6 0.000174182 -0.001942228 0.002510094 7 1 0.000685856 -0.000858483 0.000077503 8 1 -0.000080710 -0.000042222 0.000085593 9 1 0.000096919 -0.000004930 0.000134267 10 6 -0.017323676 0.007505174 -0.021649417 11 6 -0.025706734 -0.008755286 -0.023643229 12 1 -0.000204593 -0.000027188 0.000225073 13 1 -0.000132253 0.000211316 0.000153978 14 1 -0.000946280 -0.000350555 -0.001157127 15 8 0.022774899 0.020152156 0.024202322 16 1 0.001054855 0.000582207 0.000042434 17 1 -0.001025881 0.000365709 -0.001698891 18 16 0.026859804 -0.021700199 0.026678237 19 8 0.001311438 0.005930771 0.003766230 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859804 RMS 0.010111639 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960188 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23092 # 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 2.780005 -1.118656 -0.428689 2 6 0 1.597232 -1.542491 0.165492 3 6 0 0.647683 -0.597592 0.613612 4 6 0 0.933216 0.778063 0.480652 5 6 0 2.146156 1.196347 -0.101248 6 6 0 3.059452 0.253519 -0.563117 7 1 0 -1.120568 -0.539123 1.883282 8 1 0 3.496132 -1.850274 -0.802039 9 1 0 1.383197 -2.605019 0.263373 10 6 0 -0.724595 -0.984932 0.963581 11 6 0 -0.227710 1.694435 0.668104 12 1 0 2.351676 2.259701 -0.216917 13 1 0 3.985803 0.570616 -1.037803 14 1 0 -0.042386 2.745593 0.398269 15 8 0 -1.247091 1.285607 -0.379112 16 1 0 -0.729525 1.627030 1.644722 17 1 0 -0.911391 -2.059490 1.020110 18 16 0 -1.870906 -0.213603 -0.518348 19 8 0 -3.204280 -0.626971 -0.132655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389834 0.000000 3 C 2.429958 1.412547 0.000000 4 C 2.799120 2.434176 1.411253 0.000000 5 C 2.422441 2.806011 2.444312 1.408826 0.000000 6 C 1.406779 2.427882 2.815264 2.426000 1.391530 7 H 4.571164 3.368083 2.177658 2.814317 4.197820 8 H 1.089721 2.153292 3.418617 3.888700 3.405208 9 H 2.153902 1.088282 2.166428 3.419786 3.894282 10 C 3.773396 2.517677 1.468216 2.467733 3.759394 11 C 4.261783 3.749763 2.454113 1.490848 2.544648 12 H 3.411980 3.895136 3.428920 2.166537 1.089192 13 H 2.163010 3.408579 3.903195 3.415703 2.157076 14 H 4.856148 4.596759 3.420446 2.197672 2.727525 15 O 4.690463 4.047827 2.849931 2.398027 3.405774 16 H 4.914736 4.200926 2.812265 2.200116 3.391672 17 H 4.075609 2.700157 2.175568 3.427140 4.605052 18 S 4.739002 3.776448 2.787844 3.137595 4.277700 19 O 6.011743 4.897099 3.923697 4.412385 5.652666 6 7 8 9 10 6 C 0.000000 7 H 4.907720 0.000000 8 H 2.161878 5.499453 0.000000 9 H 3.415283 3.627791 2.483795 0.000000 10 C 4.264221 1.096079 4.656261 2.749138 0.000000 11 C 3.794414 2.694928 5.347269 4.609136 2.741024 12 H 2.155357 4.929577 4.306279 4.983385 4.624355 13 H 1.088120 5.986592 2.481143 4.307119 5.349123 14 H 4.093420 3.762592 5.923161 5.538911 3.834293 15 O 4.432310 2.909308 5.701823 4.740060 2.689084 16 H 4.595371 2.214056 5.994536 4.927673 2.699319 17 H 4.860474 1.760776 4.773914 2.476971 1.092136 18 S 4.952639 2.537084 5.618209 4.113289 2.026103 19 O 6.339944 2.900616 6.843980 5.011433 2.734723 11 12 13 14 15 11 C 0.000000 12 H 2.784963 0.000000 13 H 4.682605 2.489425 0.000000 14 H 1.100949 2.519142 4.797826 0.000000 15 O 1.517544 3.731794 5.322431 2.046263 0.000000 16 H 1.100065 3.655102 5.526868 1.810246 2.116683 17 H 3.831877 5.552769 5.927476 4.922466 3.641454 18 S 2.783590 4.902886 5.931769 3.597292 1.629774 19 O 3.858771 6.261678 7.345121 4.653347 2.747596 16 17 18 19 16 H 0.000000 17 H 3.743480 0.000000 18 S 3.060972 2.587435 0.000000 19 O 3.789987 2.939101 1.448281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531320 0.7182532 0.6039530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8582303245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.574290986355E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-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 0.001587419 0.001416037 0.001797492 2 6 -0.001409197 0.000137328 0.002426628 3 6 -0.002642748 -0.001612146 -0.008867588 4 6 -0.003473775 -0.001634522 -0.008613510 5 6 -0.002969834 0.000171844 0.003120197 6 6 0.000047050 -0.001299173 0.002727178 7 1 0.000472307 -0.000774920 -0.000146658 8 1 -0.000033593 -0.000025230 0.000148083 9 1 0.000117607 -0.000029848 0.000173865 10 6 -0.014920534 0.006185401 -0.019763714 11 6 -0.018409550 -0.005823083 -0.017532238 12 1 -0.000166374 -0.000012881 0.000266498 13 1 -0.000103885 0.000189690 0.000206352 14 1 -0.000606180 -0.000185393 -0.000845933 15 8 0.014956935 0.016550664 0.017899352 16 1 0.000827913 0.000484436 -0.000069375 17 1 -0.000972994 0.000284905 -0.001626108 18 16 0.025849486 -0.020581334 0.024895862 19 8 0.001849946 0.006558227 0.003803617 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849486 RMS 0.008532214 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689707 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49987 # 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 2.781189 -1.117639 -0.426979 2 6 0 1.596125 -1.542524 0.167292 3 6 0 0.645079 -0.598896 0.606055 4 6 0 0.930100 0.776785 0.473542 5 6 0 2.143856 1.196478 -0.098865 6 6 0 3.059445 0.252658 -0.560716 7 1 0 -1.117028 -0.546316 1.881566 8 1 0 3.496097 -1.850425 -0.800119 9 1 0 1.384442 -2.605455 0.265346 10 6 0 -0.736126 -0.980405 0.947770 11 6 0 -0.240231 1.690861 0.655820 12 1 0 2.350234 2.259650 -0.214000 13 1 0 3.984986 0.572383 -1.035389 14 1 0 -0.046859 2.744352 0.391307 15 8 0 -1.240121 1.294948 -0.369755 16 1 0 -0.722575 1.631440 1.644515 17 1 0 -0.920636 -2.057097 1.004328 18 16 0 -1.862915 -0.219936 -0.510838 19 8 0 -3.202944 -0.622589 -0.130191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392143 0.000000 3 C 2.428831 1.409764 0.000000 4 C 2.797554 2.432401 1.411133 0.000000 5 C 2.422599 2.805883 2.442666 1.406056 0.000000 6 C 1.404645 2.427753 2.813479 2.424563 1.393702 7 H 4.566386 3.360411 2.175939 2.814936 4.194378 8 H 1.089635 2.154201 3.416424 3.887002 3.406454 9 H 2.154951 1.088231 2.165414 3.418965 3.894105 10 C 3.778924 2.522799 1.473107 2.467573 3.758797 11 C 4.264868 3.750418 2.455450 1.496140 2.549085 12 H 3.411328 3.894944 3.428021 2.165267 1.089120 13 H 2.162282 3.409682 3.901438 3.413353 2.157854 14 H 4.856173 4.596399 3.420848 2.198301 2.726796 15 O 4.689859 4.047710 2.844790 2.385267 3.396229 16 H 4.911708 4.199119 2.814831 2.198396 3.383044 17 H 4.078569 2.701758 2.176335 3.426054 4.603683 18 S 4.730814 3.764845 2.771479 3.124643 4.269680 19 O 6.011905 4.895491 3.917895 4.405088 5.647854 6 7 8 9 10 6 C 0.000000 7 H 4.903675 0.000000 8 H 2.161236 5.493001 0.000000 9 H 3.414209 3.620714 2.482815 0.000000 10 C 4.266419 1.097950 4.660875 2.757408 0.000000 11 C 3.799506 2.697441 5.349823 4.609811 2.732546 12 H 2.156665 4.928159 4.306884 4.983149 4.623124 13 H 1.088193 5.982530 2.482813 4.307365 5.350978 14 H 4.094387 3.767576 5.923175 5.539397 3.828649 15 O 4.428216 2.910988 5.701784 4.743925 2.677147 16 H 4.589962 2.225850 5.991394 4.928783 2.703215 17 H 4.860594 1.758003 4.775591 2.481970 1.093850 18 S 4.945246 2.527146 5.609027 4.103473 1.993867 19 O 6.337896 2.898970 6.843503 5.013214 2.715737 11 12 13 14 15 11 C 0.000000 12 H 2.791167 0.000000 13 H 4.686538 2.488768 0.000000 14 H 1.103269 2.519402 4.796737 0.000000 15 O 1.486045 3.720961 5.316663 2.025799 0.000000 16 H 1.101683 3.645666 5.519476 1.807123 2.106743 17 H 3.825127 5.551325 5.927878 4.918657 3.636809 18 S 2.765021 4.897661 5.924599 3.591508 1.643974 19 O 3.840252 6.257165 7.342594 4.644257 2.754454 16 17 18 19 16 H 0.000000 17 H 3.748916 0.000000 18 S 3.061620 2.561011 0.000000 19 O 3.792421 2.924701 1.450069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633921 0.7208336 0.6048100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1543990022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.611707594970E-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=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-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=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183948 0.000957766 0.002196200 2 6 -0.001175883 -0.000210905 0.001784150 3 6 -0.003451910 -0.001466840 -0.008771385 4 6 -0.003787467 -0.001319274 -0.008003000 5 6 -0.002413150 0.000127209 0.002461886 6 6 -0.000049155 -0.000713894 0.002876145 7 1 0.000283276 -0.000700494 -0.000300045 8 1 0.000023383 -0.000005172 0.000228712 9 1 0.000124741 -0.000048348 0.000211155 10 6 -0.011976413 0.004427906 -0.016976652 11 6 -0.010949448 -0.002585784 -0.011063273 12 1 -0.000121093 -0.000001592 0.000305971 13 1 -0.000060981 0.000156109 0.000268373 14 1 -0.000278401 -0.000028904 -0.000539406 15 8 0.006811872 0.012597255 0.011282614 16 1 0.000613905 0.000384871 -0.000092077 17 1 -0.000839074 0.000167297 -0.001457955 18 16 0.023743046 -0.018827434 0.021720746 19 8 0.002318803 0.007090230 0.003867841 ------------------------------------------------------------------- Cartesian Forces: Max 0.023743046 RMS 0.006884427 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 = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004424681 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 = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76837 # 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 2.782302 -1.116789 -0.424348 2 6 0 1.594901 -1.542906 0.168863 3 6 0 0.641065 -0.600368 0.596502 4 6 0 0.925916 0.775451 0.465160 5 6 0 2.141495 1.196589 -0.096545 6 6 0 3.059371 0.252108 -0.557490 7 1 0 -1.114537 -0.554776 1.878014 8 1 0 3.496842 -1.850365 -0.796462 9 1 0 1.386032 -2.606212 0.268295 10 6 0 -0.747583 -0.976698 0.930845 11 6 0 -0.248932 1.689566 0.646525 12 1 0 2.348987 2.259702 -0.209792 13 1 0 3.984581 0.574156 -1.031401 14 1 0 -0.048825 2.744625 0.385925 15 8 0 -1.237357 1.303908 -0.362664 16 1 0 -0.716003 1.635963 1.644112 17 1 0 -0.930270 -2.055688 0.986723 18 16 0 -1.853666 -0.227278 -0.502724 19 8 0 -3.200896 -0.616530 -0.126922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.427698 1.407500 0.000000 4 C 2.796062 2.431072 1.411122 0.000000 5 C 2.422768 2.806072 2.441445 1.403746 0.000000 6 C 1.402987 2.427826 2.811871 2.423084 1.395354 7 H 4.560930 3.352411 2.174050 2.815867 4.191409 8 H 1.089573 2.154938 3.414425 3.885390 3.407459 9 H 2.155854 1.088178 2.164742 3.418495 3.894243 10 C 3.783684 2.527537 1.477077 2.467283 3.758388 11 C 4.267408 3.751901 2.457315 1.499589 2.551337 12 H 3.410937 3.895107 3.427406 2.164185 1.089077 13 H 2.161778 3.410741 3.899830 3.411107 2.158320 14 H 4.856165 4.596942 3.421881 2.198646 2.725196 15 O 4.692680 4.050749 2.841608 2.375776 3.391015 16 H 4.908595 4.197839 2.817853 2.196886 3.374645 17 H 4.081157 2.703392 2.176999 3.425317 4.602881 18 S 4.721183 3.751602 2.751577 3.109395 4.260714 19 O 6.011437 4.893397 3.909510 4.395310 5.641761 6 7 8 9 10 6 C 0.000000 7 H 4.899414 0.000000 8 H 2.160759 5.485999 0.000000 9 H 3.413499 3.612815 2.482041 0.000000 10 C 4.268256 1.099910 4.664979 2.765250 0.000000 11 C 3.802737 2.702389 5.352022 4.611928 2.727353 12 H 2.157771 4.927091 4.307482 4.983270 4.622130 13 H 1.088265 5.978310 2.484227 4.307715 5.352471 14 H 4.094332 3.774668 5.923151 5.541129 3.825369 15 O 4.427880 2.913834 5.705284 4.750718 2.667247 16 H 4.584273 2.238945 5.988234 4.930261 2.708458 17 H 4.860838 1.755304 4.777156 2.486859 1.095772 18 S 4.936673 2.514256 5.598984 4.092608 1.959635 19 O 6.334893 2.894214 6.843268 5.015470 2.695800 11 12 13 14 15 11 C 0.000000 12 H 2.794194 0.000000 13 H 4.688519 2.488228 0.000000 14 H 1.105037 2.517842 4.794592 0.000000 15 O 1.464302 3.714671 5.314922 2.012128 0.000000 16 H 1.102818 3.635956 5.511923 1.804798 2.099814 17 H 3.821895 5.550475 5.928293 4.917409 3.633460 18 S 2.751406 4.892154 5.916665 3.588782 1.656498 19 O 3.824970 6.251463 7.339407 4.636371 2.756654 16 17 18 19 16 H 0.000000 17 H 3.755843 0.000000 18 S 3.061838 2.532626 0.000000 19 O 3.792754 2.909832 1.451818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729838 0.7235880 0.6056644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4290095055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.640563724928E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-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=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840868 0.000578153 0.002527604 2 6 -0.001035324 -0.000457309 0.001068761 3 6 -0.003738827 -0.001222194 -0.008410162 4 6 -0.003729202 -0.001054200 -0.007126470 5 6 -0.001874364 0.000066311 0.001757684 6 6 -0.000067251 -0.000293925 0.002926423 7 1 0.000156534 -0.000642736 -0.000345614 8 1 0.000084807 0.000012147 0.000321406 9 1 0.000113570 -0.000056971 0.000229788 10 6 -0.008641423 0.002311359 -0.013313971 11 6 -0.005198469 0.000013994 -0.005983686 12 1 -0.000073875 0.000004282 0.000328221 13 1 -0.000005393 0.000112605 0.000333268 14 1 -0.000041486 0.000077546 -0.000304849 15 8 0.000298461 0.009150337 0.006168066 16 1 0.000442316 0.000303845 -0.000063841 17 1 -0.000623701 0.000020472 -0.001196093 18 16 0.020485330 -0.016370422 0.017119879 19 8 0.002607428 0.007446705 0.003963588 ------------------------------------------------------------------- Cartesian Forces: Max 0.020485330 RMS 0.005430537 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 = 0.000002998 at pt 33 Maximum DWI gradient std dev = 0.004158049 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03646 # 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 2.783370 -1.116159 -0.420566 2 6 0 1.593480 -1.543673 0.169861 3 6 0 0.635883 -0.601903 0.584936 4 6 0 0.920780 0.774112 0.455651 5 6 0 2.139140 1.196655 -0.094512 6 6 0 3.059332 0.251835 -0.553307 7 1 0 -1.112681 -0.564943 1.873497 8 1 0 3.498827 -1.850066 -0.790175 9 1 0 1.387752 -2.607272 0.272120 10 6 0 -0.757616 -0.974997 0.914537 11 6 0 -0.253901 1.690701 0.640135 12 1 0 2.348123 2.259830 -0.204256 13 1 0 3.985040 0.575687 -1.025176 14 1 0 -0.048475 2.746380 0.381882 15 8 0 -1.239318 1.312337 -0.357653 16 1 0 -0.709764 1.640696 1.643784 17 1 0 -0.938587 -2.056339 0.968925 18 16 0 -1.843667 -0.235302 -0.494947 19 8 0 -3.198081 -0.608418 -0.122585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426353 1.405777 0.000000 4 C 2.794659 2.430294 1.411134 0.000000 5 C 2.422901 2.806606 2.440541 1.402007 0.000000 6 C 1.401850 2.428074 2.810262 2.421606 1.396399 7 H 4.554753 3.344188 2.172379 2.817502 4.189346 8 H 1.089546 2.155434 3.412519 3.883906 3.408109 9 H 2.156614 1.088129 2.164409 3.418407 3.894723 10 C 3.786952 2.530926 1.479755 2.467178 3.758384 11 C 4.269492 3.754351 2.459837 1.501348 2.551555 12 H 3.410796 3.895650 3.426968 2.163365 1.089064 13 H 2.161459 3.411650 3.898208 3.409093 2.158491 14 H 4.856179 4.598426 3.423533 2.198804 2.722914 15 O 4.699315 4.057069 2.840628 2.370057 3.390664 16 H 4.905483 4.197331 2.821555 2.195745 3.366763 17 H 4.082596 2.704200 2.177565 3.425222 4.602747 18 S 4.710723 3.737350 2.729233 3.092688 4.251306 19 O 6.010353 4.890735 3.898706 4.383008 5.634271 6 7 8 9 10 6 C 0.000000 7 H 4.895119 0.000000 8 H 2.160383 5.478384 0.000000 9 H 3.413211 3.603842 2.481627 0.000000 10 C 4.269517 1.101734 4.667879 2.771213 0.000000 11 C 3.804228 2.710464 5.354044 4.615521 2.726715 12 H 2.158634 4.926821 4.307978 4.983767 4.621842 13 H 1.088336 5.974119 2.485137 4.308145 5.353493 14 H 4.093385 3.784482 5.923208 5.544041 3.825604 15 O 4.431854 2.918604 5.712958 4.760404 2.661279 16 H 4.578452 2.253875 5.985133 4.932166 2.715868 17 H 4.860887 1.752946 4.777827 2.490164 1.097729 18 S 4.927485 2.500506 5.588995 4.081262 1.926993 19 O 6.330938 2.887062 6.843680 5.018075 2.676915 11 12 13 14 15 11 C 0.000000 12 H 2.794178 0.000000 13 H 4.688831 2.487920 0.000000 14 H 1.106052 2.514751 4.791760 0.000000 15 O 1.452510 3.713625 5.318097 2.005367 0.000000 16 H 1.103459 3.626189 5.504432 1.803395 2.096186 17 H 3.823246 5.550508 5.928415 4.919657 3.632937 18 S 2.743220 4.886849 5.908694 3.589146 1.667116 19 O 3.812596 6.244510 7.335803 4.629165 2.753418 16 17 18 19 16 H 0.000000 17 H 3.765084 0.000000 18 S 3.062560 2.505647 0.000000 19 O 3.790817 2.897099 1.453378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810508 0.7263797 0.6064500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6587546445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000043 -0.000033 -0.000058 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) = -0.662791269079E-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=8.46D-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=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-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 0.000665291 0.000300971 0.002707449 2 6 -0.000944386 -0.000577461 0.000362452 3 6 -0.003410522 -0.000961061 -0.007643621 4 6 -0.003402841 -0.000780883 -0.006150522 5 6 -0.001446081 0.000016976 0.001120792 6 6 0.000019912 -0.000093001 0.002885291 7 1 0.000112254 -0.000597511 -0.000285146 8 1 0.000140372 0.000021089 0.000405434 9 1 0.000085633 -0.000055147 0.000210220 10 6 -0.005350814 0.000173522 -0.009269834 11 6 -0.002198355 0.001308319 -0.003284552 12 1 -0.000036001 0.000003196 0.000314782 13 1 0.000052373 0.000068662 0.000389854 14 1 0.000059420 0.000117713 -0.000192207 15 8 -0.003394523 0.006703859 0.003569861 16 1 0.000327879 0.000250957 -0.000039847 17 1 -0.000367452 -0.000122159 -0.000885381 18 16 0.016449907 -0.013350863 0.011751061 19 8 0.002637936 0.007572822 0.004033915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016449907 RMS 0.004214956 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 = 0.000001736 at pt 33 Maximum DWI gradient std dev = 0.003465118 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30466 # 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 2.784631 -1.115775 -0.415551 2 6 0 1.591868 -1.544793 0.169920 3 6 0 0.630254 -0.603446 0.571896 4 6 0 0.914898 0.772884 0.445171 5 6 0 2.136767 1.196671 -0.092961 6 6 0 3.059535 0.251693 -0.548048 7 1 0 -1.110433 -0.577166 1.869406 8 1 0 3.502496 -1.849612 -0.780615 9 1 0 1.389263 -2.608562 0.276102 10 6 0 -0.764891 -0.976378 0.900765 11 6 0 -0.256807 1.693432 0.635153 12 1 0 2.347649 2.259957 -0.197918 13 1 0 3.986818 0.576811 -1.016105 14 1 0 -0.047073 2.749020 0.377890 15 8 0 -1.245302 1.320362 -0.353432 16 1 0 -0.703593 1.645840 1.643397 17 1 0 -0.943804 -2.059931 0.952776 18 16 0 -1.833668 -0.243448 -0.488595 19 8 0 -3.194615 -0.597966 -0.116976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396251 0.000000 3 C 2.424638 1.404429 0.000000 4 C 2.793523 2.430160 1.411158 0.000000 5 C 2.423055 2.807427 2.439680 1.400765 0.000000 6 C 1.401105 2.428351 2.808370 2.420245 1.396992 7 H 4.547818 3.335714 2.171224 2.820115 4.188280 8 H 1.089550 2.155674 3.410570 3.882743 3.408507 9 H 2.157278 1.088085 2.164274 3.418740 3.895481 10 C 3.788301 2.532103 1.481102 2.467625 3.758889 11 C 4.271529 3.757678 2.463032 1.502131 2.550710 12 H 3.410848 3.896490 3.426535 2.162805 1.089066 13 H 2.161196 3.412279 3.896316 3.407413 2.158497 14 H 4.856411 4.600675 3.425703 2.198870 2.720412 15 O 4.709456 4.066023 2.841651 2.367269 3.394338 16 H 4.902396 4.197668 2.826048 2.194838 3.359216 17 H 4.082276 2.703306 2.178090 3.425971 4.603145 18 S 4.700529 3.723096 2.706502 3.075625 4.242031 19 O 6.009047 4.887659 3.886412 4.368448 5.625383 6 7 8 9 10 6 C 0.000000 7 H 4.890779 0.000000 8 H 2.160043 5.469995 0.000000 9 H 3.413223 3.593560 2.481614 0.000000 10 C 4.270064 1.103194 4.669065 2.773917 0.000000 11 C 3.804826 2.721704 5.356297 4.620132 2.730674 12 H 2.159282 4.927619 4.308337 4.984544 4.622648 13 H 1.088409 5.969909 2.485468 4.308561 5.354020 14 H 4.092067 3.797219 5.923595 5.547712 3.829784 15 O 4.439769 2.925715 5.724753 4.772179 2.660604 16 H 4.572440 2.271201 5.982073 4.934519 2.726038 17 H 4.860330 1.751162 4.776868 2.490399 1.099456 18 S 4.918550 2.488897 5.580294 4.070113 1.899945 19 O 6.326305 2.879229 6.845314 5.020852 2.661306 11 12 13 14 15 11 C 0.000000 12 H 2.792517 0.000000 13 H 4.688481 2.487828 0.000000 14 H 1.106544 2.511061 4.788944 0.000000 15 O 1.446928 3.717031 5.326076 2.002910 0.000000 16 H 1.103829 3.616304 5.496884 1.802646 2.094447 17 H 3.828914 5.551504 5.927895 4.925508 3.636408 18 S 2.738760 4.882105 5.901623 3.591321 1.676290 19 O 3.800910 6.236262 7.332225 4.621063 2.745126 16 17 18 19 16 H 0.000000 17 H 3.777221 0.000000 18 S 3.064616 2.483752 0.000000 19 O 3.786656 2.889267 1.454634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872432 0.7290487 0.6071014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356648688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000126 -0.000079 0.000036 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) = -0.680060738464E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-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=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702497 0.000107617 0.002693450 2 6 -0.000791586 -0.000597367 -0.000243269 3 6 -0.002637297 -0.000758347 -0.006451130 4 6 -0.002947580 -0.000532483 -0.005231221 5 6 -0.001156318 -0.000016037 0.000600854 6 6 0.000194907 -0.000045242 0.002799454 7 1 0.000123685 -0.000548556 -0.000180666 8 1 0.000181316 0.000023242 0.000454272 9 1 0.000051646 -0.000047804 0.000147176 10 6 -0.002641572 -0.001488678 -0.005682057 11 6 -0.001183415 0.001511810 -0.002293152 12 1 -0.000017999 -0.000002580 0.000259298 13 1 0.000099372 0.000036716 0.000429627 14 1 0.000057931 0.000108659 -0.000178222 15 8 -0.004903240 0.004974984 0.002728237 16 1 0.000257998 0.000214158 -0.000038507 17 1 -0.000137631 -0.000218716 -0.000597406 18 16 0.012323062 -0.010186413 0.006801203 19 8 0.002424222 0.007465037 0.003982058 ------------------------------------------------------------------- Cartesian Forces: Max 0.012323062 RMS 0.003220884 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492623 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57291 # 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 2.786530 -1.115649 -0.409443 2 6 0 1.590328 -1.546192 0.168794 3 6 0 0.625112 -0.605040 0.558495 4 6 0 0.908562 0.771804 0.433930 5 6 0 2.134314 1.196621 -0.092082 6 6 0 3.060271 0.251556 -0.541605 7 1 0 -1.106989 -0.591200 1.866623 8 1 0 3.508141 -1.849092 -0.767913 9 1 0 1.390334 -2.610013 0.278967 10 6 0 -0.768797 -0.981046 0.890502 11 6 0 -0.259250 1.696623 0.630206 12 1 0 2.347246 2.259997 -0.191923 13 1 0 3.990227 0.577622 -1.003846 14 1 0 -0.046032 2.751721 0.372541 15 8 0 -1.254410 1.327834 -0.348888 16 1 0 -0.697304 1.651353 1.642696 17 1 0 -0.945098 -2.066467 0.939333 18 16 0 -1.824424 -0.251113 -0.484326 19 8 0 -3.190802 -0.585124 -0.110113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422675 1.403309 0.000000 4 C 2.792942 2.430681 1.411227 0.000000 5 C 2.423366 2.808381 2.438632 1.399867 0.000000 6 C 1.400589 2.428435 2.806061 2.419128 1.397361 7 H 4.540376 3.327183 2.170613 2.823621 4.187944 8 H 1.089569 2.155731 3.408648 3.882182 3.408888 9 H 2.157868 1.088049 2.164167 3.419475 3.896364 10 C 3.787919 2.530953 1.481415 2.468699 3.759756 11 C 4.273935 3.761607 2.466757 1.502531 2.549676 12 H 3.411052 3.897451 3.425977 2.162458 1.089072 13 H 2.160872 3.412504 3.894046 3.406107 2.158445 14 H 4.857105 4.603395 3.428245 2.198884 2.718110 15 O 4.722656 4.076831 2.844635 2.366521 3.400973 16 H 4.899457 4.198802 2.831181 2.193975 3.351760 17 H 4.080233 2.700519 2.178616 3.427429 4.603731 18 S 4.691901 3.710031 2.685697 3.059210 4.233367 19 O 6.008291 4.884736 3.874098 4.352243 5.615318 6 7 8 9 10 6 C 0.000000 7 H 4.886292 0.000000 8 H 2.159751 5.460997 0.000000 9 H 3.413298 3.582300 2.481948 0.000000 10 C 4.269895 1.104158 4.668623 2.772968 0.000000 11 C 3.805336 2.735237 5.359111 4.625107 2.738121 12 H 2.159750 4.929369 4.308603 4.985421 4.624471 13 H 1.088486 5.965512 2.485359 4.308836 5.354092 14 H 4.090918 3.812221 5.924548 5.551585 3.837216 15 O 4.451066 2.934776 5.740238 4.784925 2.665115 16 H 4.566177 2.290639 5.979124 4.937330 2.738692 17 H 4.858949 1.749996 4.774231 2.487121 1.100729 18 S 4.910825 2.481397 5.574066 4.059765 1.880772 19 O 6.321561 2.872246 6.848807 5.023780 2.650301 11 12 13 14 15 11 C 0.000000 12 H 2.790539 0.000000 13 H 4.688319 2.487768 0.000000 14 H 1.106835 2.507627 4.786704 0.000000 15 O 1.443944 3.723640 5.338352 2.002022 0.000000 16 H 1.104118 3.606323 5.489082 1.802293 2.093189 17 H 3.837551 5.553158 5.926599 4.934015 3.643689 18 S 2.735988 4.877911 5.896344 3.593593 1.684142 19 O 3.787934 6.226667 7.329250 4.610539 2.732405 16 17 18 19 16 H 0.000000 17 H 3.791873 0.000000 18 S 3.068224 2.468912 0.000000 19 O 3.780436 2.887715 1.455536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918880 0.7313933 0.6075476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9608056511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000212 -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) = -0.693699253032E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-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 0.000897726 -0.000013990 0.002516780 2 6 -0.000512922 -0.000561025 -0.000665787 3 6 -0.001749880 -0.000647998 -0.005049118 4 6 -0.002451994 -0.000381494 -0.004409826 5 6 -0.000962224 -0.000049913 0.000185164 6 6 0.000419444 -0.000039248 0.002698761 7 1 0.000140323 -0.000481106 -0.000098206 8 1 0.000203991 0.000025147 0.000454564 9 1 0.000026776 -0.000042075 0.000059874 10 6 -0.000867396 -0.002328799 -0.003234949 11 6 -0.000967333 0.001189281 -0.001981823 12 1 -0.000021530 -0.000007969 0.000174108 13 1 0.000129073 0.000022833 0.000449094 14 1 0.000017644 0.000074803 -0.000199562 15 8 -0.005300885 0.003583427 0.002499199 16 1 0.000211988 0.000177419 -0.000048342 17 1 0.000013816 -0.000250147 -0.000388786 18 16 0.008738311 -0.007403796 0.003280793 19 8 0.002035074 0.007134650 0.003758061 ------------------------------------------------------------------- Cartesian Forces: Max 0.008738311 RMS 0.002490258 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271379 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84119 # 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 2.789511 -1.115728 -0.402588 2 6 0 1.589343 -1.547767 0.166539 3 6 0 0.621167 -0.606805 0.545942 4 6 0 0.902192 0.770744 0.422362 5 6 0 2.131785 1.196463 -0.092051 6 6 0 3.061837 0.251435 -0.534019 7 1 0 -1.102441 -0.605994 1.864908 8 1 0 3.515729 -1.848480 -0.753121 9 1 0 1.391102 -2.611596 0.279563 10 6 0 -0.769801 -0.988018 0.883198 11 6 0 -0.261923 1.699368 0.624752 12 1 0 2.346369 2.259904 -0.187635 13 1 0 3.995322 0.578451 -0.988603 14 1 0 -0.046114 2.753767 0.365301 15 8 0 -1.265787 1.334287 -0.343714 16 1 0 -0.690934 1.656796 1.641535 17 1 0 -0.943128 -2.074875 0.928375 18 16 0 -1.816515 -0.257880 -0.481990 19 8 0 -3.187112 -0.570306 -0.102326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420832 1.402398 0.000000 4 C 2.793080 2.431690 1.411343 0.000000 5 C 2.423894 2.809254 2.437371 1.399199 0.000000 6 C 1.400203 2.428198 2.803526 2.418349 1.397644 7 H 4.533063 3.319200 2.170368 2.827526 4.187930 8 H 1.089583 2.155729 3.407024 3.882354 3.409397 9 H 2.158356 1.088029 2.164012 3.420476 3.897181 10 C 3.786589 2.528335 1.481167 2.470055 3.760620 11 C 4.276850 3.765770 2.470727 1.502820 2.548835 12 H 3.411373 3.898318 3.425270 2.162253 1.089077 13 H 2.160471 3.412314 3.891604 3.405180 2.158359 14 H 4.858335 4.606237 3.430939 2.198845 2.716177 15 O 4.738300 4.088809 2.849548 2.367400 3.409667 16 H 4.896818 4.200535 2.836516 2.193062 3.344394 17 H 4.077257 2.696599 2.179107 3.429112 4.604130 18 S 4.685902 3.699225 2.668461 3.044221 4.225664 19 O 6.008966 4.882852 3.863234 4.335449 5.604663 6 7 8 9 10 6 C 0.000000 7 H 4.881725 0.000000 8 H 2.159552 5.452095 0.000000 9 H 3.413242 3.571206 2.482503 0.000000 10 C 4.269215 1.104693 4.667301 2.769455 0.000000 11 C 3.806132 2.749391 5.362501 4.629909 2.747140 12 H 2.160052 4.931591 4.308828 4.986213 4.626682 13 H 1.088568 5.960924 2.485047 4.308899 5.353864 14 H 4.090208 3.827878 5.926068 5.555184 3.846154 15 O 4.465100 2.944382 5.758517 4.797659 2.672904 16 H 4.559755 2.310725 5.976400 4.940548 2.752514 17 H 4.856960 1.749310 4.770754 2.481463 1.101518 18 S 4.905142 2.477704 5.571027 4.050771 1.868810 19 O 6.317514 2.866555 6.854586 5.027201 2.643698 11 12 13 14 15 11 C 0.000000 12 H 2.788792 0.000000 13 H 4.688657 2.487544 0.000000 14 H 1.107089 2.504718 4.785213 0.000000 15 O 1.441858 3.732131 5.354105 2.001307 0.000000 16 H 1.104405 3.596500 5.481008 1.802197 2.091814 17 H 3.847225 5.554870 5.924798 4.943428 3.653041 18 S 2.733578 4.873959 5.893517 3.594751 1.690389 19 O 3.773167 6.215849 7.327516 4.597174 2.716106 16 17 18 19 16 H 0.000000 17 H 3.807567 0.000000 18 S 3.072828 2.460367 0.000000 19 O 3.772524 2.891632 1.456123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959181 0.7332129 0.6077227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418334761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.704805567564E-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-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=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134321 -0.000058365 0.002265506 2 6 -0.000160162 -0.000500745 -0.000870518 3 6 -0.001013436 -0.000612082 -0.003781406 4 6 -0.001967103 -0.000342109 -0.003679867 5 6 -0.000808838 -0.000091609 -0.000133344 6 6 0.000648038 -0.000007886 0.002574632 7 1 0.000137593 -0.000399684 -0.000059343 8 1 0.000210991 0.000029461 0.000418171 9 1 0.000020211 -0.000039990 -0.000018784 10 6 0.000027018 -0.002431273 -0.001968453 11 6 -0.000907396 0.000746750 -0.001822196 12 1 -0.000037306 -0.000009669 0.000083973 13 1 0.000142599 0.000023341 0.000448047 14 1 -0.000018163 0.000036648 -0.000212590 15 8 -0.005153938 0.002444520 0.002321913 16 1 0.000178016 0.000137590 -0.000059191 17 1 0.000081493 -0.000233071 -0.000268472 18 16 0.005933899 -0.005300272 0.001355397 19 8 0.001552162 0.006608444 0.003406525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608444 RMS 0.001984714 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179854 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10979 # 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 2.793829 -1.115853 -0.395239 2 6 0 1.589338 -1.549428 0.163483 3 6 0 0.618583 -0.608875 0.534681 4 6 0 0.896151 0.769489 0.410834 5 6 0 2.129251 1.196154 -0.092919 6 6 0 3.064443 0.251457 -0.525422 7 1 0 -1.097323 -0.620529 1.863430 8 1 0 3.525052 -1.847638 -0.737290 9 1 0 1.392084 -2.613319 0.277647 10 6 0 -0.768973 -0.995955 0.877411 11 6 0 -0.264861 1.701211 0.618755 12 1 0 2.344591 2.259692 -0.185862 13 1 0 4.001984 0.579673 -0.970895 14 1 0 -0.047286 2.754804 0.356451 15 8 0 -1.278584 1.339442 -0.338064 16 1 0 -0.684525 1.661709 1.639882 17 1 0 -0.939318 -2.083889 0.918789 18 16 0 -1.810209 -0.263696 -0.480907 19 8 0 -3.184006 -0.554112 -0.093967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419395 1.401711 0.000000 4 C 2.793823 2.432913 1.411477 0.000000 5 C 2.424549 2.809888 2.436006 1.398694 0.000000 6 C 1.399899 2.427697 2.801111 2.417938 1.397890 7 H 4.526367 3.312223 2.170263 2.831276 4.187889 8 H 1.089585 2.155762 3.405878 3.883125 3.410007 9 H 2.158720 1.088029 2.163831 3.421560 3.897797 10 C 3.785178 2.525402 1.480746 2.471260 3.761194 11 C 4.280142 3.769878 2.474679 1.503092 2.548201 12 H 3.411738 3.898954 3.424465 2.162113 1.089092 13 H 2.160053 3.411854 3.889320 3.404615 2.158246 14 H 4.859933 4.608924 3.433581 2.198751 2.714522 15 O 4.755659 4.101475 2.856023 2.369635 3.419644 16 H 4.894437 4.202571 2.841674 2.192066 3.337165 17 H 4.074328 2.692626 2.179509 3.430558 4.604166 18 S 4.683020 3.691241 2.655108 3.031016 4.219127 19 O 6.011725 4.882801 3.854593 4.319077 5.594116 6 7 8 9 10 6 C 0.000000 7 H 4.877219 0.000000 8 H 2.159456 5.443886 0.000000 9 H 3.413011 3.561329 2.483126 0.000000 10 C 4.268379 1.104985 4.665970 2.765095 0.000000 11 C 3.807255 2.762731 5.366249 4.634327 2.756037 12 H 2.160207 4.933766 4.309028 4.986817 4.628614 13 H 1.088649 5.956242 2.484729 4.308786 5.353585 14 H 4.089902 3.842712 5.927928 5.558303 3.854922 15 O 4.481150 2.953119 5.778562 4.809978 2.681634 16 H 4.553253 2.330018 5.973860 4.944072 2.766166 17 H 4.854862 1.748924 4.767495 2.475236 1.101966 18 S 4.901999 2.476177 5.571320 4.043613 1.861559 19 O 6.314920 2.861828 6.862837 5.031802 2.640300 11 12 13 14 15 11 C 0.000000 12 H 2.787212 0.000000 13 H 4.689435 2.487105 0.000000 14 H 1.107339 2.502062 4.784311 0.000000 15 O 1.440144 3.741314 5.372349 2.000424 0.000000 16 H 1.104708 3.586986 5.472689 1.802256 2.090224 17 H 3.856410 5.556169 5.923001 4.952261 3.662510 18 S 2.730974 4.870000 5.893466 3.594497 1.695016 19 O 3.757109 6.204138 7.327546 4.581574 2.697362 16 17 18 19 16 H 0.000000 17 H 3.822878 0.000000 18 S 3.077677 2.455749 0.000000 19 O 3.763443 2.899055 1.456497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003713 0.7344014 0.6075848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901864331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 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) = -0.714072669676E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-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=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321745 -0.000035960 0.002020897 2 6 0.000174770 -0.000430750 -0.000896111 3 6 -0.000505474 -0.000609246 -0.002844255 4 6 -0.001524130 -0.000365261 -0.003050578 5 6 -0.000660200 -0.000127397 -0.000348014 6 6 0.000834840 0.000056060 0.002409132 7 1 0.000122922 -0.000320997 -0.000050047 8 1 0.000208372 0.000034967 0.000369644 9 1 0.000029392 -0.000037928 -0.000067831 10 6 0.000369218 -0.002157456 -0.001440533 11 6 -0.000813516 0.000363425 -0.001663382 12 1 -0.000052539 -0.000008868 0.000010957 13 1 0.000143685 0.000030335 0.000429084 14 1 -0.000036220 0.000005179 -0.000207366 15 8 -0.004674403 0.001578940 0.002081163 16 1 0.000152029 0.000099738 -0.000066758 17 1 0.000095721 -0.000196653 -0.000207802 18 16 0.003767114 -0.003810909 0.000509681 19 8 0.001046673 0.005932779 0.003012118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932779 RMS 0.001614296 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 = 0.003650819 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37864 # 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 2.799565 -1.115831 -0.387421 2 6 0 1.590543 -1.551109 0.160008 3 6 0 0.617172 -0.611332 0.524424 4 6 0 0.890668 0.767875 0.399479 5 6 0 2.126836 1.195708 -0.094598 6 6 0 3.068177 0.251772 -0.515982 7 1 0 -1.091941 -0.634377 1.861538 8 1 0 3.535972 -1.846409 -0.720800 9 1 0 1.393882 -2.615164 0.273783 10 6 0 -0.767210 -1.004016 0.871919 11 6 0 -0.267830 1.702051 0.612332 12 1 0 2.341854 2.259422 -0.186622 13 1 0 4.010027 0.581538 -0.951281 14 1 0 -0.049122 2.754787 0.346534 15 8 0 -1.291979 1.343305 -0.332193 16 1 0 -0.678004 1.665832 1.637769 17 1 0 -0.934798 -2.092777 0.909487 18 16 0 -1.805672 -0.268666 -0.480441 19 8 0 -3.181852 -0.537114 -0.085219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418433 1.401224 0.000000 4 C 2.794897 2.434103 1.411603 0.000000 5 C 2.425185 2.810238 2.434680 1.398308 0.000000 6 C 1.399649 2.427085 2.799074 2.417846 1.398107 7 H 4.520335 3.306255 2.170132 2.834548 4.187624 8 H 1.089579 2.155857 3.405201 3.884217 3.410612 9 H 2.158966 1.088042 2.163664 3.422569 3.898163 10 C 3.784220 2.522920 1.480360 2.472115 3.761441 11 C 4.283559 3.773751 2.478447 1.503366 2.547657 12 H 3.412060 3.899328 3.423645 2.161982 1.089123 13 H 2.159680 3.411312 3.887430 3.404362 2.158129 14 H 4.861625 4.611294 3.436038 2.198597 2.712954 15 O 4.774006 4.114465 2.863434 2.372849 3.430237 16 H 4.892089 4.204616 2.846489 2.190987 3.330051 17 H 4.072083 2.689325 2.179808 3.431583 4.603903 18 S 4.683434 3.686341 2.645250 3.019756 4.214010 19 O 6.016942 4.885087 3.848345 4.303876 5.584347 6 7 8 9 10 6 C 0.000000 7 H 4.872827 0.000000 8 H 2.159432 5.436458 0.000000 9 H 3.412669 3.552999 2.483693 0.000000 10 C 4.267723 1.105183 4.665164 2.761138 0.000000 11 C 3.808588 2.774630 5.370077 4.638346 2.763977 12 H 2.160251 4.935582 4.309189 4.987205 4.629990 13 H 1.088721 5.951510 2.484507 4.308585 5.353507 14 H 4.089813 3.856053 5.929849 5.560929 3.862679 15 O 4.498464 2.960354 5.799518 4.821881 2.689830 16 H 4.546657 2.347845 5.971289 4.947737 2.778952 17 H 4.853110 1.748721 4.765115 2.469769 1.102223 18 S 4.901686 2.475484 5.574963 4.038819 1.856885 19 O 6.314330 2.857806 6.873673 5.038305 2.639055 11 12 13 14 15 11 C 0.000000 12 H 2.785577 0.000000 13 H 4.690469 2.486524 0.000000 14 H 1.107581 2.499281 4.783725 0.000000 15 O 1.438647 3.750360 5.392108 1.999411 0.000000 16 H 1.105023 3.577750 5.464111 1.802389 2.088478 17 H 3.864436 5.556936 5.921631 4.959861 3.670968 18 S 2.728156 4.866161 5.896346 3.593136 1.698325 19 O 3.740583 6.192109 7.329705 4.564759 2.677423 16 17 18 19 16 H 0.000000 17 H 3.837119 0.000000 18 S 3.082326 2.453101 0.000000 19 O 3.753787 2.908398 1.456755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058878 0.7349221 0.6071022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134747986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000354 -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) = -0.721876469332E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428720 0.000023097 0.001819751 2 6 0.000439089 -0.000356578 -0.000812727 3 6 -0.000192869 -0.000606316 -0.002231737 4 6 -0.001138996 -0.000399245 -0.002533381 5 6 -0.000502904 -0.000143615 -0.000460651 6 6 0.000952211 0.000133495 0.002200509 7 1 0.000107617 -0.000256662 -0.000052579 8 1 0.000200372 0.000040646 0.000326341 9 1 0.000045980 -0.000033701 -0.000086282 10 6 0.000447218 -0.001795621 -0.001249585 11 6 -0.000666783 0.000086795 -0.001483342 12 1 -0.000059497 -0.000007877 -0.000035081 13 1 0.000135620 0.000037827 0.000396445 14 1 -0.000039283 -0.000016362 -0.000188871 15 8 -0.003992067 0.000961605 0.001787906 16 1 0.000132362 0.000067523 -0.000070014 17 1 0.000087210 -0.000159442 -0.000178174 18 16 0.002045030 -0.002735417 0.000211849 19 8 0.000570970 0.005159848 0.002639622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159848 RMS 0.001322676 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 = 0.004430958 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64758 # 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 2.806697 -1.115503 -0.379015 2 6 0 1.593033 -1.552747 0.156440 3 6 0 0.616649 -0.614188 0.514617 4 6 0 0.885878 0.765840 0.388265 5 6 0 2.124715 1.195183 -0.096897 6 6 0 3.073015 0.252491 -0.505889 7 1 0 -1.086317 -0.647633 1.858906 8 1 0 3.548451 -1.844675 -0.703479 9 1 0 1.396957 -2.617076 0.268830 10 6 0 -0.765040 -1.011893 0.865974 11 6 0 -0.270541 1.701961 0.605629 12 1 0 2.338421 2.259165 -0.189376 13 1 0 4.019220 0.584148 -0.930318 14 1 0 -0.051153 2.753839 0.336070 15 8 0 -1.305198 1.346004 -0.326375 16 1 0 -0.671247 1.669046 1.635252 17 1 0 -0.930162 -2.101316 0.899650 18 16 0 -1.803101 -0.272850 -0.480181 19 8 0 -3.180928 -0.519873 -0.076098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400897 0.000000 4 C 2.796018 2.435089 1.411710 0.000000 5 C 2.425687 2.810335 2.433523 1.398011 0.000000 6 C 1.399439 2.426502 2.797552 2.417976 1.398290 7 H 4.514726 3.300991 2.169867 2.837295 4.187106 8 H 1.089572 2.156001 3.404896 3.885355 3.411114 9 H 2.159119 1.088060 2.163528 3.423388 3.898295 10 C 3.783918 2.521204 1.480096 2.472665 3.761514 11 C 4.286843 3.777275 2.481922 1.503621 2.547081 12 H 3.412276 3.899470 3.422902 2.161844 1.089165 13 H 2.159389 3.410828 3.886043 3.404335 2.158031 14 H 4.863174 4.613274 3.438232 2.198384 2.711323 15 O 4.792648 4.127422 2.871083 2.376577 3.440889 16 H 4.889487 4.206400 2.850904 2.189840 3.322995 17 H 4.070741 2.686969 2.180006 3.432215 4.603508 18 S 4.687274 3.684719 2.638432 3.010595 4.210673 19 O 6.024798 4.889949 3.844402 4.290408 5.575993 6 7 8 9 10 6 C 0.000000 7 H 4.868523 0.000000 8 H 2.159441 5.429530 0.000000 9 H 3.412298 3.545941 2.484133 0.000000 10 C 4.267475 1.105359 4.665073 2.758155 0.000000 11 C 3.809961 2.785101 5.373741 4.641990 2.770797 12 H 2.160220 4.936979 4.309289 4.987388 4.630880 13 H 1.088779 5.946727 2.484404 4.308371 5.353798 14 H 4.089751 3.867894 5.931622 5.563117 3.869260 15 O 4.516276 2.966134 5.820700 4.833417 2.696877 16 H 4.539891 2.364171 5.968396 4.951305 2.790703 17 H 4.851946 1.748642 4.763807 2.465649 1.102379 18 S 4.904401 2.474989 5.582079 4.036928 1.853615 19 O 6.316096 2.854462 6.887179 5.047204 2.639337 11 12 13 14 15 11 C 0.000000 12 H 2.783736 0.000000 13 H 4.691554 2.485912 0.000000 14 H 1.107808 2.496168 4.783223 0.000000 15 O 1.437307 3.758802 5.412448 1.998365 0.000000 16 H 1.105338 3.568698 5.455239 1.802545 2.086679 17 H 3.871236 5.557284 5.920885 4.966166 3.678016 18 S 2.725363 4.862907 5.902244 3.591160 1.700662 19 O 3.724466 6.180541 7.334213 4.547808 2.657536 16 17 18 19 16 H 0.000000 17 H 3.850166 0.000000 18 S 3.086602 2.451376 0.000000 19 O 3.744139 2.918731 1.456952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126968 0.7347663 0.6062468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142349514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000393 -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) = -0.728459428016E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-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=5.47D-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 0.001458611 0.000088618 0.001663089 2 6 0.000619509 -0.000281957 -0.000680671 3 6 -0.000016385 -0.000586954 -0.001850272 4 6 -0.000815761 -0.000416214 -0.002118538 5 6 -0.000340910 -0.000139810 -0.000487595 6 6 0.000998926 0.000203639 0.001964382 7 1 0.000095394 -0.000209905 -0.000058153 8 1 0.000188397 0.000045858 0.000293394 9 1 0.000062355 -0.000027898 -0.000083760 10 6 0.000420264 -0.001470765 -0.001191014 11 6 -0.000493103 -0.000090406 -0.001293028 12 1 -0.000057074 -0.000007436 -0.000055780 13 1 0.000121785 0.000042981 0.000355175 14 1 -0.000033877 -0.000028630 -0.000163919 15 8 -0.003226553 0.000538599 0.001463877 16 1 0.000116873 0.000041656 -0.000069612 17 1 0.000072844 -0.000128183 -0.000164763 18 16 0.000667438 -0.001915059 0.000150186 19 8 0.000161267 0.004341866 0.002327001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341866 RMS 0.001088917 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 = 0.005373283 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91653 # 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 2.815122 -1.114778 -0.369886 2 6 0 1.596768 -1.554281 0.153023 3 6 0 0.616761 -0.617376 0.504777 4 6 0 0.881884 0.763414 0.377151 5 6 0 2.123086 1.194654 -0.099561 6 6 0 3.078860 0.253666 -0.495345 7 1 0 -1.080405 -0.660670 1.855371 8 1 0 3.562415 -1.842389 -0.684997 9 1 0 1.401528 -2.618974 0.263576 10 6 0 -0.762745 -1.019541 0.859116 11 6 0 -0.272739 1.701080 0.598786 12 1 0 2.334728 2.258983 -0.193348 13 1 0 4.029296 0.587482 -0.908582 14 1 0 -0.053007 2.752146 0.325511 15 8 0 -1.317551 1.347691 -0.320929 16 1 0 -0.664196 1.671284 1.632378 17 1 0 -0.925648 -2.109524 0.888586 18 16 0 -1.802689 -0.276219 -0.479899 19 8 0 -3.181400 -0.503009 -0.066489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400691 0.000000 4 C 2.796977 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432631 1.397786 0.000000 6 C 1.399263 2.426036 2.796585 2.418221 1.398430 7 H 4.509226 3.296025 2.169413 2.839670 4.186447 8 H 1.089568 2.156166 3.404863 3.886336 3.411456 9 H 2.159197 1.088077 2.163431 3.423956 3.898240 10 C 3.784264 2.520281 1.479977 2.473060 3.761615 11 C 4.289786 3.780362 2.485012 1.503827 2.546396 12 H 3.412361 3.899428 3.422313 2.161701 1.089212 13 H 2.159189 3.410476 3.885185 3.404448 2.157964 14 H 4.864447 4.614848 3.440117 2.198123 2.709585 15 O 4.810939 4.139966 2.878340 2.380380 3.451145 16 H 4.886395 4.207697 2.854873 2.188649 3.315981 17 H 4.070213 2.685504 2.180101 3.432566 4.603131 18 S 4.694620 3.686507 2.634333 3.003715 4.209493 19 O 6.035279 4.897371 3.842584 4.279126 5.569625 6 7 8 9 10 6 C 0.000000 7 H 4.864294 0.000000 8 H 2.159454 5.422702 0.000000 9 H 3.411959 3.539599 2.484413 0.000000 10 C 4.267734 1.105541 4.665658 2.756253 0.000000 11 C 3.811213 2.794493 5.377050 4.645256 2.776627 12 H 2.160146 4.938091 4.309313 4.987395 4.631494 13 H 1.088819 5.941916 2.484399 4.308188 5.354525 14 H 4.089596 3.878573 5.933140 5.564929 3.874801 15 O 4.533843 2.970864 5.841508 4.844529 2.702610 16 H 4.532914 2.379278 5.964927 4.954508 2.801461 17 H 4.851393 1.748658 4.763426 2.462910 1.102483 18 S 4.910248 2.474466 5.592789 4.038349 1.851208 19 O 6.320389 2.851769 6.903298 5.058604 2.640727 11 12 13 14 15 11 C 0.000000 12 H 2.781656 0.000000 13 H 4.692522 2.485365 0.000000 14 H 1.108017 2.492730 4.782673 0.000000 15 O 1.436103 3.766413 5.432497 1.997360 0.000000 16 H 1.105639 3.559804 5.446097 1.802697 2.084944 17 H 3.876981 5.557381 5.920737 4.971357 3.683592 18 S 2.722870 4.860820 5.911159 3.589020 1.702268 19 O 3.709570 6.170280 7.341146 4.531726 2.638894 16 17 18 19 16 H 0.000000 17 H 3.862136 0.000000 18 S 3.090412 2.450093 0.000000 19 O 3.734972 2.929415 1.457115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207677 0.7339473 0.6050035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926442964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.734026598706E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-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 0.001425505 0.000140667 0.001535706 2 6 0.000722019 -0.000211121 -0.000540146 3 6 0.000076717 -0.000548000 -0.001605053 4 6 -0.000553106 -0.000408390 -0.001781962 5 6 -0.000186820 -0.000124017 -0.000453180 6 6 0.000990557 0.000252771 0.001725166 7 1 0.000085549 -0.000178870 -0.000064392 8 1 0.000172677 0.000049919 0.000268471 9 1 0.000073932 -0.000021704 -0.000071088 10 6 0.000359869 -0.001210872 -0.001183551 11 6 -0.000324358 -0.000191749 -0.001109599 12 1 -0.000048030 -0.000007196 -0.000058592 13 1 0.000105837 0.000045050 0.000310719 14 1 -0.000025368 -0.000033722 -0.000137717 15 8 -0.002480878 0.000261389 0.001127875 16 1 0.000103044 0.000021659 -0.000066608 17 1 0.000059198 -0.000103339 -0.000161080 18 16 -0.000397463 -0.001265017 0.000170507 19 8 -0.000158881 0.003532540 0.002094524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532540 RMS 0.000907758 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 = 0.006385639 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18541 # 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 2.824618 -1.113649 -0.360004 2 6 0 1.601590 -1.555652 0.149923 3 6 0 0.617317 -0.620771 0.494635 4 6 0 0.878754 0.760702 0.366195 5 6 0 2.122121 1.194184 -0.102302 6 6 0 3.085545 0.255269 -0.484555 7 1 0 -1.074245 -0.673912 1.850836 8 1 0 3.577607 -1.839599 -0.665226 9 1 0 1.407531 -2.620772 0.258577 10 6 0 -0.760481 -1.026971 0.851060 11 6 0 -0.274271 1.699572 0.591932 12 1 0 2.331235 2.258909 -0.197755 13 1 0 4.039962 0.591403 -0.886646 14 1 0 -0.054453 2.749922 0.315245 15 8 0 -1.328477 1.348537 -0.316226 16 1 0 -0.656961 1.672513 1.629167 17 1 0 -0.921338 -2.117461 0.875696 18 16 0 -1.804521 -0.278699 -0.479498 19 8 0 -3.183273 -0.487190 -0.056194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797668 2.436137 1.411847 0.000000 5 C 2.426109 2.810013 2.432042 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418505 1.398522 7 H 4.503589 3.290997 2.168753 2.841915 4.185844 8 H 1.089567 2.156325 3.405017 3.887056 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898047 10 C 3.785119 2.520015 1.479988 2.473451 3.761891 11 C 4.292262 3.782950 2.487647 1.503961 2.545599 12 H 3.412316 3.899249 3.421911 2.161566 1.089256 13 H 2.159077 3.410276 3.884816 3.404631 2.157928 14 H 4.865407 4.616035 3.441660 2.197832 2.707792 15 O 4.828299 4.151735 2.884750 2.383928 3.460666 16 H 4.882714 4.208357 2.858339 2.187446 3.309091 17 H 4.070231 2.684686 2.180080 3.432746 4.602838 18 S 4.705354 3.691663 2.632727 2.999252 4.210722 19 O 6.048099 4.907037 3.842621 4.270328 5.565640 6 7 8 9 10 6 C 0.000000 7 H 4.860173 0.000000 8 H 2.159453 5.415637 0.000000 9 H 3.411684 3.533379 2.484527 0.000000 10 C 4.268480 1.105735 4.666744 2.755271 0.000000 11 C 3.812243 2.803252 5.379883 4.648114 2.781651 12 H 2.160049 4.939176 4.309262 4.987260 4.632033 13 H 1.088841 5.937166 2.484465 4.308050 5.355652 14 H 4.089322 3.888528 5.934381 5.566414 3.879496 15 O 4.550512 2.975079 5.861371 4.855055 2.707068 16 H 4.525788 2.393527 5.960767 4.957111 2.811295 17 H 4.851313 1.748746 4.763629 2.461258 1.102565 18 S 4.919135 2.473854 5.606979 4.043185 1.849410 19 O 6.327149 2.849495 6.921664 5.072153 2.642800 11 12 13 14 15 11 C 0.000000 12 H 2.779411 0.000000 13 H 4.693276 2.484934 0.000000 14 H 1.108202 2.489130 4.782047 0.000000 15 O 1.435035 3.773103 5.451492 1.996440 0.000000 16 H 1.105912 3.551172 5.436838 1.802836 2.083374 17 H 3.881875 5.557351 5.921004 4.975642 3.687761 18 S 2.720879 4.860382 5.922907 3.587046 1.703283 19 O 3.696523 6.162053 7.350383 4.517342 2.622552 16 17 18 19 16 H 0.000000 17 H 3.873179 0.000000 18 S 3.093637 2.449002 0.000000 19 O 3.726528 2.939822 1.457262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298915 0.7325177 0.6033884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492064052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 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) = -0.738776852330E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-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 0.001345769 0.000170902 0.001420793 2 6 0.000759893 -0.000148683 -0.000414966 3 6 0.000123209 -0.000494280 -0.001429874 4 6 -0.000348835 -0.000379570 -0.001502139 5 6 -0.000054196 -0.000104435 -0.000381708 6 6 0.000946582 0.000276135 0.001506267 7 1 0.000076639 -0.000159476 -0.000071012 8 1 0.000153998 0.000052200 0.000247296 9 1 0.000079115 -0.000015934 -0.000056174 10 6 0.000295685 -0.001009894 -0.001193476 11 6 -0.000184378 -0.000240769 -0.000947075 12 1 -0.000036082 -0.000006738 -0.000051415 13 1 0.000090857 0.000044365 0.000268162 14 1 -0.000017004 -0.000033917 -0.000113551 15 8 -0.001829068 0.000091686 0.000798505 16 1 0.000089063 0.000006861 -0.000061860 17 1 0.000048101 -0.000083323 -0.000162861 18 16 -0.001162177 -0.000751198 0.000198141 19 8 -0.000377171 0.002786068 0.001946949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786068 RMS 0.000775735 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 = 0.007337134 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45426 # 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 2.834832 -1.112188 -0.349503 2 6 0 1.607230 -1.556822 0.147219 3 6 0 0.618178 -0.624208 0.484165 4 6 0 0.876490 0.757858 0.355564 5 6 0 2.121911 1.193807 -0.104827 6 6 0 3.092839 0.257202 -0.473693 7 1 0 -1.068007 -0.687657 1.845255 8 1 0 3.593546 -1.836437 -0.644414 9 1 0 1.414639 -2.622399 0.254114 10 6 0 -0.758335 -1.034169 0.841694 11 6 0 -0.275128 1.697615 0.585171 12 1 0 2.328315 2.258950 -0.201930 13 1 0 4.050910 0.595698 -0.864985 14 1 0 -0.055406 2.747384 0.305577 15 8 0 -1.337638 1.348741 -0.312633 16 1 0 -0.649836 1.672764 1.625621 17 1 0 -0.917259 -2.125140 0.860617 18 16 0 -1.808472 -0.280241 -0.478988 19 8 0 -3.186337 -0.472990 -0.044979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809694 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796126 2.418786 1.398568 7 H 4.497704 3.285676 2.167905 2.844251 4.185487 8 H 1.089567 2.156460 3.405291 3.887508 3.411633 9 H 2.159176 1.088105 2.163341 3.424330 3.897755 10 C 3.786276 2.520190 1.480096 2.473932 3.762392 11 C 4.294236 3.785028 2.489791 1.504023 2.544743 12 H 3.412170 3.898972 3.421680 2.161451 1.089294 13 H 2.159037 3.410201 3.884846 3.404846 2.157918 14 H 4.866097 4.616885 3.442854 2.197531 2.706057 15 O 4.844279 4.162452 2.890092 2.387047 3.469246 16 H 4.878523 4.208354 2.861269 2.186269 3.302489 17 H 4.070461 2.684207 2.179927 3.432827 4.602613 18 S 4.719023 3.699840 2.633364 2.997190 4.214347 19 O 6.062655 4.918324 3.844112 4.264034 5.564107 6 7 8 9 10 6 C 0.000000 7 H 4.856225 0.000000 8 H 2.159439 5.408163 0.000000 9 H 3.411474 3.526824 2.484497 0.000000 10 C 4.269593 1.105939 4.668085 2.754912 0.000000 11 C 3.813029 2.811760 5.382197 4.650531 2.786026 12 H 2.159942 4.940492 4.309153 4.987018 4.632623 13 H 1.088847 5.932597 2.484576 4.307953 5.357057 14 H 4.088976 3.898138 5.935382 5.567607 3.883513 15 O 4.565800 2.979278 5.879797 4.864790 2.710410 16 H 4.518690 2.407217 5.955993 4.958984 2.820248 17 H 4.851477 1.748883 4.764015 2.460257 1.102648 18 S 4.930692 2.473132 5.624137 4.051122 1.848079 19 O 6.336010 2.847172 6.941551 5.087081 2.645053 11 12 13 14 15 11 C 0.000000 12 H 2.777146 0.000000 13 H 4.693802 2.484629 0.000000 14 H 1.108361 2.485611 4.781401 0.000000 15 O 1.434118 3.778882 5.468877 1.995622 0.000000 16 H 1.106146 3.543014 5.427726 1.802962 2.082040 17 H 3.886086 5.557248 5.921433 4.979192 3.690675 18 S 2.719466 4.861816 5.937055 3.585428 1.703801 19 O 3.685615 6.156259 7.361538 4.505156 2.609220 16 17 18 19 16 H 0.000000 17 H 3.883404 0.000000 18 S 3.096133 2.447949 0.000000 19 O 3.718737 2.949308 1.457405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397302 0.7305858 0.6014625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9865224925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.742898187754E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-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 0.001236416 0.000180693 0.001307848 2 6 0.000749057 -0.000098208 -0.000317008 3 6 0.000144325 -0.000433934 -0.001288589 4 6 -0.000199411 -0.000338494 -0.001266958 5 6 0.000047871 -0.000085600 -0.000292697 6 6 0.000883209 0.000277046 0.001322399 7 1 0.000067941 -0.000147269 -0.000077644 8 1 0.000134205 0.000052314 0.000226767 9 1 0.000078510 -0.000011076 -0.000043432 10 6 0.000238800 -0.000855772 -0.001202168 11 6 -0.000084184 -0.000256335 -0.000813344 12 1 -0.000024244 -0.000005891 -0.000039941 13 1 0.000078413 0.000041745 0.000231157 14 1 -0.000010285 -0.000031274 -0.000093104 15 8 -0.001307535 -0.000004229 0.000493589 16 1 0.000074463 -0.000003464 -0.000056197 17 1 0.000039671 -0.000066573 -0.000166270 18 16 -0.001652979 -0.000361239 0.000203726 19 8 -0.000494243 0.002147561 0.001871865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147561 RMS 0.000684260 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 = 0.008113384 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72313 # 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 2.845350 -1.110507 -0.338647 2 6 0 1.613349 -1.557782 0.144884 3 6 0 0.619238 -0.627541 0.473498 4 6 0 0.875005 0.755034 0.345450 5 6 0 2.122436 1.193530 -0.106883 6 6 0 3.100479 0.259335 -0.462869 7 1 0 -1.061918 -0.702008 1.838665 8 1 0 3.609644 -1.833070 -0.623091 9 1 0 1.422378 -2.623819 0.250198 10 6 0 -0.756349 -1.041111 0.831090 11 6 0 -0.275431 1.695382 0.578559 12 1 0 2.326176 2.259089 -0.205377 13 1 0 4.061866 0.600146 -0.843869 14 1 0 -0.055915 2.744722 0.296671 15 8 0 -1.344967 1.348493 -0.310419 16 1 0 -0.643193 1.672146 1.621728 17 1 0 -0.913419 -2.132542 0.843330 18 16 0 -1.814187 -0.280891 -0.478438 19 8 0 -3.190203 -0.460708 -0.032655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798302 2.436082 1.411852 0.000000 5 C 2.425882 2.809319 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796407 2.419057 1.398575 7 H 4.491581 3.279984 2.166912 2.846810 4.185490 8 H 1.089565 2.156563 3.405634 3.887751 3.411534 9 H 2.159097 1.088115 2.163336 3.424227 3.897401 10 C 3.787523 2.520575 1.480253 2.474529 3.763086 11 C 4.295760 3.786640 2.491473 1.504027 2.543905 12 H 3.411961 3.898629 3.421570 2.161364 1.089324 13 H 2.159050 3.410209 3.885146 3.405078 2.157925 14 H 4.866596 4.617469 3.443727 2.197237 2.704490 15 O 4.858625 4.171975 2.894363 2.389693 3.476827 16 H 4.874029 4.207789 2.863690 2.185155 3.296342 17 H 4.070623 2.683791 2.179643 3.432847 4.602399 18 S 4.734880 3.710389 2.635888 2.997280 4.220068 19 O 6.078138 4.930436 3.846539 4.259918 5.564723 6 7 8 9 10 6 C 0.000000 7 H 4.852503 0.000000 8 H 2.159417 5.400281 0.000000 9 H 3.411314 3.519703 2.484361 0.000000 10 C 4.270903 1.106151 4.669447 2.754859 0.000000 11 C 3.813604 2.820267 5.384027 4.652512 2.789883 12 H 2.159829 4.942204 4.309007 4.986701 4.633308 13 H 1.088842 5.928301 2.484711 4.307880 5.358583 14 H 4.088627 3.907651 5.936200 5.568549 3.886996 15 O 4.579465 2.983829 5.896464 4.873577 2.712881 16 H 4.511835 2.420537 5.950830 4.960140 2.828370 17 H 4.851661 1.749048 4.764261 2.459493 1.102743 18 S 4.944293 2.472289 5.643415 4.061474 1.847111 19 O 6.346355 2.844233 6.962034 5.102446 2.646992 11 12 13 14 15 11 C 0.000000 12 H 2.775011 0.000000 13 H 4.694144 2.484428 0.000000 14 H 1.108496 2.482388 4.780811 0.000000 15 O 1.433359 3.783849 5.484381 1.994910 0.000000 16 H 1.106341 3.535530 5.419034 1.803078 2.080968 17 H 3.889747 5.557085 5.921798 4.982154 3.692557 18 S 2.718578 4.865046 5.952963 3.584223 1.703905 19 O 3.676710 6.152850 7.374007 4.495219 2.599087 16 17 18 19 16 H 0.000000 17 H 3.892888 0.000000 18 S 3.097786 2.446848 0.000000 19 O 3.711240 2.957384 1.457558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499064 0.7283050 0.5993242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9095986578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.746548606584E-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=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113285 0.000176785 0.001193992 2 6 0.000706048 -0.000060750 -0.000249241 3 6 0.000150558 -0.000374591 -0.001165985 4 6 -0.000097631 -0.000293893 -0.001070251 5 6 0.000117475 -0.000068817 -0.000199556 6 6 0.000811493 0.000263665 0.001176992 7 1 0.000059497 -0.000138716 -0.000083447 8 1 0.000115351 0.000050336 0.000205795 9 1 0.000073879 -0.000007349 -0.000034531 10 6 0.000192141 -0.000737663 -0.001198763 11 6 -0.000022724 -0.000252325 -0.000709709 12 1 -0.000014242 -0.000004706 -0.000027387 13 1 0.000068491 0.000038128 0.000201257 14 1 -0.000005587 -0.000027459 -0.000076835 15 8 -0.000916252 -0.000055999 0.000225928 16 1 0.000059800 -0.000010120 -0.000050608 17 1 0.000033480 -0.000052256 -0.000168414 18 16 -0.001920301 -0.000084861 0.000186961 19 8 -0.000524761 0.001640589 0.001843803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920301 RMS 0.000620688 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 = 0.008701946 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99207 # 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 2.855801 -1.108713 -0.327724 2 6 0 1.619628 -1.558552 0.142808 3 6 0 0.620409 -0.630678 0.462800 4 6 0 0.874138 0.752336 0.335985 5 6 0 2.123584 1.193351 -0.108291 6 6 0 3.108224 0.261562 -0.452110 7 1 0 -1.056164 -0.716912 1.831179 8 1 0 3.625390 -1.829635 -0.601845 9 1 0 1.430286 -2.625033 0.246647 10 6 0 -0.754533 -1.047786 0.819451 11 6 0 -0.275374 1.693012 0.572089 12 1 0 2.324855 2.259311 -0.207777 13 1 0 4.072629 0.604585 -0.823339 14 1 0 -0.056101 2.742069 0.288528 15 8 0 -1.350611 1.347939 -0.309712 16 1 0 -0.637356 1.670831 1.617467 17 1 0 -0.909807 -2.139646 0.824113 18 16 0 -1.821202 -0.280791 -0.477923 19 8 0 -3.194426 -0.450292 -0.019126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798393 2.435832 1.411803 0.000000 5 C 2.425653 2.808913 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796851 2.419317 1.398556 7 H 4.485292 3.273961 2.165824 2.849625 4.185863 8 H 1.089559 2.156635 3.406007 3.887865 3.411373 9 H 2.158987 1.088124 2.163348 3.424019 3.897012 10 C 3.788699 2.520986 1.480421 2.475227 3.763902 11 C 4.296927 3.787873 2.492771 1.503992 2.543142 12 H 3.411726 3.898247 3.421527 2.161303 1.089347 13 H 2.159095 3.410252 3.885595 3.405321 2.157943 14 H 4.866977 4.617862 3.444338 2.196960 2.703150 15 O 4.871280 4.180285 2.897692 2.391897 3.483460 16 H 4.869474 4.206841 2.865688 2.184134 3.290746 17 H 4.070548 2.683261 2.179241 3.432825 4.602141 18 S 4.752091 3.722538 2.639857 2.999109 4.227417 19 O 6.093768 4.942629 3.849384 4.257421 5.566933 6 7 8 9 10 6 C 0.000000 7 H 4.849015 0.000000 8 H 2.159396 5.392097 0.000000 9 H 3.411183 3.511994 2.484166 0.000000 10 C 4.272254 1.106369 4.670664 2.754859 0.000000 11 C 3.814022 2.828900 5.385455 4.654105 2.793342 12 H 2.159714 4.944344 4.308847 4.986338 4.634083 13 H 1.088831 5.924301 2.484857 4.307816 5.360092 14 H 4.088326 3.917200 5.936887 5.569281 3.890076 15 O 4.591481 2.988934 5.911253 4.881335 2.714741 16 H 4.505391 2.433596 5.945554 4.960719 2.835743 17 H 4.851713 1.749221 4.764187 2.458679 1.102855 18 S 4.959239 2.471323 5.663889 4.073406 1.846414 19 O 6.357485 2.840225 6.982267 5.117430 2.648261 11 12 13 14 15 11 C 0.000000 12 H 2.773098 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.108607 2.479582 4.780324 0.000000 15 O 1.432754 3.788144 5.497992 1.994303 0.000000 16 H 1.106499 3.528812 5.410949 1.803188 2.080147 17 H 3.892979 5.556857 5.921957 4.984658 3.693659 18 S 2.718089 4.869793 5.969961 3.583394 1.703677 19 O 3.669353 6.151423 7.387125 4.487194 2.591859 16 17 18 19 16 H 0.000000 17 H 3.901714 0.000000 18 S 3.098545 2.445665 0.000000 19 O 3.703540 2.963858 1.457728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601048 0.7258358 0.5970813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8245931897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 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) = -0.749844319919E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-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 0.000988593 0.000166371 0.001080942 2 6 0.000645901 -0.000034753 -0.000208724 3 6 0.000147332 -0.000320982 -0.001057054 4 6 -0.000033011 -0.000251749 -0.000906833 5 6 0.000158990 -0.000053976 -0.000110327 6 6 0.000738174 0.000244570 0.001065208 7 1 0.000051704 -0.000131665 -0.000087630 8 1 0.000098672 0.000046855 0.000184679 9 1 0.000067138 -0.000004704 -0.000029478 10 6 0.000155195 -0.000646748 -0.001178986 11 6 0.000008293 -0.000238295 -0.000632370 12 1 -0.000006643 -0.000003356 -0.000015279 13 1 0.000060311 0.000034296 0.000178163 14 1 -0.000002696 -0.000023583 -0.000064436 15 8 -0.000632460 -0.000085762 0.000000417 16 1 0.000045913 -0.000013964 -0.000045912 17 1 0.000028989 -0.000040144 -0.000167896 18 16 -0.002027089 0.000093748 0.000160289 19 8 -0.000493305 0.001263843 0.001835228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027089 RMS 0.000573517 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 = 0.009188322 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26111 # 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 2.865928 -1.106871 -0.316973 2 6 0 1.625825 -1.559163 0.140841 3 6 0 0.621624 -0.633585 0.452200 4 6 0 0.873715 0.749819 0.327226 5 6 0 2.125203 1.193268 -0.108946 6 6 0 3.115892 0.263821 -0.441388 7 1 0 -1.050841 -0.732252 1.822962 8 1 0 3.640446 -1.826212 -0.581152 9 1 0 1.438020 -2.626068 0.243194 10 6 0 -0.752877 -1.054215 0.807038 11 6 0 -0.275143 1.690602 0.565717 12 1 0 2.324271 2.259610 -0.208954 13 1 0 4.083075 0.608942 -0.803287 14 1 0 -0.056101 2.739499 0.281036 15 8 0 -1.354810 1.347153 -0.310523 16 1 0 -0.632536 1.669009 1.612818 17 1 0 -0.906394 -2.146454 0.803388 18 16 0 -1.829070 -0.280136 -0.477483 19 8 0 -3.198633 -0.441442 -0.004405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419199 1.400735 0.000000 4 C 2.798428 2.435530 1.411728 0.000000 5 C 2.425405 2.808496 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797358 2.419570 1.398519 7 H 4.478921 3.267698 2.164685 2.852661 4.186543 8 H 1.089550 2.156684 3.406385 3.887915 3.411187 9 H 2.158858 1.088133 2.163371 3.423758 3.896608 10 C 3.789713 2.521312 1.480572 2.475997 3.764778 11 C 4.297828 3.788822 2.493777 1.503937 2.542474 12 H 3.411489 3.897848 3.421507 2.161266 1.089365 13 H 2.159158 3.410299 3.886099 3.405569 2.157964 14 H 4.867281 4.618119 3.444751 2.196706 2.702037 15 O 4.882305 4.187432 2.900235 2.393712 3.489241 16 H 4.865065 4.205712 2.867385 2.183220 3.285715 17 H 4.070178 2.682538 2.178748 3.432771 4.601812 18 S 4.769932 3.735577 2.644832 3.002234 4.235919 19 O 6.108960 4.954371 3.852242 4.255949 5.570138 6 7 8 9 10 6 C 0.000000 7 H 4.845730 0.000000 8 H 2.159381 5.383742 0.000000 9 H 3.411065 3.503803 2.483947 0.000000 10 C 4.273542 1.106591 4.671652 2.754755 0.000000 11 C 3.814326 2.837709 5.386569 4.655383 2.796513 12 H 2.159598 4.946848 4.308688 4.985954 4.634924 13 H 1.088817 5.920564 2.485003 4.307752 5.361499 14 H 4.088082 3.926843 5.937469 5.569842 3.892871 15 O 4.601946 2.994676 5.924193 4.888046 2.716217 16 H 4.499448 2.446466 5.940408 4.960924 2.842484 17 H 4.851565 1.749389 4.763744 2.457667 1.102981 18 S 4.974921 2.470242 5.684778 4.086154 1.845910 19 O 6.368797 2.834934 7.001659 5.131516 2.648708 11 12 13 14 15 11 C 0.000000 12 H 2.771433 0.000000 13 H 4.694489 2.484216 0.000000 14 H 1.108697 2.477207 4.779938 0.000000 15 O 1.432283 3.791903 5.509842 1.993794 0.000000 16 H 1.106624 3.522836 5.403545 1.803294 2.079547 17 H 3.895891 5.556567 5.921859 4.986822 3.694208 18 S 2.717860 4.875721 5.987492 3.582871 1.703193 19 O 3.662983 6.151422 7.400324 4.480555 2.586980 16 17 18 19 16 H 0.000000 17 H 3.909979 0.000000 18 S 3.098422 2.444403 0.000000 19 O 3.695169 2.968831 1.457919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701193 0.7233099 0.5948248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371580836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.752863045539E-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=7.97D-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 0.000870152 0.000154540 0.000971473 2 6 0.000579914 -0.000017293 -0.000189518 3 6 0.000138293 -0.000274984 -0.000960051 4 6 0.000005602 -0.000214816 -0.000771039 5 6 0.000179402 -0.000040626 -0.000029035 6 6 0.000667209 0.000225470 0.000978976 7 1 0.000044907 -0.000125101 -0.000089872 8 1 0.000084465 0.000042659 0.000164152 9 1 0.000059757 -0.000002905 -0.000027517 10 6 0.000126330 -0.000575971 -0.001143491 11 6 0.000018840 -0.000220352 -0.000575228 12 1 -0.000001309 -0.000002024 -0.000004231 13 1 0.000053179 0.000030738 0.000160580 14 1 -0.000001192 -0.000020194 -0.000055226 15 8 -0.000427581 -0.000107064 -0.000184615 16 1 0.000033387 -0.000015810 -0.000042418 17 1 0.000025718 -0.000030169 -0.000164578 18 16 -0.002031086 0.000194928 0.000135756 19 8 -0.000425988 0.000998974 0.001825885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031086 RMS 0.000535295 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 = 0.009668363 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53023 # 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 2.875579 -1.105012 -0.306567 2 6 0 1.631786 -1.559646 0.138832 3 6 0 0.622833 -0.636268 0.441776 4 6 0 0.873586 0.747495 0.319175 5 6 0 2.127151 1.193281 -0.108801 6 6 0 3.123367 0.266091 -0.430659 7 1 0 -1.045957 -0.747903 1.814188 8 1 0 3.654636 -1.822827 -0.561336 9 1 0 1.445377 -2.626958 0.239569 10 6 0 -0.751360 -1.060434 0.794098 11 6 0 -0.274888 1.688207 0.559386 12 1 0 2.324295 2.259993 -0.208827 13 1 0 4.093143 0.613208 -0.783554 14 1 0 -0.056031 2.737037 0.274038 15 8 0 -1.357802 1.346151 -0.312796 16 1 0 -0.628838 1.666852 1.607765 17 1 0 -0.903140 -2.152989 0.781591 18 16 0 -1.837445 -0.279123 -0.477117 19 8 0 -3.202568 -0.433753 0.011410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419629 1.400853 0.000000 4 C 2.798447 2.435218 1.411633 0.000000 5 C 2.425162 2.808081 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797868 2.419817 1.398471 7 H 4.472535 3.261296 2.163524 2.855858 4.187445 8 H 1.089539 2.156715 3.406756 3.887942 3.410998 9 H 2.158717 1.088141 2.163403 3.423479 3.896204 10 C 3.790533 2.521502 1.480694 2.476815 3.765673 11 C 4.298533 3.789567 2.494577 1.503873 2.541892 12 H 3.411264 3.897445 3.421489 2.161248 1.089378 13 H 2.159227 3.410333 3.886602 3.405817 2.157985 14 H 4.867523 4.618278 3.445022 2.196475 2.701116 15 O 4.891805 4.193478 2.902116 2.395177 3.494264 16 H 4.860950 4.204578 2.868897 2.182421 3.281211 17 H 4.069528 2.681612 2.178189 3.432694 4.601411 18 S 4.787878 3.748959 2.650449 3.006279 4.245192 19 O 6.123362 4.965365 3.854856 4.255008 5.573831 6 7 8 9 10 6 C 0.000000 7 H 4.842601 0.000000 8 H 2.159376 5.375328 0.000000 9 H 3.410951 3.495285 2.483727 0.000000 10 C 4.274718 1.106818 4.672392 2.754479 0.000000 11 C 3.814543 2.846701 5.387442 4.656419 2.799490 12 H 2.159484 4.949609 4.308537 4.985564 4.635812 13 H 1.088802 5.917029 2.485143 4.307682 5.362768 14 H 4.087877 3.936601 5.937951 5.570265 3.895476 15 O 4.610997 3.001061 5.935379 4.893721 2.717469 16 H 4.494035 2.459195 5.935572 4.960961 2.848712 17 H 4.851212 1.749548 4.762959 2.456413 1.103117 18 S 4.990899 2.469066 5.705530 4.099132 1.845539 19 O 6.379863 2.828368 7.019886 5.144471 2.648348 11 12 13 14 15 11 C 0.000000 12 H 2.769990 0.000000 13 H 4.694550 2.484156 0.000000 14 H 1.108768 2.475214 4.779623 0.000000 15 O 1.431924 3.795229 5.520111 1.993376 0.000000 16 H 1.106723 3.517502 5.396821 1.803395 2.079133 17 H 3.898571 5.556228 5.921517 4.988743 3.694371 18 S 2.717776 4.882537 6.005167 3.582582 1.702519 19 O 3.657089 6.152316 7.413197 4.474772 2.583859 16 17 18 19 16 H 0.000000 17 H 3.917779 0.000000 18 S 3.097463 2.443081 0.000000 19 O 3.685780 2.972594 1.458125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798417 0.7208179 0.5926191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6515231652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000469 -0.000211 -0.000092 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) = -0.755655282923E-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 0.000761959 0.000143902 0.000867765 2 6 0.000515238 -0.000005562 -0.000185117 3 6 0.000126208 -0.000236474 -0.000873719 4 6 0.000027391 -0.000183689 -0.000657369 5 6 0.000185516 -0.000028471 0.000042776 6 6 0.000600792 0.000208990 0.000910580 7 1 0.000039233 -0.000118669 -0.000090318 8 1 0.000072535 0.000038371 0.000144804 9 1 0.000052634 -0.000001663 -0.000027695 10 6 0.000103800 -0.000519863 -0.001095608 11 6 0.000017237 -0.000202062 -0.000532278 12 1 0.000002184 -0.000000828 0.000005561 13 1 0.000046718 0.000027653 0.000147027 14 1 -0.000000647 -0.000017441 -0.000048442 15 8 -0.000277475 -0.000126655 -0.000334024 16 1 0.000022451 -0.000016353 -0.000040037 17 1 0.000023291 -0.000022148 -0.000158979 18 16 -0.001975447 0.000239597 0.000119759 19 8 -0.000343618 0.000821364 0.001805313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975447 RMS 0.000502174 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 = 0.010202206 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79940 # 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 2.884687 -1.103140 -0.296616 2 6 0 1.637432 -1.560022 0.136658 3 6 0 0.624002 -0.638748 0.431569 4 6 0 0.873641 0.745354 0.311809 5 6 0 2.129313 1.193395 -0.107843 6 6 0 3.130583 0.268379 -0.419883 7 1 0 -1.041474 -0.763757 1.805020 8 1 0 3.667898 -1.819479 -0.542600 9 1 0 1.452257 -2.627730 0.235550 10 6 0 -0.749961 -1.066484 0.780848 11 6 0 -0.274708 1.685851 0.553046 12 1 0 2.324795 2.260470 -0.207374 13 1 0 4.102807 0.617411 -0.764000 14 1 0 -0.055978 2.734681 0.267383 15 8 0 -1.359782 1.344914 -0.316446 16 1 0 -0.626292 1.664492 1.602300 17 1 0 -0.900004 -2.159278 0.759100 18 16 0 -1.846083 -0.277925 -0.476798 19 8 0 -3.206082 -0.426825 0.028175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420043 1.400985 0.000000 4 C 2.798467 2.434916 1.411524 0.000000 5 C 2.424933 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420055 1.398416 7 H 4.466184 3.254844 2.162362 2.859155 4.188482 8 H 1.089527 2.156733 3.407115 3.887963 3.410817 9 H 2.158570 1.088149 2.163441 3.423201 3.895808 10 C 3.791166 2.521549 1.480787 2.477668 3.766570 11 C 4.299090 3.790166 2.495235 1.503807 2.541378 12 H 3.411058 3.897048 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887081 3.406060 2.158003 14 H 4.867697 4.618356 3.445193 2.196267 2.700343 15 O 4.899885 4.198482 2.903418 2.396321 3.498608 16 H 4.857226 4.203576 2.870324 2.181738 3.277176 17 H 4.068642 2.680508 2.177587 3.432605 4.600953 18 S 4.805583 3.762310 2.656434 3.010963 4.254960 19 O 6.136803 4.975494 3.857096 4.254244 5.577639 6 7 8 9 10 6 C 0.000000 7 H 4.839583 0.000000 8 H 2.159379 5.366941 0.000000 9 H 3.410837 3.486593 2.483515 0.000000 10 C 4.275773 1.107047 4.672900 2.754016 0.000000 11 C 3.814686 2.855863 5.388128 4.657273 2.802340 12 H 2.159370 4.952520 4.308397 4.985178 4.636737 13 H 1.088788 5.913638 2.485276 4.307604 5.363899 14 H 4.087683 3.946467 5.938325 5.570569 3.897964 15 O 4.618766 3.008061 5.944922 4.898384 2.718598 16 H 4.489150 2.471814 5.931165 4.961002 2.854524 17 H 4.850686 1.749698 4.761892 2.454931 1.103260 18 S 5.006884 2.467818 5.725793 4.111942 1.845259 19 O 6.390414 2.820679 7.036823 5.156269 2.647303 11 12 13 14 15 11 C 0.000000 12 H 2.768726 0.000000 13 H 4.694551 2.484109 0.000000 14 H 1.108824 2.473530 4.779338 0.000000 15 O 1.431656 3.798190 5.528964 1.993041 0.000000 16 H 1.106798 3.512695 5.390745 1.803488 2.078875 17 H 3.901086 5.555859 5.920976 4.990491 3.694260 18 S 2.717759 4.890017 6.022740 3.582468 1.701707 19 O 3.651280 6.153669 7.425485 4.469396 2.581985 16 17 18 19 16 H 0.000000 17 H 3.925191 0.000000 18 S 3.095727 2.441720 0.000000 19 O 3.675159 2.975506 1.458344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892274 0.7184137 0.5905039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5704202447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758255068782E-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=1.26D-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 0.000665549 0.000135411 0.000771176 2 6 0.000455510 0.000002545 -0.000189775 3 6 0.000113039 -0.000204567 -0.000796804 4 6 0.000038901 -0.000157845 -0.000561311 5 6 0.000182495 -0.000017372 0.000104903 6 6 0.000539945 0.000195526 0.000854115 7 1 0.000034622 -0.000112301 -0.000089328 8 1 0.000062555 0.000034346 0.000126963 9 1 0.000046205 -0.000000737 -0.000029160 10 6 0.000086070 -0.000474370 -0.001039496 11 6 0.000009183 -0.000185213 -0.000498800 12 1 0.000004286 0.000000166 0.000014070 13 1 0.000040791 0.000025046 0.000136256 14 1 -0.000000720 -0.000015288 -0.000043402 15 8 -0.000165009 -0.000146965 -0.000453184 16 1 0.000013104 -0.000016116 -0.000038514 17 1 0.000021431 -0.000015790 -0.000151813 18 16 -0.001888514 0.000246246 0.000113522 19 8 -0.000259445 0.000707278 0.001770582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888514 RMS 0.000472436 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 = 0.010801908 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06860 # 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 2.893230 -1.101249 -0.287193 2 6 0 1.642730 -1.560308 0.134231 3 6 0 0.625114 -0.641053 0.421599 4 6 0 0.873801 0.743379 0.305098 5 6 0 2.131599 1.193614 -0.106086 6 6 0 3.137504 0.270698 -0.409038 7 1 0 -1.037334 -0.779726 1.795599 8 1 0 3.680233 -1.816153 -0.525056 9 1 0 1.458635 -2.628406 0.230980 10 6 0 -0.748661 -1.072401 0.767458 11 6 0 -0.274667 1.683541 0.546663 12 1 0 2.325651 2.261050 -0.204610 13 1 0 4.112058 0.621586 -0.744524 14 1 0 -0.056005 2.732416 0.260949 15 8 0 -1.360900 1.343411 -0.321373 16 1 0 -0.624883 1.662023 1.596430 17 1 0 -0.896951 -2.165350 0.736224 18 16 0 -1.854821 -0.276679 -0.476492 19 8 0 -3.209106 -0.420319 0.045726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420437 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807282 2.431862 1.397798 0.000000 6 C 1.398841 2.425299 2.798812 2.420283 1.398355 7 H 4.459903 3.248414 2.161212 2.862495 4.189584 8 H 1.089514 2.156742 3.407458 3.887984 3.410645 9 H 2.158419 1.088156 2.163485 3.422932 3.895424 10 C 3.791634 2.521464 1.480857 2.478551 3.767466 11 C 4.299528 3.790656 2.495793 1.503741 2.540911 12 H 3.410868 3.896662 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887529 3.406295 2.158016 14 H 4.867796 4.618359 3.445290 2.196078 2.699674 15 O 4.906644 4.202494 2.904196 2.397164 3.502334 16 H 4.853950 4.202798 2.871738 2.181169 3.273555 17 H 4.067575 2.679263 2.176960 3.432512 4.600461 18 S 4.822836 3.775388 2.662596 3.016087 4.265034 19 O 6.149228 4.984749 3.858918 4.253422 5.581304 6 7 8 9 10 6 C 0.000000 7 H 4.836640 0.000000 8 H 2.159389 5.358644 0.000000 9 H 3.410723 3.477861 2.483313 0.000000 10 C 4.276720 1.107278 4.673207 2.753383 0.000000 11 C 3.814761 2.865167 5.388662 4.657991 2.805108 12 H 2.159259 4.955484 4.308267 4.984801 4.637694 13 H 1.088774 5.910342 2.485400 4.307518 5.364911 14 H 4.087473 3.956425 5.938582 5.570767 3.900379 15 O 4.625369 3.015621 5.952928 4.902061 2.719657 16 H 4.484779 2.484336 5.927262 4.961178 2.859998 17 H 4.850029 1.749839 4.760607 2.453259 1.103406 18 S 5.022697 2.466524 5.745361 4.124334 1.845041 19 O 6.400295 2.812085 7.052456 5.166989 2.645732 11 12 13 14 15 11 C 0.000000 12 H 2.767595 0.000000 13 H 4.694494 2.484069 0.000000 14 H 1.108867 2.472088 4.779051 0.000000 15 O 1.431460 3.800836 5.536548 1.992784 0.000000 16 H 1.106853 3.508308 5.385274 1.803572 2.078750 17 H 3.903477 5.555480 5.920287 4.992113 3.693936 18 S 2.717755 4.897993 6.040064 3.582487 1.700797 19 O 3.645284 6.155156 7.437036 4.464091 2.580962 16 17 18 19 16 H 0.000000 17 H 3.932272 0.000000 18 S 3.093270 2.440343 0.000000 19 O 3.663201 2.977916 1.458571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982652 0.7161255 0.5885017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4954135105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.760687120044E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580807 0.000128919 0.000682464 2 6 0.000402331 0.000008316 -0.000199086 3 6 0.000099955 -0.000177963 -0.000728107 4 6 0.000044095 -0.000136586 -0.000479447 5 6 0.000174075 -0.000007415 0.000157622 6 6 0.000484840 0.000184702 0.000805544 7 1 0.000030905 -0.000106052 -0.000087297 8 1 0.000054218 0.000030728 0.000110767 9 1 0.000040625 0.000000042 -0.000031226 10 6 0.000071897 -0.000436609 -0.000979080 11 6 -0.000001791 -0.000170454 -0.000471537 12 1 0.000005385 0.000000932 0.000021355 13 1 0.000035349 0.000022835 0.000127357 14 1 -0.000001157 -0.000013639 -0.000039588 15 8 -0.000079092 -0.000168094 -0.000546676 16 1 0.000005234 -0.000015454 -0.000037609 17 1 0.000019951 -0.000010789 -0.000143756 18 16 -0.001787303 0.000229530 0.000115276 19 8 -0.000180327 0.000637051 0.001723025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787303 RMS 0.000445352 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 = 0.011452519 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33782 # 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 2.901217 -1.099330 -0.278335 2 6 0 1.647675 -1.560514 0.131496 3 6 0 0.626157 -0.643208 0.411880 4 6 0 0.874015 0.741549 0.299009 5 6 0 2.133945 1.193937 -0.103558 6 6 0 3.144114 0.273063 -0.398116 7 1 0 -1.033478 -0.795738 1.786034 8 1 0 3.691676 -1.812834 -0.508762 9 1 0 1.464521 -2.629003 0.225764 10 6 0 -0.747443 -1.078210 0.754060 11 6 0 -0.274802 1.681273 0.540216 12 1 0 2.326763 2.261741 -0.200576 13 1 0 4.120895 0.625765 -0.725071 14 1 0 -0.056153 2.730223 0.254644 15 8 0 -1.361275 1.341611 -0.327474 16 1 0 -0.624564 1.659513 1.590169 17 1 0 -0.893953 -2.171228 0.713197 18 16 0 -1.863555 -0.275480 -0.476165 19 8 0 -3.211611 -0.413970 0.063904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806904 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420498 1.398290 7 H 4.453719 3.242061 2.160082 2.865837 4.190696 8 H 1.089501 2.156742 3.407787 3.888005 3.410482 9 H 2.158266 1.088164 2.163533 3.422672 3.895055 10 C 3.791966 2.521268 1.480909 2.479459 3.768363 11 C 4.299869 3.791062 2.496279 1.503676 2.540473 12 H 3.410695 3.896289 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887949 3.406520 2.158025 14 H 4.867810 4.618292 3.445331 2.195907 2.699076 15 O 4.912173 4.205564 2.904486 2.397723 3.505497 16 H 4.851149 4.202305 2.873185 2.180709 3.270297 17 H 4.066377 2.677914 2.176321 3.432424 4.599956 18 S 4.839516 3.788047 2.668804 3.021511 4.275281 19 O 6.160641 4.993174 3.860323 4.252391 5.584655 6 7 8 9 10 6 C 0.000000 7 H 4.833748 0.000000 8 H 2.159405 5.350482 0.000000 9 H 3.410607 3.469194 2.483119 0.000000 10 C 4.277577 1.107509 4.673347 2.752607 0.000000 11 C 3.814775 2.874585 5.389071 4.658606 2.807822 12 H 2.159149 4.958429 4.308147 4.984436 4.638679 13 H 1.088761 5.907105 2.485515 4.307427 5.365825 14 H 4.087229 3.966449 5.938719 5.570870 3.902750 15 O 4.630909 3.023678 5.959506 4.904791 2.720669 16 H 4.480899 2.496764 5.923904 4.961577 2.865188 17 H 4.849285 1.749977 4.759163 2.451439 1.103551 18 S 5.038228 2.465206 5.764123 4.136166 1.844867 19 O 6.409424 2.802810 7.066834 5.176754 2.643795 11 12 13 14 15 11 C 0.000000 12 H 2.766560 0.000000 13 H 4.694380 2.484033 0.000000 14 H 1.108897 2.470828 4.778736 0.000000 15 O 1.431322 3.803205 5.542988 1.992598 0.000000 16 H 1.106891 3.504251 5.380368 1.803645 2.078739 17 H 3.905770 5.555107 5.919501 4.993636 3.693430 18 S 2.717730 4.906343 6.057049 3.582602 1.699818 19 O 3.638923 6.156538 7.447763 4.458614 2.580500 16 17 18 19 16 H 0.000000 17 H 3.939064 0.000000 18 S 3.090151 2.438969 0.000000 19 O 3.649880 2.980113 1.458804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069577 0.7139661 0.5866240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272797088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.762970745207E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.000507065 0.000124067 0.000602000 2 6 0.000355808 0.000012566 -0.000209870 3 6 0.000087622 -0.000155735 -0.000666625 4 6 0.000045481 -0.000119042 -0.000409402 5 6 0.000162473 0.000001312 0.000201477 6 6 0.000435237 0.000175611 0.000762291 7 1 0.000027899 -0.000099998 -0.000084585 8 1 0.000047243 0.000027558 0.000096251 9 1 0.000035882 0.000000764 -0.000033424 10 6 0.000060363 -0.000404599 -0.000917535 11 6 -0.000013654 -0.000157803 -0.000448396 12 1 0.000005769 0.000001450 0.000027464 13 1 0.000030387 0.000020918 0.000119717 14 1 -0.000001791 -0.000012387 -0.000036630 15 8 -0.000012732 -0.000189144 -0.000618166 16 1 -0.000001287 -0.000014580 -0.000037132 17 1 0.000018718 -0.000006856 -0.000135350 18 16 -0.001681566 0.000200344 0.000122386 19 8 -0.000108917 0.000595556 0.001665532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681566 RMS 0.000420565 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 = 0.012132611 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60705 # 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 2.908669 -1.097374 -0.270059 2 6 0 1.652280 -1.560647 0.128430 3 6 0 0.627126 -0.645237 0.402415 4 6 0 0.874245 0.739843 0.293504 5 6 0 2.136298 1.194362 -0.100300 6 6 0 3.150406 0.275481 -0.387124 7 1 0 -1.029856 -0.811741 1.776411 8 1 0 3.702280 -1.809510 -0.493726 9 1 0 1.469950 -2.629531 0.219864 10 6 0 -0.746297 -1.083933 0.740750 11 6 0 -0.275129 1.679043 0.533697 12 1 0 2.328046 2.262541 -0.195339 13 1 0 4.129320 0.629969 -0.705618 14 1 0 -0.056450 2.728083 0.248400 15 8 0 -1.361007 1.339496 -0.334635 16 1 0 -0.625273 1.657008 1.583540 17 1 0 -0.890993 -2.176931 0.690193 18 16 0 -1.872213 -0.274394 -0.475792 19 8 0 -3.213590 -0.407589 0.082563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421175 1.401423 0.000000 4 C 2.798545 2.434100 1.411161 0.000000 5 C 2.424341 2.806540 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799649 2.420701 1.398222 7 H 4.447651 3.235823 2.158976 2.869151 4.191781 8 H 1.089488 2.156736 3.408104 3.888022 3.410327 9 H 2.158110 1.088171 2.163585 3.422421 3.894699 10 C 3.792188 2.520985 1.480951 2.480392 3.769264 11 C 4.300127 3.791404 2.496713 1.503612 2.540050 12 H 3.410533 3.895928 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888348 3.406733 2.158028 14 H 4.867735 4.618155 3.445327 2.195751 2.698524 15 O 4.916567 4.207749 2.904321 2.398018 3.508151 16 H 4.848834 4.202130 2.874698 2.180353 3.267359 17 H 4.065089 2.676494 2.175681 3.432346 4.599455 18 S 4.855558 3.800207 2.674970 3.027131 4.285603 19 O 6.171077 5.000834 3.861331 4.251057 5.587575 6 7 8 9 10 6 C 0.000000 7 H 4.830892 0.000000 8 H 2.159425 5.342488 0.000000 9 H 3.410493 3.460668 2.482931 0.000000 10 C 4.278364 1.107740 4.673354 2.751717 0.000000 11 C 3.814733 2.884087 5.389377 4.659142 2.810500 12 H 2.159043 4.961302 4.308034 4.984084 4.639692 13 H 1.088748 5.903905 2.485622 4.307331 5.366664 14 H 4.086939 3.976517 5.938733 5.570882 3.905094 15 O 4.635486 3.032160 5.964765 4.906624 2.721641 16 H 4.477486 2.509105 5.921106 4.962256 2.870140 17 H 4.848488 1.750114 4.757606 2.449511 1.103693 18 S 5.053407 2.463884 5.782030 4.147367 1.844725 19 O 6.417759 2.793055 7.080025 5.185694 2.641625 11 12 13 14 15 11 C 0.000000 12 H 2.765590 0.000000 13 H 4.694213 2.484002 0.000000 14 H 1.108918 2.469707 4.778379 0.000000 15 O 1.431232 3.805330 5.548400 1.992480 0.000000 16 H 1.106913 3.500453 5.375984 1.803707 2.078826 17 H 3.907981 5.554754 5.918658 4.995078 3.692755 18 S 2.717657 4.914964 6.073639 3.582780 1.698793 19 O 3.632094 6.157642 7.457619 4.452805 2.580392 16 17 18 19 16 H 0.000000 17 H 3.945601 0.000000 18 S 3.086426 2.437613 0.000000 19 O 3.635228 2.982322 1.459039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153111 0.7119391 0.5848752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3662952008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.765121700156E-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=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443235 0.000120312 0.000529893 2 6 0.000315552 0.000015755 -0.000220064 3 6 0.000076340 -0.000137033 -0.000611495 4 6 0.000044456 -0.000104558 -0.000349473 5 6 0.000149175 0.000008678 0.000236988 6 6 0.000390664 0.000167545 0.000722779 7 1 0.000025435 -0.000094212 -0.000081482 8 1 0.000041389 0.000024822 0.000083395 9 1 0.000031892 0.000001476 -0.000035442 10 6 0.000050781 -0.000376982 -0.000857207 11 6 -0.000025234 -0.000146982 -0.000428095 12 1 0.000005652 0.000001721 0.000032463 13 1 0.000025889 0.000019212 0.000112943 14 1 -0.000002504 -0.000011434 -0.000034289 15 8 0.000038448 -0.000208962 -0.000670490 16 1 -0.000006588 -0.000013612 -0.000036940 17 1 0.000017647 -0.000003750 -0.000126991 18 16 -0.001576638 0.000166188 0.000132414 19 8 -0.000045593 0.000571816 0.001601092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601092 RMS 0.000397807 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 = 0.012825864 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87629 # 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 2.915617 -1.095380 -0.262357 2 6 0 1.656565 -1.560714 0.125030 3 6 0 0.628018 -0.647157 0.393205 4 6 0 0.874465 0.738245 0.288541 5 6 0 2.138620 1.194882 -0.096368 6 6 0 3.156379 0.277956 -0.376075 7 1 0 -1.026427 -0.827699 1.766788 8 1 0 3.712107 -1.806173 -0.479919 9 1 0 1.474964 -2.629996 0.213285 10 6 0 -0.745215 -1.089586 0.727591 11 6 0 -0.275656 1.676846 0.527103 12 1 0 2.329432 2.263445 -0.188981 13 1 0 4.137337 0.634206 -0.686164 14 1 0 -0.056908 2.725981 0.242165 15 8 0 -1.360185 1.337056 -0.342738 16 1 0 -0.626926 1.654546 1.576572 17 1 0 -0.888059 -2.182474 0.667323 18 16 0 -1.880748 -0.273455 -0.475354 19 8 0 -3.215049 -0.401050 0.101575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421522 1.401575 0.000000 4 C 2.798566 2.433851 1.411039 0.000000 5 C 2.424166 2.806190 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420892 1.398150 7 H 4.441710 3.229726 2.157896 2.872417 4.192816 8 H 1.089475 2.156725 3.408411 3.888034 3.410177 9 H 2.157953 1.088178 2.163640 3.422179 3.894357 10 C 3.792324 2.520633 1.480988 2.481348 3.770173 11 C 4.300315 3.791693 2.497108 1.503549 2.539632 12 H 3.410382 3.895581 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888733 3.406935 2.158028 14 H 4.867571 4.617950 3.445286 2.195609 2.698001 15 O 4.919928 4.209117 2.903734 2.398072 3.510349 16 H 4.846995 4.202285 2.876296 2.180092 3.264699 17 H 4.063745 2.675029 2.175046 3.432282 4.598971 18 S 4.870939 3.811834 2.681037 3.032865 4.295924 19 O 6.180583 5.007793 3.861966 4.249361 5.589986 6 7 8 9 10 6 C 0.000000 7 H 4.828064 0.000000 8 H 2.159447 5.334680 0.000000 9 H 3.410379 3.452333 2.482745 0.000000 10 C 4.279099 1.107970 4.673253 2.750740 0.000000 11 C 3.814642 2.893651 5.389598 4.659618 2.813152 12 H 2.158938 4.964070 4.307926 4.983744 4.640730 13 H 1.088736 5.900728 2.485721 4.307232 5.367445 14 H 4.086595 3.986613 5.938627 5.570812 3.907423 15 O 4.639198 3.040996 5.968824 4.907620 2.722569 16 H 4.474509 2.521373 5.918863 4.963244 2.874895 17 H 4.847667 1.750253 4.755974 2.447510 1.103830 18 S 5.068191 2.462570 5.799075 4.157922 1.844608 19 O 6.425286 2.782989 7.092108 5.193929 2.639329 11 12 13 14 15 11 C 0.000000 12 H 2.764663 0.000000 13 H 4.693998 2.483974 0.000000 14 H 1.108929 2.468693 4.777970 0.000000 15 O 1.431183 3.807245 5.552899 1.992425 0.000000 16 H 1.106921 3.496854 5.372082 1.803757 2.078996 17 H 3.910121 5.554431 5.917788 4.996448 3.691912 18 S 2.717520 4.923768 6.089798 3.582994 1.697739 19 O 3.624742 6.158346 7.466583 4.446565 2.580493 16 17 18 19 16 H 0.000000 17 H 3.951916 0.000000 18 S 3.082152 2.436287 0.000000 19 O 3.619320 2.984698 1.459276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233319 0.7100433 0.5832551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3124215752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -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) = -0.767152955434E-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=4.76D-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 0.000388184 0.000117215 0.000466032 2 6 0.000280875 0.000018160 -0.000228385 3 6 0.000066196 -0.000121253 -0.000562073 4 6 0.000041873 -0.000092528 -0.000298399 5 6 0.000135085 0.000014593 0.000264741 6 6 0.000350620 0.000159930 0.000686018 7 1 0.000023385 -0.000088760 -0.000078221 8 1 0.000036451 0.000022486 0.000072135 9 1 0.000028557 0.000002191 -0.000037088 10 6 0.000042718 -0.000352814 -0.000799562 11 6 -0.000035823 -0.000137607 -0.000409825 12 1 0.000005194 0.000001765 0.000036409 13 1 0.000021825 0.000017645 0.000106789 14 1 -0.000003215 -0.000010704 -0.000032407 15 8 0.000077274 -0.000226518 -0.000705945 16 1 -0.000010786 -0.000012602 -0.000036911 17 1 0.000016679 -0.000001258 -0.000118935 18 16 -0.001475093 0.000131901 0.000143381 19 8 0.000010000 0.000558157 0.001532245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532245 RMS 0.000376789 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 = 0.013527380 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14554 # 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 2.922098 -1.093348 -0.255205 2 6 0 1.660558 -1.560721 0.121313 3 6 0 0.628836 -0.648987 0.384242 4 6 0 0.874654 0.736737 0.284074 5 6 0 2.140878 1.195486 -0.091824 6 6 0 3.162040 0.280483 -0.364986 7 1 0 -1.023159 -0.843593 1.757202 8 1 0 3.721224 -1.802821 -0.467279 9 1 0 1.479612 -2.630404 0.206063 10 6 0 -0.744189 -1.095181 0.714618 11 6 0 -0.276378 1.674678 0.520432 12 1 0 2.330862 2.264441 -0.181604 13 1 0 4.144953 0.638479 -0.666715 14 1 0 -0.057531 2.723904 0.235893 15 8 0 -1.358895 1.334297 -0.351657 16 1 0 -0.629428 1.652155 1.569296 17 1 0 -0.885145 -2.187870 0.644655 18 16 0 -1.889131 -0.272679 -0.474842 19 8 0 -3.215995 -0.394278 0.120832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421859 1.401728 0.000000 4 C 2.798582 2.433608 1.410918 0.000000 5 C 2.423996 2.805853 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800425 2.421070 1.398077 7 H 4.435901 3.223778 2.156844 2.875628 4.193789 8 H 1.089463 2.156710 3.408708 3.888039 3.410030 9 H 2.157795 1.088185 2.163697 3.421944 3.894027 10 C 3.792391 2.520228 1.481025 2.482326 3.771090 11 C 4.300445 3.791942 2.497474 1.503487 2.539214 12 H 3.410238 3.895245 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889107 3.407126 2.158025 14 H 4.867318 4.617680 3.445214 2.195478 2.697492 15 O 4.922365 4.209743 2.902764 2.397911 3.512150 16 H 4.845609 4.202769 2.877991 2.179919 3.262278 17 H 4.062368 2.673539 2.174423 3.432235 4.598512 18 S 4.885660 3.822924 2.686967 3.038648 4.306180 19 O 6.189208 5.014117 3.862252 4.247264 5.591839 6 7 8 9 10 6 C 0.000000 7 H 4.825258 0.000000 8 H 2.159469 5.327064 0.000000 9 H 3.410267 3.444211 2.482561 0.000000 10 C 4.279792 1.108197 4.673067 2.749697 0.000000 11 C 3.814506 2.903268 5.389749 4.660049 2.815790 12 H 2.158836 4.966719 4.307823 4.983415 4.641790 13 H 1.088724 5.897566 2.485813 4.307131 5.368181 14 H 4.086196 3.996730 5.938407 5.570666 3.909743 15 O 4.642150 3.050116 5.971809 4.907855 2.723449 16 H 4.471930 2.533593 5.917151 4.964551 2.879497 17 H 4.846839 1.750397 4.754293 2.445460 1.103962 18 S 5.082557 2.461274 5.815280 4.167845 1.844510 19 O 6.432002 2.772746 7.103160 5.201563 2.636982 11 12 13 14 15 11 C 0.000000 12 H 2.763761 0.000000 13 H 4.693739 2.483950 0.000000 14 H 1.108933 2.467758 4.777506 0.000000 15 O 1.431168 3.808989 5.556597 1.992429 0.000000 16 H 1.106918 3.493402 5.368612 1.803794 2.079235 17 H 3.912199 5.554141 5.916910 4.997755 3.690899 18 S 2.717304 4.932678 6.105505 3.583213 1.696673 19 O 3.616850 6.158562 7.474649 4.439842 2.580705 16 17 18 19 16 H 0.000000 17 H 3.958048 0.000000 18 S 3.077392 2.434998 0.000000 19 O 3.602259 2.987344 1.459514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310260 0.7082743 0.5817606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654070010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.769074999006E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000340783 0.000114405 0.000410121 2 6 0.000251083 0.000019964 -0.000234177 3 6 0.000057178 -0.000107899 -0.000517720 4 6 0.000038296 -0.000082502 -0.000255194 5 6 0.000120804 0.000019038 0.000285313 6 6 0.000314611 0.000152421 0.000651374 7 1 0.000021661 -0.000083673 -0.000074978 8 1 0.000032253 0.000020506 0.000062386 9 1 0.000025768 0.000002905 -0.000038264 10 6 0.000035828 -0.000331406 -0.000745469 11 6 -0.000045021 -0.000129307 -0.000393053 12 1 0.000004505 0.000001609 0.000039364 13 1 0.000018157 0.000016175 0.000101096 14 1 -0.000003866 -0.000010135 -0.000030885 15 8 0.000105717 -0.000241076 -0.000726512 16 1 -0.000013992 -0.000011572 -0.000036941 17 1 0.000015785 0.000000799 -0.000111334 18 16 -0.001378462 0.000100307 0.000154243 19 8 0.000058910 0.000549443 0.001460631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460631 RMS 0.000357213 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 = 0.014250883 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41480 # 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 2.928154 -1.091280 -0.248564 2 6 0 1.664288 -1.560674 0.117306 3 6 0 0.629580 -0.650740 0.375512 4 6 0 0.874798 0.735303 0.280049 5 6 0 2.143050 1.196160 -0.086735 6 6 0 3.167397 0.283055 -0.353868 7 1 0 -1.020025 -0.859422 1.747669 8 1 0 3.729706 -1.799453 -0.455715 9 1 0 1.483943 -2.630760 0.198256 10 6 0 -0.743215 -1.100732 0.701846 11 6 0 -0.277284 1.672537 0.513684 12 1 0 2.332289 2.265513 -0.173317 13 1 0 4.152181 0.642782 -0.647281 14 1 0 -0.058314 2.721843 0.229547 15 8 0 -1.357219 1.331235 -0.361267 16 1 0 -0.632674 1.649864 1.561741 17 1 0 -0.882250 -2.193132 0.622213 18 16 0 -1.897345 -0.272064 -0.474251 19 8 0 -3.216439 -0.387231 0.140245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422188 1.401882 0.000000 4 C 2.798591 2.433370 1.410801 0.000000 5 C 2.423831 2.805526 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421237 1.398001 7 H 4.430217 3.217978 2.155820 2.878786 4.194699 8 H 1.089452 2.156691 3.408997 3.888038 3.409885 9 H 2.157635 1.088191 2.163755 3.421714 3.893707 10 C 3.792403 2.519783 1.481065 2.483325 3.772015 11 C 4.300528 3.792159 2.497820 1.503424 2.538790 12 H 3.410099 3.894919 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889476 3.407307 2.158019 14 H 4.866979 4.617349 3.445115 2.195356 2.696988 15 O 4.923993 4.209713 2.901454 2.397566 3.513616 16 H 4.844643 4.203568 2.879792 2.179822 3.260055 17 H 4.060974 2.672038 2.173813 3.432204 4.598080 18 S 4.899744 3.833495 2.692738 3.044426 4.316322 19 O 6.197007 5.019860 3.862208 4.244744 5.593101 6 7 8 9 10 6 C 0.000000 7 H 4.822470 0.000000 8 H 2.159492 5.319634 0.000000 9 H 3.410157 3.436303 2.482377 0.000000 10 C 4.280454 1.108422 4.672813 2.748604 0.000000 11 C 3.814332 2.912937 5.389844 4.660448 2.818425 12 H 2.158737 4.969247 4.307722 4.983096 4.642870 13 H 1.088712 5.894414 2.485899 4.307029 5.368882 14 H 4.085740 4.006875 5.938080 5.570448 3.912063 15 O 4.644447 3.059459 5.973854 4.907410 2.724275 16 H 4.469705 2.545806 5.915934 4.966176 2.883994 17 H 4.846016 1.750547 4.752583 2.443384 1.104087 18 S 5.096494 2.460001 5.830691 4.177178 1.844426 19 O 6.437919 2.762429 7.113260 5.208684 2.634638 11 12 13 14 15 11 C 0.000000 12 H 2.762872 0.000000 13 H 4.693442 2.483930 0.000000 14 H 1.108930 2.466884 4.776985 0.000000 15 O 1.431183 3.810599 5.559610 1.992488 0.000000 16 H 1.106905 3.490050 5.365522 1.803821 2.079531 17 H 3.914225 5.553885 5.916038 4.999003 3.689714 18 S 2.716999 4.941625 6.120755 3.583413 1.695603 19 O 3.608426 6.158227 7.481824 4.432615 2.580957 16 17 18 19 16 H 0.000000 17 H 3.964041 0.000000 18 S 3.072208 2.433752 0.000000 19 O 3.584167 2.990320 1.459753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383994 0.7066259 0.5803862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248622555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.770896028430E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000299944 0.000111558 0.000361678 2 6 0.000225546 0.000021307 -0.000237170 3 6 0.000049232 -0.000096527 -0.000477860 4 6 0.000034137 -0.000074162 -0.000218977 5 6 0.000106751 0.000022057 0.000299260 6 6 0.000282160 0.000144865 0.000618425 7 1 0.000020191 -0.000078954 -0.000071878 8 1 0.000028649 0.000018830 0.000054040 9 1 0.000023434 0.000003597 -0.000038939 10 6 0.000029854 -0.000312220 -0.000695273 11 6 -0.000052617 -0.000121759 -0.000377403 12 1 0.000003673 0.000001287 0.000041411 13 1 0.000014849 0.000014775 0.000095765 14 1 -0.000004422 -0.000009669 -0.000029645 15 8 0.000125298 -0.000252138 -0.000733980 16 1 -0.000016308 -0.000010528 -0.000036927 17 1 0.000014944 0.000002568 -0.000104253 18 16 -0.001287003 0.000072821 0.000164236 19 8 0.000101688 0.000542293 0.001387492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387492 RMS 0.000338758 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015003792 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68407 # 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 2.933827 -1.089181 -0.242381 2 6 0 1.667786 -1.560579 0.113044 3 6 0 0.630253 -0.652429 0.366997 4 6 0 0.874883 0.733929 0.276408 5 6 0 2.145116 1.196890 -0.081172 6 6 0 3.172464 0.285663 -0.342732 7 1 0 -1.017004 -0.875199 1.738193 8 1 0 3.737623 -1.796070 -0.445117 9 1 0 1.488006 -2.631066 0.189932 10 6 0 -0.742288 -1.106252 0.689269 11 6 0 -0.278360 1.670424 0.506856 12 1 0 2.333672 2.266644 -0.164237 13 1 0 4.159037 0.647106 -0.627867 14 1 0 -0.059246 2.719790 0.223087 15 8 0 -1.355236 1.327893 -0.371443 16 1 0 -0.636554 1.647697 1.553936 17 1 0 -0.879371 -2.198272 0.599987 18 16 0 -1.905380 -0.271600 -0.473578 19 8 0 -3.216393 -0.379897 0.159744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422509 1.402036 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805209 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801173 2.421395 1.397924 7 H 4.424650 3.212312 2.154822 2.881900 4.195551 8 H 1.089441 2.156670 3.409280 3.888030 3.409742 9 H 2.157476 1.088198 2.163815 3.421489 3.893396 10 C 3.792372 2.519307 1.481109 2.484344 3.772949 11 C 4.300572 3.792354 2.498156 1.503362 2.538355 12 H 3.409964 3.894602 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889841 3.407480 2.158012 14 H 4.866560 4.616959 3.444994 2.195241 2.696481 15 O 4.924933 4.209116 2.899851 2.397068 3.514810 16 H 4.844056 4.204663 2.881702 2.179792 3.257990 17 H 4.059574 2.670538 2.173218 3.432188 4.597676 18 S 4.913229 3.843580 2.698339 3.050153 4.326311 19 O 6.204030 5.025077 3.861853 4.241787 5.593754 6 7 8 9 10 6 C 0.000000 7 H 4.819698 0.000000 8 H 2.159514 5.312374 0.000000 9 H 3.410049 3.428593 2.482193 0.000000 10 C 4.281091 1.108645 4.672503 2.747473 0.000000 11 C 3.814125 2.922667 5.389893 4.660826 2.821069 12 H 2.158639 4.971664 4.307624 4.982785 4.643967 13 H 1.088701 5.891269 2.485980 4.306926 5.369553 14 H 4.085227 4.017063 5.937651 5.570166 3.914392 15 O 4.646196 3.068970 5.975097 4.906375 2.725045 16 H 4.467785 2.558065 5.915164 4.968105 2.888436 17 H 4.845206 1.750707 4.750857 2.441296 1.104206 18 S 5.110006 2.458755 5.845366 4.185976 1.844353 19 O 6.443054 2.752115 7.122481 5.215366 2.632334 11 12 13 14 15 11 C 0.000000 12 H 2.761983 0.000000 13 H 4.693108 2.483912 0.000000 14 H 1.108921 2.466052 4.776406 0.000000 15 O 1.431223 3.812116 5.562053 1.992595 0.000000 16 H 1.106885 3.486754 5.362755 1.803837 2.079870 17 H 3.916209 5.553662 5.915180 5.000199 3.688355 18 S 2.716598 4.950549 6.135551 3.583569 1.694540 19 O 3.599492 6.157301 7.488126 4.424890 2.581203 16 17 18 19 16 H 0.000000 17 H 3.969944 0.000000 18 S 3.066665 2.432551 0.000000 19 O 3.565175 2.993656 1.459993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454589 0.7050907 0.5791247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903029331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772622173395E-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 0.000264725 0.000108532 0.000320095 2 6 0.000203605 0.000022283 -0.000237337 3 6 0.000042277 -0.000086854 -0.000441970 4 6 0.000029741 -0.000067143 -0.000188951 5 6 0.000093131 0.000023761 0.000307234 6 6 0.000252888 0.000137121 0.000586821 7 1 0.000018934 -0.000074588 -0.000069008 8 1 0.000025523 0.000017407 0.000046970 9 1 0.000021476 0.000004256 -0.000039113 10 6 0.000024627 -0.000294819 -0.000648948 11 6 -0.000058504 -0.000114716 -0.000362541 12 1 0.000002760 0.000000838 0.000042623 13 1 0.000011849 0.000013423 0.000090719 14 1 -0.000004860 -0.000009270 -0.000028626 15 8 0.000137265 -0.000259500 -0.000730064 16 1 -0.000017839 -0.000009474 -0.000036791 17 1 0.000014146 0.000004172 -0.000097695 18 16 -0.001200792 0.000049986 0.000173091 19 8 0.000139048 0.000534587 0.001313491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313491 RMS 0.000321138 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 = 0.015813792 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95335 # 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 2.939160 -1.087055 -0.236600 2 6 0 1.671082 -1.560441 0.108563 3 6 0 0.630859 -0.654067 0.358672 4 6 0 0.874901 0.732602 0.273091 5 6 0 2.147064 1.197661 -0.075205 6 6 0 3.177257 0.288296 -0.331584 7 1 0 -1.014073 -0.890949 1.728762 8 1 0 3.745049 -1.792673 -0.435361 9 1 0 1.491847 -2.631325 0.181166 10 6 0 -0.741404 -1.111751 0.676867 11 6 0 -0.279587 1.668339 0.499946 12 1 0 2.334980 2.267817 -0.154476 13 1 0 4.165541 0.651441 -0.608471 14 1 0 -0.060312 2.717740 0.216480 15 8 0 -1.353021 1.324298 -0.382068 16 1 0 -0.640959 1.645676 1.545908 17 1 0 -0.876507 -2.203302 0.577945 18 16 0 -1.913237 -0.271270 -0.472825 19 8 0 -3.215867 -0.372279 0.179276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422825 1.402188 0.000000 4 C 2.798589 2.432904 1.410579 0.000000 5 C 2.423508 2.804899 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801544 2.421546 1.397846 7 H 4.419181 3.206762 2.153848 2.884982 4.196353 8 H 1.089431 2.156646 3.409558 3.888016 3.409599 9 H 2.157316 1.088204 2.163875 3.421268 3.893093 10 C 3.792306 2.518806 1.481158 2.485381 3.773891 11 C 4.300585 3.792534 2.498488 1.503300 2.537907 12 H 3.409831 3.894293 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890204 3.407645 2.158003 14 H 4.866063 4.616514 3.444854 2.195131 2.695965 15 O 4.925302 4.208044 2.898000 2.396450 3.515793 16 H 4.843800 4.206029 2.883725 2.179816 3.256040 17 H 4.058178 2.669045 2.172639 3.432186 4.597297 18 S 4.926162 3.853222 2.703766 3.055792 4.336117 19 O 6.210331 5.029811 3.861203 4.238389 5.593792 6 7 8 9 10 6 C 0.000000 7 H 4.816939 0.000000 8 H 2.159535 5.305259 0.000000 9 H 3.409943 3.421052 2.482008 0.000000 10 C 4.281707 1.108866 4.672148 2.746313 0.000000 11 C 3.813887 2.932476 5.389907 4.661192 2.823735 12 H 2.158542 4.973987 4.307526 4.982482 4.645078 13 H 1.088689 5.888126 2.486056 4.306822 5.370200 14 H 4.084657 4.027318 5.937128 5.569824 3.916739 15 O 4.647502 3.078604 5.975673 4.904840 2.725757 16 H 4.466120 2.570431 5.914789 4.970323 2.892875 17 H 4.844410 1.750878 4.749125 2.439208 1.104319 18 S 5.123104 2.457536 5.859375 4.194301 1.844287 19 O 6.447432 2.741864 7.130894 5.221672 2.630092 11 12 13 14 15 11 C 0.000000 12 H 2.761087 0.000000 13 H 4.692742 2.483896 0.000000 14 H 1.108908 2.465250 4.775768 0.000000 15 O 1.431284 3.813578 5.564038 1.992746 0.000000 16 H 1.106860 3.483472 5.360251 1.803844 2.080242 17 H 3.918163 5.553467 5.914337 5.001348 3.686821 18 S 2.716096 4.959401 6.149905 3.583664 1.693492 19 O 3.590082 6.155761 7.493579 4.416687 2.581409 16 17 18 19 16 H 0.000000 17 H 3.975809 0.000000 18 S 3.060826 2.431394 0.000000 19 O 3.545416 2.997363 1.460234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522116 0.7036606 0.5779680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611909850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.774257788220E-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=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234235 0.000105174 0.000284685 2 6 0.000184743 0.000022958 -0.000234821 3 6 0.000036210 -0.000078558 -0.000409521 4 6 0.000025353 -0.000061204 -0.000164339 5 6 0.000080126 0.000024287 0.000309863 6 6 0.000226421 0.000129194 0.000556281 7 1 0.000017855 -0.000070545 -0.000066420 8 1 0.000022783 0.000016180 0.000041036 9 1 0.000019826 0.000004863 -0.000038816 10 6 0.000020007 -0.000278821 -0.000606241 11 6 -0.000062676 -0.000107992 -0.000348175 12 1 0.000001811 0.000000301 0.000043085 13 1 0.000009113 0.000012105 0.000085902 14 1 -0.000005169 -0.000008907 -0.000027767 15 8 0.000142746 -0.000263143 -0.000716414 16 1 -0.000018687 -0.000008417 -0.000036467 17 1 0.000013382 0.000005707 -0.000091628 18 16 -0.001119574 0.000031786 0.000180718 19 8 0.000171495 0.000525031 0.001239038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239038 RMS 0.000304105 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 = 0.016706337 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22263 # 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 2.944195 -1.084908 -0.231157 2 6 0 1.674205 -1.560267 0.103899 3 6 0 0.631403 -0.655665 0.350510 4 6 0 0.874845 0.731310 0.270038 5 6 0 2.148885 1.198460 -0.068900 6 6 0 3.181795 0.290944 -0.320424 7 1 0 -1.011216 -0.906703 1.719357 8 1 0 3.752051 -1.789265 -0.426319 9 1 0 1.495508 -2.631540 0.172030 10 6 0 -0.740558 -1.117245 0.664612 11 6 0 -0.280947 1.666285 0.492947 12 1 0 2.336187 2.269015 -0.144145 13 1 0 4.171713 0.655776 -0.589087 14 1 0 -0.061494 2.715687 0.209691 15 8 0 -1.350643 1.320481 -0.393034 16 1 0 -0.645782 1.643819 1.537681 17 1 0 -0.873658 -2.208231 0.556037 18 16 0 -1.920921 -0.271053 -0.471992 19 8 0 -3.214873 -0.364391 0.198802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801913 2.421691 1.397767 7 H 4.413789 3.201302 2.152896 2.888051 4.197119 8 H 1.089422 2.156622 3.409832 3.887998 3.409456 9 H 2.157156 1.088210 2.163935 3.421051 3.892794 10 C 3.792210 2.518283 1.481214 2.486437 3.774839 11 C 4.300573 3.792706 2.498824 1.503237 2.537443 12 H 3.409698 3.893988 3.421216 2.161390 1.089418 13 H 2.159837 3.410076 3.890567 3.407806 2.157993 14 H 4.865494 4.616018 3.444698 2.195022 2.695434 15 O 4.925215 4.206586 2.895949 2.395743 3.516625 16 H 4.843828 4.207640 2.885863 2.179885 3.254168 17 H 4.056788 2.667563 2.172076 3.432194 4.596939 18 S 4.938594 3.862468 2.709021 3.061314 4.345719 19 O 6.215958 5.034105 3.860272 4.234552 5.593216 6 7 8 9 10 6 C 0.000000 7 H 4.814188 0.000000 8 H 2.159555 5.298260 0.000000 9 H 3.409837 3.413642 2.481821 0.000000 10 C 4.282306 1.109085 4.671754 2.745127 0.000000 11 C 3.813623 2.942387 5.389894 4.661554 2.826437 12 H 2.158446 4.976237 4.307427 4.982183 4.646203 13 H 1.088678 5.884981 2.486129 4.306718 5.370826 14 H 4.084032 4.037669 5.936516 5.569426 3.919113 15 O 4.648464 3.088326 5.975711 4.902892 2.726413 16 H 4.464658 2.582966 5.914753 4.972808 2.897362 17 H 4.843630 1.751060 4.747393 2.437129 1.104425 18 S 5.135808 2.456344 5.872791 4.202220 1.844225 19 O 6.451079 2.731720 7.138563 5.227655 2.627927 11 12 13 14 15 11 C 0.000000 12 H 2.760174 0.000000 13 H 4.692345 2.483881 0.000000 14 H 1.108891 2.464465 4.775072 0.000000 15 O 1.431361 3.815020 5.565670 1.992933 0.000000 16 H 1.106832 3.480165 5.357949 1.803843 2.080634 17 H 3.920097 5.553295 5.913511 5.002453 3.685114 18 S 2.715493 4.968138 6.163839 3.583682 1.692464 19 O 3.580236 6.153593 7.498211 4.408038 2.581554 16 17 18 19 16 H 0.000000 17 H 3.981689 0.000000 18 S 3.054751 2.430280 0.000000 19 O 3.525016 3.001442 1.460476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586651 0.7023275 0.5769076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369657123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.775805788710E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207700 0.000101421 0.000254708 2 6 0.000168466 0.000023382 -0.000229844 3 6 0.000030935 -0.000071389 -0.000380010 4 6 0.000021178 -0.000056108 -0.000144380 5 6 0.000067830 0.000023802 0.000307786 6 6 0.000202431 0.000121086 0.000526552 7 1 0.000016928 -0.000066778 -0.000064139 8 1 0.000020353 0.000015100 0.000036097 9 1 0.000018426 0.000005410 -0.000038086 10 6 0.000015880 -0.000263903 -0.000566775 11 6 -0.000065197 -0.000101460 -0.000334034 12 1 0.000000860 -0.000000289 0.000042879 13 1 0.000006599 0.000010812 0.000081265 14 1 -0.000005346 -0.000008560 -0.000027012 15 8 0.000142794 -0.000263206 -0.000694613 16 1 -0.000018955 -0.000007362 -0.000035915 17 1 0.000012646 0.000007247 -0.000085994 18 16 -0.001042961 0.000017907 0.000187133 19 8 0.000199432 0.000512887 0.001164382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164382 RMS 0.000287465 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 = 0.017708860 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49192 # 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 2.948970 -1.082747 -0.225991 2 6 0 1.677183 -1.560061 0.099090 3 6 0 0.631890 -0.657231 0.342481 4 6 0 0.874710 0.730041 0.267192 5 6 0 2.150571 1.199271 -0.062319 6 6 0 3.186094 0.293596 -0.309251 7 1 0 -1.008415 -0.922500 1.709953 8 1 0 3.758694 -1.785849 -0.417862 9 1 0 1.499028 -2.631715 0.162595 10 6 0 -0.739747 -1.122742 0.652469 11 6 0 -0.282421 1.664263 0.485856 12 1 0 2.337275 2.270220 -0.133348 13 1 0 4.177574 0.660101 -0.569706 14 1 0 -0.062772 2.713629 0.202692 15 8 0 -1.348167 1.316476 -0.404246 16 1 0 -0.650923 1.642145 1.529276 17 1 0 -0.870822 -2.213068 0.534200 18 16 0 -1.928440 -0.270930 -0.471081 19 8 0 -3.213423 -0.356257 0.218294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802282 2.421832 1.397687 7 H 4.408452 3.195904 2.151963 2.891126 4.197863 8 H 1.089413 2.156596 3.410103 3.887977 3.409313 9 H 2.156997 1.088216 2.163995 3.420836 3.892499 10 C 3.792088 2.517743 1.481277 2.487512 3.775793 11 C 4.300544 3.792875 2.499170 1.503175 2.536960 12 H 3.409566 3.893687 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890929 3.407962 2.157982 14 H 4.864856 4.615474 3.444530 2.194915 2.694884 15 O 4.924778 4.204825 2.893742 2.394977 3.517360 16 H 4.844092 4.209470 2.888117 2.179987 3.252335 17 H 4.055407 2.666096 2.171527 3.432210 4.596598 18 S 4.950580 3.871365 2.714111 3.066698 4.355102 19 O 6.220954 5.037994 3.859073 4.230280 5.592035 6 7 8 9 10 6 C 0.000000 7 H 4.811442 0.000000 8 H 2.159574 5.291341 0.000000 9 H 3.409732 3.406318 2.481634 0.000000 10 C 4.282890 1.109303 4.671327 2.743919 0.000000 11 C 3.813334 2.952426 5.389860 4.661918 2.829188 12 H 2.158351 4.978439 4.307328 4.981887 4.647340 13 H 1.088667 5.881832 2.486200 4.306614 5.371433 14 H 4.083353 4.048148 5.935822 5.568979 3.921522 15 O 4.649175 3.098110 5.975335 4.900616 2.727014 16 H 4.463347 2.595737 5.914999 4.975539 2.901945 17 H 4.842864 1.751255 4.745667 2.435065 1.104526 18 S 5.148138 2.455178 5.885686 4.209796 1.844163 19 O 6.454024 2.721717 7.145547 5.233355 2.625849 11 12 13 14 15 11 C 0.000000 12 H 2.759240 0.000000 13 H 4.691919 2.483866 0.000000 14 H 1.108871 2.463688 4.774318 0.000000 15 O 1.431451 3.816477 5.567048 1.993151 0.000000 16 H 1.106801 3.476798 5.355793 1.803836 2.081038 17 H 3.922021 5.553141 5.912699 5.003517 3.683235 18 S 2.714789 4.976728 6.177374 3.583612 1.691461 19 O 3.569995 6.150795 7.502051 4.398982 2.581622 16 17 18 19 16 H 0.000000 17 H 3.987631 0.000000 18 S 3.048497 2.429207 0.000000 19 O 3.504097 3.005882 1.460719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648261 0.7010830 0.5759349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170700921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.777267995722E-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=9.31D-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=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184437 0.000097236 0.000229417 2 6 0.000154345 0.000023594 -0.000222674 3 6 0.000026357 -0.000065127 -0.000352954 4 6 0.000017370 -0.000051659 -0.000128340 5 6 0.000056299 0.000022479 0.000301631 6 6 0.000180624 0.000112835 0.000497408 7 1 0.000016130 -0.000063240 -0.000062170 8 1 0.000018174 0.000014124 0.000032009 9 1 0.000017227 0.000005888 -0.000036975 10 6 0.000012150 -0.000249776 -0.000530102 11 6 -0.000066184 -0.000095032 -0.000319883 12 1 -0.000000066 -0.000000903 0.000042092 13 1 0.000004272 0.000009538 0.000076763 14 1 -0.000005399 -0.000008215 -0.000026309 15 8 0.000138410 -0.000259922 -0.000666155 16 1 -0.000018742 -0.000006324 -0.000035114 17 1 0.000011935 0.000008848 -0.000080724 18 16 -0.000970508 0.000007874 0.000192383 19 8 0.000223168 0.000497781 0.001089696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089696 RMS 0.000271076 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 = 0.018851373 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76122 # 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 2.953523 -1.080575 -0.221040 2 6 0 1.680041 -1.559828 0.094167 3 6 0 0.632323 -0.658773 0.334558 4 6 0 0.874493 0.728788 0.264499 5 6 0 2.152121 1.200085 -0.055519 6 6 0 3.190172 0.296242 -0.298061 7 1 0 -1.005654 -0.938379 1.700521 8 1 0 3.765033 -1.782428 -0.409866 9 1 0 1.502442 -2.631851 0.152928 10 6 0 -0.738967 -1.128256 0.640400 11 6 0 -0.283989 1.662276 0.478665 12 1 0 2.338227 2.271419 -0.122180 13 1 0 4.183146 0.664404 -0.550312 14 1 0 -0.064127 2.711563 0.195458 15 8 0 -1.345649 1.312314 -0.415619 16 1 0 -0.656292 1.640667 1.520715 17 1 0 -0.867997 -2.217819 0.512367 18 16 0 -1.935804 -0.270878 -0.470092 19 8 0 -3.211527 -0.347902 0.237731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802651 2.421970 1.397607 7 H 4.403146 3.190537 2.151047 2.894228 4.198600 8 H 1.089404 2.156569 3.410372 3.887955 3.409168 9 H 2.156837 1.088222 2.164055 3.420623 3.892205 10 C 3.791943 2.517186 1.481347 2.488607 3.776753 11 C 4.300501 3.793048 2.499533 1.503113 2.536456 12 H 3.409432 3.893387 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891291 3.408116 2.157971 14 H 4.864154 4.614885 3.444351 2.194806 2.694311 15 O 4.924089 4.202842 2.891422 2.394179 3.518048 16 H 4.844546 4.211491 2.890488 2.180115 3.250509 17 H 4.054038 2.664647 2.170991 3.432230 4.596268 18 S 4.962172 3.879963 2.719044 3.071925 4.364256 19 O 6.225361 5.041509 3.857616 4.225581 5.590258 6 7 8 9 10 6 C 0.000000 7 H 4.808697 0.000000 8 H 2.159591 5.284468 0.000000 9 H 3.409627 3.399034 2.481446 0.000000 10 C 4.283461 1.109518 4.670869 2.742689 0.000000 11 C 3.813023 2.962623 5.389810 4.662292 2.832001 12 H 2.158255 4.980620 4.307227 4.981593 4.648488 13 H 1.088656 5.878674 2.486269 4.306509 5.372023 14 H 4.082621 4.058788 5.935052 5.568485 3.923977 15 O 4.649719 3.107935 5.974657 4.898091 2.727566 16 H 4.462141 2.608805 5.915474 4.978492 2.906669 17 H 4.842111 1.751464 4.743949 2.433023 1.104622 18 S 5.160121 2.454036 5.898131 4.217094 1.844101 19 O 6.456295 2.711880 7.151897 5.238809 2.623861 11 12 13 14 15 11 C 0.000000 12 H 2.758276 0.000000 13 H 4.691465 2.483852 0.000000 14 H 1.108850 2.462910 4.773506 0.000000 15 O 1.431551 3.817975 5.568259 1.993392 0.000000 16 H 1.106771 3.473340 5.353728 1.803824 2.081446 17 H 3.923944 5.552997 5.911899 5.004543 3.681188 18 S 2.713986 4.985144 6.190537 3.583447 1.690487 19 O 3.559402 6.147369 7.505130 4.389561 2.581605 16 17 18 19 16 H 0.000000 17 H 3.993682 0.000000 18 S 3.042116 2.428171 0.000000 19 O 3.482770 3.010672 1.460964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707006 0.6999198 0.5750416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009687013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.778645453506E-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 0.000163870 0.000092625 0.000208066 2 6 0.000141984 0.000023628 -0.000213591 3 6 0.000022390 -0.000059589 -0.000327907 4 6 0.000014042 -0.000047688 -0.000115520 5 6 0.000045570 0.000020495 0.000292006 6 6 0.000160729 0.000104479 0.000468661 7 1 0.000015441 -0.000059879 -0.000060505 8 1 0.000016195 0.000013218 0.000028640 9 1 0.000016187 0.000006295 -0.000035531 10 6 0.000008730 -0.000236201 -0.000495767 11 6 -0.000065800 -0.000088661 -0.000305522 12 1 -0.000000951 -0.000001519 0.000040803 13 1 0.000002105 0.000008283 0.000072360 14 1 -0.000005337 -0.000007864 -0.000025610 15 8 0.000130542 -0.000253601 -0.000632425 16 1 -0.000018138 -0.000005315 -0.000034064 17 1 0.000011243 0.000010547 -0.000075745 18 16 -0.000901778 0.000001140 0.000196539 19 8 0.000242975 0.000479606 0.001015111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015111 RMS 0.000254847 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 = 0.020168368 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03052 # 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 2.957884 -1.078400 -0.216246 2 6 0 1.682800 -1.559573 0.089162 3 6 0 0.632707 -0.660298 0.326712 4 6 0 0.874193 0.727541 0.261909 5 6 0 2.153532 1.200888 -0.048553 6 6 0 3.194045 0.298875 -0.286849 7 1 0 -1.002921 -0.954382 1.691027 8 1 0 3.771119 -1.779005 -0.402214 9 1 0 1.505779 -2.631952 0.143090 10 6 0 -0.738214 -1.133794 0.628366 11 6 0 -0.285635 1.660327 0.471372 12 1 0 2.339032 2.272598 -0.110728 13 1 0 4.188448 0.668677 -0.530895 14 1 0 -0.065539 2.709490 0.187970 15 8 0 -1.343139 1.308027 -0.427080 16 1 0 -0.661807 1.639395 1.512014 17 1 0 -0.865183 -2.222488 0.490468 18 16 0 -1.943025 -0.270879 -0.469026 19 8 0 -3.209194 -0.339358 0.257101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424059 1.402791 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803694 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803020 2.422108 1.397527 7 H 4.397846 3.185173 2.150144 2.897378 4.199348 8 H 1.089396 2.156542 3.410640 3.887932 3.409022 9 H 2.156677 1.088228 2.164114 3.420411 3.891911 10 C 3.791778 2.516613 1.481424 2.489722 3.777718 11 C 4.300448 3.793228 2.499916 1.503052 2.535930 12 H 3.409296 3.893088 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891653 3.408268 2.157959 14 H 4.863392 4.614255 3.444164 2.194694 2.693714 15 O 4.923238 4.200707 2.889026 2.393371 3.518730 16 H 4.845147 4.213679 2.892974 2.180260 3.248659 17 H 4.052681 2.663217 2.170467 3.432250 4.595943 18 S 4.973419 3.888305 2.723829 3.076983 4.373177 19 O 6.229213 5.044674 3.855911 4.220467 5.587899 6 7 8 9 10 6 C 0.000000 7 H 4.805951 0.000000 8 H 2.159608 5.277605 0.000000 9 H 3.409521 3.391744 2.481257 0.000000 10 C 4.284019 1.109733 4.670383 2.741437 0.000000 11 C 3.812693 2.973005 5.389750 4.662680 2.834887 12 H 2.158159 4.982808 4.307125 4.981299 4.649647 13 H 1.088646 5.875506 2.486337 4.306404 5.372596 14 H 4.081839 4.069621 5.934210 5.567948 3.926483 15 O 4.650171 3.117790 5.973777 4.895391 2.728074 16 H 4.460997 2.622229 5.916127 4.981645 2.911572 17 H 4.841366 1.751687 4.742242 2.431007 1.104713 18 S 5.171779 2.452917 5.910190 4.224169 1.844034 19 O 6.457917 2.702229 7.157657 5.244040 2.621967 11 12 13 14 15 11 C 0.000000 12 H 2.757280 0.000000 13 H 4.690984 2.483836 0.000000 14 H 1.108829 2.462125 4.772640 0.000000 15 O 1.431658 3.819536 5.569380 1.993651 0.000000 16 H 1.106742 3.469766 5.351705 1.803810 2.081851 17 H 3.925874 5.552858 5.911109 5.005531 3.678976 18 S 2.713088 4.993363 6.203351 3.583182 1.689546 19 O 3.548500 6.143324 7.507475 4.379819 2.581500 16 17 18 19 16 H 0.000000 17 H 3.999882 0.000000 18 S 3.035653 2.427169 0.000000 19 O 3.461135 3.015796 1.461210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762926 0.6988307 0.5742201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881617147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.779938704375E-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=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145469 0.000087586 0.000189983 2 6 0.000131085 0.000023505 -0.000202886 3 6 0.000018948 -0.000054594 -0.000304459 4 6 0.000011234 -0.000044068 -0.000105267 5 6 0.000035687 0.000018009 0.000279474 6 6 0.000142512 0.000096096 0.000440144 7 1 0.000014840 -0.000056648 -0.000059128 8 1 0.000014376 0.000012355 0.000025853 9 1 0.000015269 0.000006629 -0.000033810 10 6 0.000005570 -0.000222986 -0.000463315 11 6 -0.000064215 -0.000082319 -0.000290791 12 1 -0.000001776 -0.000002114 0.000039105 13 1 0.000000075 0.000007045 0.000068020 14 1 -0.000005177 -0.000007506 -0.000024874 15 8 0.000120061 -0.000244597 -0.000594688 16 1 -0.000017229 -0.000004348 -0.000032777 17 1 0.000010569 0.000012375 -0.000070985 18 16 -0.000836333 -0.000002856 0.000199629 19 8 0.000259037 0.000458437 0.000940772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940772 RMS 0.000238723 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 = 0.021696335 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29982 # 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 2.962081 -1.076226 -0.211558 2 6 0 1.685480 -1.559300 0.084105 3 6 0 0.633046 -0.661812 0.318919 4 6 0 0.873809 0.726295 0.259379 5 6 0 2.154803 1.201674 -0.041466 6 6 0 3.197728 0.301484 -0.275610 7 1 0 -1.000204 -0.970548 1.681440 8 1 0 3.776994 -1.775586 -0.394799 9 1 0 1.509065 -2.632020 0.133138 10 6 0 -0.737486 -1.139365 0.616330 11 6 0 -0.287341 1.658418 0.463972 12 1 0 2.339682 2.273747 -0.099071 13 1 0 4.193496 0.672909 -0.511441 14 1 0 -0.066990 2.707408 0.180212 15 8 0 -1.340679 1.303645 -0.438566 16 1 0 -0.667397 1.638339 1.503191 17 1 0 -0.862378 -2.227075 0.468433 18 16 0 -1.950115 -0.270913 -0.467884 19 8 0 -3.206432 -0.330655 0.276395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424365 1.402940 0.000000 4 C 2.798525 2.431764 1.410090 0.000000 5 C 2.422696 2.803392 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397446 7 H 4.392528 3.179781 2.149253 2.900596 4.200122 8 H 1.089388 2.156515 3.410908 3.887910 3.408874 9 H 2.156516 1.088234 2.164173 3.420200 3.891615 10 C 3.791593 2.516023 1.481509 2.490858 3.778689 11 C 4.300391 3.793420 2.500324 1.502991 2.535380 12 H 3.409158 3.892787 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892015 3.408421 2.157947 14 H 4.862576 4.613587 3.443970 2.194579 2.693091 15 O 4.922303 4.198486 2.886589 2.392576 3.519444 16 H 4.845858 4.216009 2.895573 2.180415 3.246761 17 H 4.051336 2.661806 2.169953 3.432265 4.595617 18 S 4.984365 3.896432 2.728476 3.081863 4.381860 19 O 6.232538 5.047510 3.853968 4.214950 5.584972 6 7 8 9 10 6 C 0.000000 7 H 4.803201 0.000000 8 H 2.159624 5.270718 0.000000 9 H 3.409414 3.384399 2.481068 0.000000 10 C 4.284567 1.109946 4.669870 2.740161 0.000000 11 C 3.812343 2.983599 5.389684 4.663087 2.837857 12 H 2.158062 4.985029 4.307020 4.981004 4.650817 13 H 1.088635 5.872324 2.486405 4.306298 5.373154 14 H 4.081008 4.080678 5.933303 5.567374 3.929049 15 O 4.650594 3.127667 5.972785 4.892581 2.728543 16 H 4.459877 2.636063 5.916913 4.984977 2.916689 17 H 4.840627 1.751925 4.740547 2.429022 1.104800 18 S 5.183135 2.451819 5.921922 4.231073 1.843962 19 O 6.458915 2.692779 7.162861 5.249068 2.620165 11 12 13 14 15 11 C 0.000000 12 H 2.756248 0.000000 13 H 4.690475 2.483819 0.000000 14 H 1.108808 2.461328 4.771720 0.000000 15 O 1.431768 3.821180 5.570479 1.993921 0.000000 16 H 1.106716 3.466052 5.349680 1.803793 2.082246 17 H 3.927816 5.552716 5.910323 5.006479 3.676602 18 S 2.712101 5.001368 6.215839 3.582818 1.688639 19 O 3.537328 6.138671 7.509112 4.369803 2.581306 16 17 18 19 16 H 0.000000 17 H 4.006266 0.000000 18 S 3.029149 2.426196 0.000000 19 O 3.439282 3.021237 1.461456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816046 0.6978097 0.5734632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781917804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.781148011368E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128840 0.000082173 0.000174494 2 6 0.000121324 0.000023255 -0.000190854 3 6 0.000015960 -0.000050034 -0.000282255 4 6 0.000009011 -0.000040678 -0.000097001 5 6 0.000026627 0.000015174 0.000264604 6 6 0.000125775 0.000087729 0.000411726 7 1 0.000014310 -0.000053501 -0.000058019 8 1 0.000012681 0.000011515 0.000023544 9 1 0.000014442 0.000006892 -0.000031852 10 6 0.000002625 -0.000209983 -0.000432305 11 6 -0.000061624 -0.000076005 -0.000275575 12 1 -0.000002531 -0.000002676 0.000037063 13 1 -0.000001829 0.000005831 0.000063723 14 1 -0.000004935 -0.000007140 -0.000024071 15 8 0.000107772 -0.000233302 -0.000554062 16 1 -0.000016094 -0.000003434 -0.000031278 17 1 0.000009911 0.000014348 -0.000066375 18 16 -0.000773772 -0.000004646 0.000201653 19 8 0.000271509 0.000434483 0.000866839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866839 RMS 0.000222685 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 = 0.023481880 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56912 # 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 2.966137 -1.074060 -0.206925 2 6 0 1.688097 -1.559013 0.079023 3 6 0 0.633345 -0.663317 0.311157 4 6 0 0.873342 0.725046 0.256869 5 6 0 2.155936 1.202433 -0.034300 6 6 0 3.201232 0.304064 -0.264341 7 1 0 -0.997494 -0.986916 1.671726 8 1 0 3.782695 -1.772176 -0.387523 9 1 0 1.512321 -2.632058 0.123124 10 6 0 -0.736779 -1.144974 0.604254 11 6 0 -0.289093 1.656553 0.456463 12 1 0 2.340172 2.274857 -0.087279 13 1 0 4.198304 0.677093 -0.491942 14 1 0 -0.068462 2.705319 0.172174 15 8 0 -1.338309 1.299198 -0.450027 16 1 0 -0.673001 1.637505 1.494260 17 1 0 -0.859581 -2.231578 0.446194 18 16 0 -1.957083 -0.270963 -0.466666 19 8 0 -3.203248 -0.321826 0.295610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424673 1.403090 0.000000 4 C 2.798513 2.431539 1.409999 0.000000 5 C 2.422528 2.803087 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803760 2.422387 1.397365 7 H 4.387173 3.174334 2.148370 2.903904 4.200939 8 H 1.089380 2.156488 3.411177 3.887890 3.408725 9 H 2.156356 1.088241 2.164231 3.419989 3.891316 10 C 3.791389 2.515417 1.481600 2.492016 3.779666 11 C 4.300332 3.793627 2.500761 1.502931 2.534806 12 H 3.409017 3.892482 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892377 3.408575 2.157935 14 H 4.861709 4.612885 3.443771 2.194459 2.692442 15 O 4.921352 4.196236 2.884143 2.391809 3.520218 16 H 4.846642 4.218461 2.898285 2.180573 3.244791 17 H 4.050004 2.660418 2.169448 3.432272 4.595285 18 S 4.995050 3.904381 2.732996 3.086559 4.390303 19 O 6.235360 5.050030 3.851792 4.209042 5.581493 6 7 8 9 10 6 C 0.000000 7 H 4.800446 0.000000 8 H 2.159640 5.263776 0.000000 9 H 3.409305 3.376955 2.480878 0.000000 10 C 4.285103 1.110158 4.669331 2.738860 0.000000 11 C 3.811976 2.994432 5.389615 4.663517 2.840920 12 H 2.157963 4.987311 4.306913 4.980705 4.651999 13 H 1.088625 5.869130 2.486473 4.306191 5.373697 14 H 4.080131 4.091987 5.932337 5.566765 3.931680 15 O 4.651043 3.137563 5.971760 4.889720 2.728978 16 H 4.458747 2.650354 5.917792 4.988468 2.922050 17 H 4.839891 1.752179 4.738867 2.427072 1.104884 18 S 5.194210 2.450739 5.933376 4.237852 1.843884 19 O 6.459308 2.683541 7.167537 5.253905 2.618454 11 12 13 14 15 11 C 0.000000 12 H 2.755175 0.000000 13 H 4.689941 2.483799 0.000000 14 H 1.108787 2.460514 4.770748 0.000000 15 O 1.431880 3.822919 5.571611 1.994197 0.000000 16 H 1.106694 3.462180 5.347616 1.803775 2.082628 17 H 3.929774 5.552564 5.909540 5.007386 3.674067 18 S 2.711029 5.009145 6.228020 3.582355 1.687769 19 O 3.525927 6.133422 7.510063 4.359557 2.581026 16 17 18 19 16 H 0.000000 17 H 4.012862 0.000000 18 S 3.022640 2.425250 0.000000 19 O 3.417293 3.026979 1.461704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866367 0.6968515 0.5727650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706477336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.782273530068E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113634 0.000076431 0.000161023 2 6 0.000112469 0.000022898 -0.000177763 3 6 0.000013356 -0.000045802 -0.000260991 4 6 0.000007372 -0.000037435 -0.000090186 5 6 0.000018409 0.000012126 0.000247888 6 6 0.000110346 0.000079451 0.000383335 7 1 0.000013838 -0.000050398 -0.000057155 8 1 0.000011080 0.000010691 0.000021604 9 1 0.000013680 0.000007085 -0.000029715 10 6 -0.000000154 -0.000197070 -0.000402375 11 6 -0.000058216 -0.000069734 -0.000259811 12 1 -0.000003207 -0.000003194 0.000034752 13 1 -0.000003619 0.000004644 0.000059443 14 1 -0.000004629 -0.000006767 -0.000023174 15 8 0.000094378 -0.000220125 -0.000511539 16 1 -0.000014798 -0.000002584 -0.000029597 17 1 0.000009266 0.000016478 -0.000061851 18 16 -0.000713781 -0.000004755 0.000202678 19 8 0.000280577 0.000408059 0.000793436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793436 RMS 0.000206738 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 = 0.025588876 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83842 # 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 2.970071 -1.071907 -0.202306 2 6 0 1.690665 -1.558715 0.073941 3 6 0 0.633606 -0.664817 0.303408 4 6 0 0.872795 0.723789 0.254347 5 6 0 2.156931 1.203159 -0.027092 6 6 0 3.204569 0.306607 -0.253039 7 1 0 -0.994783 -1.003520 1.661851 8 1 0 3.788249 -1.768780 -0.380301 9 1 0 1.515564 -2.632069 0.113098 10 6 0 -0.736093 -1.150627 0.592104 11 6 0 -0.290877 1.654736 0.448845 12 1 0 2.340496 2.275920 -0.075415 13 1 0 4.202883 0.681219 -0.472391 14 1 0 -0.069937 2.703225 0.163851 15 8 0 -1.336057 1.294712 -0.461418 16 1 0 -0.678566 1.636899 1.485238 17 1 0 -0.856791 -2.235992 0.423689 18 16 0 -1.963941 -0.271013 -0.465372 19 8 0 -3.199648 -0.312904 0.314743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403240 0.000000 4 C 2.798504 2.431313 1.409910 0.000000 5 C 2.422358 2.802777 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804131 2.422530 1.397284 7 H 4.381761 3.168806 2.147496 2.907321 4.201817 8 H 1.089372 2.156461 3.411447 3.887873 3.408574 9 H 2.156195 1.088247 2.164289 3.419779 3.891012 10 C 3.791165 2.514792 1.481698 2.493198 3.780648 11 C 4.300274 3.793854 2.501229 1.502872 2.534206 12 H 3.408872 3.892174 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892739 3.408731 2.157923 14 H 4.860797 4.612151 3.443568 2.194334 2.691765 15 O 4.920443 4.194007 2.881716 2.391087 3.521077 16 H 4.847472 4.221014 2.901106 2.180729 3.242733 17 H 4.048683 2.659052 2.168949 3.432266 4.594941 18 S 5.005508 3.912183 2.737399 3.091067 4.398506 19 O 6.237696 5.052245 3.849390 4.202757 5.577476 6 7 8 9 10 6 C 0.000000 7 H 4.797686 0.000000 8 H 2.159655 5.256749 0.000000 9 H 3.409194 3.369370 2.480687 0.000000 10 C 4.285628 1.110369 4.668764 2.737531 0.000000 11 C 3.811592 3.005527 5.389547 4.663974 2.844082 12 H 2.157862 4.989680 4.306803 4.980402 4.653193 13 H 1.088614 5.865924 2.486543 4.306083 5.374224 14 H 4.079212 4.103573 5.931319 5.566126 3.934380 15 O 4.651565 3.147477 5.970769 4.886862 2.729386 16 H 4.457580 2.665146 5.918727 4.992100 2.927678 17 H 4.839154 1.752448 4.737202 2.425162 1.104966 18 S 5.205019 2.449676 5.944597 4.244545 1.843797 19 O 6.459114 2.674524 7.171706 5.258555 2.616832 11 12 13 14 15 11 C 0.000000 12 H 2.754059 0.000000 13 H 4.689381 2.483777 0.000000 14 H 1.108768 2.459680 4.769728 0.000000 15 O 1.431991 3.824762 5.572822 1.994475 0.000000 16 H 1.106676 3.458138 5.345482 1.803758 2.082992 17 H 3.931750 5.552396 5.908754 5.008246 3.671374 18 S 2.709879 5.016683 6.239913 3.581796 1.686935 19 O 3.514333 6.127595 7.510348 4.349126 2.580664 16 17 18 19 16 H 0.000000 17 H 4.019694 0.000000 18 S 3.016156 2.424326 0.000000 19 O 3.395239 3.033004 1.461952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913876 0.6959514 0.5721199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651673976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.783315436584E-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=9.24D-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 0.000099596 0.000070441 0.000149051 2 6 0.000104278 0.000022466 -0.000163888 3 6 0.000011078 -0.000041849 -0.000240405 4 6 0.000006311 -0.000034259 -0.000084388 5 6 0.000011021 0.000008983 0.000229822 6 6 0.000096094 0.000071307 0.000354911 7 1 0.000013412 -0.000047311 -0.000056512 8 1 0.000009551 0.000009875 0.000019940 9 1 0.000012960 0.000007213 -0.000027444 10 6 -0.000002789 -0.000184152 -0.000373196 11 6 -0.000054178 -0.000063535 -0.000243478 12 1 -0.000003799 -0.000003658 0.000032235 13 1 -0.000005304 0.000003491 0.000055163 14 1 -0.000004275 -0.000006389 -0.000022169 15 8 0.000080498 -0.000205459 -0.000467963 16 1 -0.000013398 -0.000001807 -0.000027770 17 1 0.000008632 0.000018769 -0.000057357 18 16 -0.000656040 -0.000003677 0.000202705 19 8 0.000286351 0.000379552 0.000720741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720741 RMS 0.000190904 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 = 0.028098095 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10772 # 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 2.973898 -1.069772 -0.197661 2 6 0 1.693193 -1.558410 0.068883 3 6 0 0.633832 -0.666314 0.295655 4 6 0 0.872167 0.722523 0.251785 5 6 0 2.157790 1.203847 -0.019875 6 6 0 3.207745 0.309106 -0.241702 7 1 0 -0.992068 -1.020393 1.651785 8 1 0 3.793681 -1.765406 -0.373057 9 1 0 1.518807 -2.632055 0.103103 10 6 0 -0.735424 -1.156326 0.579850 11 6 0 -0.292681 1.652970 0.441117 12 1 0 2.340653 2.276930 -0.063535 13 1 0 4.207242 0.685280 -0.452787 14 1 0 -0.071403 2.701129 0.155239 15 8 0 -1.333950 1.290213 -0.472706 16 1 0 -0.684047 1.636525 1.476136 17 1 0 -0.854006 -2.240311 0.400860 18 16 0 -1.970696 -0.271050 -0.464001 19 8 0 -3.195636 -0.303922 0.333791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802461 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804501 2.422678 1.397202 7 H 4.376274 3.163173 2.146628 2.910864 4.202773 8 H 1.089364 2.156435 3.411719 3.887861 3.408422 9 H 2.156033 1.088254 2.164346 3.419568 3.890703 10 C 3.790922 2.514148 1.481803 2.494404 3.781636 11 C 4.300221 3.794102 2.501732 1.502814 2.533581 12 H 3.408725 3.891860 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893100 3.408891 2.157911 14 H 4.859844 4.611390 3.443362 2.194202 2.691063 15 O 4.919627 4.191844 2.879330 2.390421 3.522039 16 H 4.848320 4.223652 2.904033 2.180880 3.240571 17 H 4.047375 2.657710 2.168456 3.432242 4.594580 18 S 5.015765 3.919864 2.741692 3.095385 4.406468 19 O 6.239560 5.054163 3.846766 4.196110 5.572936 6 7 8 9 10 6 C 0.000000 7 H 4.794924 0.000000 8 H 2.159670 5.249612 0.000000 9 H 3.409081 3.361601 2.480496 0.000000 10 C 4.286143 1.110580 4.668169 2.736169 0.000000 11 C 3.811194 3.016907 5.389483 4.664460 2.847351 12 H 2.157759 4.992163 4.306690 4.980094 4.654400 13 H 1.088604 5.862710 2.486614 4.305974 5.374737 14 H 4.078253 4.115459 5.930253 5.565459 3.937153 15 O 4.652196 3.157411 5.969869 4.884052 2.729772 16 H 4.456350 2.680474 5.919687 4.995854 2.933595 17 H 4.838413 1.752733 4.735555 2.423296 1.105045 18 S 5.215577 2.448628 5.955620 4.251186 1.843701 19 O 6.458350 2.665736 7.175383 5.263021 2.615297 11 12 13 14 15 11 C 0.000000 12 H 2.752898 0.000000 13 H 4.688795 2.483752 0.000000 14 H 1.108750 2.458824 4.768663 0.000000 15 O 1.432098 3.826713 5.574150 1.994749 0.000000 16 H 1.106663 3.453913 5.343250 1.803742 2.083337 17 H 3.933744 5.552205 5.907964 5.009054 3.668523 18 S 2.708657 5.023972 6.251529 3.581147 1.686138 19 O 3.502583 6.121205 7.509982 4.338553 2.580228 16 17 18 19 16 H 0.000000 17 H 4.026781 0.000000 18 S 3.009724 2.423421 0.000000 19 O 3.373183 3.039298 1.462201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958538 0.6951060 0.5715236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614362245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.784274016520E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086476 0.000064245 0.000138115 2 6 0.000096634 0.000021961 -0.000149497 3 6 0.000009086 -0.000038075 -0.000220322 4 6 0.000005786 -0.000031128 -0.000079212 5 6 0.000004481 0.000005831 0.000210815 6 6 0.000082890 0.000063406 0.000326454 7 1 0.000013023 -0.000044193 -0.000056065 8 1 0.000008079 0.000009063 0.000018475 9 1 0.000012265 0.000007278 -0.000025074 10 6 -0.000005342 -0.000171222 -0.000344473 11 6 -0.000049651 -0.000057428 -0.000226558 12 1 -0.000004300 -0.000004063 0.000029567 13 1 -0.000006876 0.000002378 0.000050888 14 1 -0.000003893 -0.000006013 -0.000021051 15 8 0.000066632 -0.000189744 -0.000424087 16 1 -0.000011952 -0.000001110 -0.000025825 17 1 0.000008017 0.000021220 -0.000052845 18 16 -0.000600365 -0.000001788 0.000201823 19 8 0.000289009 0.000349384 0.000648872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648872 RMS 0.000175225 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 = 0.031113840 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37703 # 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 2.977629 -1.067662 -0.192959 2 6 0 1.695689 -1.558100 0.063870 3 6 0 0.634027 -0.667808 0.287887 4 6 0 0.871463 0.721247 0.249160 5 6 0 2.158515 1.204492 -0.012676 6 6 0 3.210768 0.311556 -0.230332 7 1 0 -0.989345 -1.037564 1.641495 8 1 0 3.799007 -1.762060 -0.365724 9 1 0 1.522059 -2.632020 0.093181 10 6 0 -0.734773 -1.162071 0.567464 11 6 0 -0.294495 1.651259 0.433281 12 1 0 2.340642 2.277882 -0.051690 13 1 0 4.211389 0.689268 -0.433130 14 1 0 -0.072844 2.699032 0.146339 15 8 0 -1.332008 1.285722 -0.483862 16 1 0 -0.689409 1.636385 1.466968 17 1 0 -0.851228 -2.244525 0.377652 18 16 0 -1.977354 -0.271061 -0.462555 19 8 0 -3.191217 -0.294910 0.352753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425607 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422010 2.802139 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804871 2.422831 1.397120 7 H 4.370700 3.157415 2.145766 2.914553 4.203823 8 H 1.089357 2.156408 3.411993 3.887854 3.408268 9 H 2.155871 1.088261 2.164404 3.419357 3.890387 10 C 3.790658 2.513482 1.481915 2.495635 3.782631 11 C 4.300175 3.794375 2.502271 1.502757 2.532931 12 H 3.408574 3.891539 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893461 3.409054 2.157898 14 H 4.858857 4.610605 3.443154 2.194065 2.690334 15 O 4.918944 4.189783 2.877007 2.389819 3.523119 16 H 4.849165 4.226359 2.907063 2.181022 3.238295 17 H 4.046078 2.656393 2.167966 3.432196 4.594195 18 S 5.025845 3.927447 2.745884 3.099511 4.414189 19 O 6.240962 5.055784 3.843924 4.189113 5.567888 6 7 8 9 10 6 C 0.000000 7 H 4.792162 0.000000 8 H 2.159686 5.242341 0.000000 9 H 3.408965 3.353613 2.480305 0.000000 10 C 4.286648 1.110789 4.667546 2.734773 0.000000 11 C 3.810781 3.028591 5.389426 4.664977 2.850732 12 H 2.157654 4.994785 4.306575 4.979780 4.655621 13 H 1.088593 5.859492 2.486688 4.305863 5.375236 14 H 4.077257 4.127664 5.929147 5.564769 3.940001 15 O 4.652966 3.167368 5.969108 4.881330 2.730141 16 H 4.455040 2.696372 5.920648 4.999717 2.939817 17 H 4.837665 1.753034 4.733927 2.421481 1.105122 18 S 5.225896 2.447594 5.966473 4.257800 1.843596 19 O 6.457027 2.657185 7.178577 5.267299 2.613845 11 12 13 14 15 11 C 0.000000 12 H 2.751691 0.000000 13 H 4.688185 2.483724 0.000000 14 H 1.108735 2.457946 4.767555 0.000000 15 O 1.432201 3.828774 5.575623 1.995016 0.000000 16 H 1.106656 3.449500 5.340901 1.803727 2.083659 17 H 3.935756 5.551985 5.907165 5.009804 3.665515 18 S 2.707370 5.031006 6.262878 3.580414 1.685379 19 O 3.490710 6.114270 7.508980 4.327880 2.579725 16 17 18 19 16 H 0.000000 17 H 4.034136 0.000000 18 S 3.003367 2.422533 0.000000 19 O 3.351181 3.045844 1.462449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000311 0.6943121 0.5709720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591853675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.785149726582E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-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=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074130 0.000057935 0.000127828 2 6 0.000089374 0.000021411 -0.000134808 3 6 0.000007337 -0.000034480 -0.000200571 4 6 0.000005754 -0.000027994 -0.000074335 5 6 -0.000001232 0.000002759 0.000191235 6 6 0.000070666 0.000055770 0.000297994 7 1 0.000012666 -0.000041028 -0.000055800 8 1 0.000006645 0.000008262 0.000017129 9 1 0.000011582 0.000007293 -0.000022654 10 6 -0.000007784 -0.000158240 -0.000315985 11 6 -0.000044809 -0.000051459 -0.000209133 12 1 -0.000004710 -0.000004409 0.000026822 13 1 -0.000008345 0.000001314 0.000046614 14 1 -0.000003496 -0.000005643 -0.000019811 15 8 0.000053222 -0.000173294 -0.000380482 16 1 -0.000010491 -0.000000502 -0.000023803 17 1 0.000007413 0.000023832 -0.000048264 18 16 -0.000546600 0.000000460 0.000199992 19 8 0.000288679 0.000318014 0.000578031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578031 RMS 0.000159746 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 = 0.034779336 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64633 # 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 2.981273 -1.065581 -0.188172 2 6 0 1.698161 -1.557788 0.058923 3 6 0 0.634191 -0.669298 0.280095 4 6 0 0.870684 0.719959 0.246454 5 6 0 2.159109 1.205092 -0.005521 6 6 0 3.213642 0.313953 -0.218930 7 1 0 -0.986612 -1.055057 1.630954 8 1 0 3.804238 -1.758750 -0.358250 9 1 0 1.525328 -2.631966 0.083369 10 6 0 -0.734138 -1.167864 0.554921 11 6 0 -0.296309 1.649606 0.425340 12 1 0 2.340464 2.278774 -0.039921 13 1 0 4.215326 0.693179 -0.413426 14 1 0 -0.074249 2.696938 0.137154 15 8 0 -1.330247 1.281262 -0.494863 16 1 0 -0.694621 1.636483 1.457745 17 1 0 -0.848454 -2.248620 0.354020 18 16 0 -1.983922 -0.271037 -0.461032 19 8 0 -3.186394 -0.285898 0.371629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425924 1.403696 0.000000 4 C 2.798507 2.430641 1.409644 0.000000 5 C 2.421832 2.801809 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805240 2.422989 1.397037 7 H 4.365025 3.151512 2.144909 2.918402 4.204983 8 H 1.089349 2.156382 3.412270 3.887854 3.408112 9 H 2.155707 1.088268 2.164461 3.419146 3.890064 10 C 3.790372 2.512793 1.482033 2.496893 3.783634 11 C 4.300137 3.794674 2.502847 1.502703 2.532254 12 H 3.408420 3.891212 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893820 3.409221 2.157886 14 H 4.857839 4.609799 3.442944 2.193921 2.689581 15 O 4.918428 4.187856 2.874763 2.389290 3.524324 16 H 4.849988 4.229122 2.910194 2.181151 3.235895 17 H 4.044794 2.655104 2.167478 3.432123 4.593782 18 S 5.035763 3.934948 2.749982 3.103447 4.421669 19 O 6.241907 5.057111 3.840866 4.181782 5.562346 6 7 8 9 10 6 C 0.000000 7 H 4.789404 0.000000 8 H 2.159702 5.234918 0.000000 9 H 3.408845 3.345371 2.480114 0.000000 10 C 4.287142 1.110998 4.666892 2.733339 0.000000 11 C 3.810356 3.040596 5.389378 4.665530 2.854228 12 H 2.157546 4.997569 4.306457 4.979460 4.656858 13 H 1.088582 5.856277 2.486763 4.305750 5.375719 14 H 4.076229 4.140206 5.928005 5.564059 3.942927 15 O 4.653896 3.177353 5.968524 4.878731 2.730496 16 H 4.453633 2.712867 5.921586 5.003672 2.946355 17 H 4.836908 1.753351 4.732320 2.419721 1.105199 18 S 5.235981 2.446573 5.977178 4.264410 1.843480 19 O 6.455156 2.648877 7.181292 5.271381 2.612474 11 12 13 14 15 11 C 0.000000 12 H 2.750435 0.000000 13 H 4.687551 2.483691 0.000000 14 H 1.108722 2.457043 4.766408 0.000000 15 O 1.432299 3.830943 5.577262 1.995274 0.000000 16 H 1.106655 3.444893 5.338416 1.803715 2.083958 17 H 3.937781 5.551728 5.906354 5.010486 3.662348 18 S 2.706024 5.037777 6.273966 3.579603 1.684657 19 O 3.478743 6.106807 7.507354 4.317145 2.579163 16 17 18 19 16 H 0.000000 17 H 4.041769 0.000000 18 S 2.997104 2.421659 0.000000 19 O 3.329284 3.052630 1.462697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039136 0.6935675 0.5704623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581901315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.785943231672E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-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 0.000062446 0.000051584 0.000117894 2 6 0.000082399 0.000020836 -0.000120072 3 6 0.000005776 -0.000031035 -0.000181068 4 6 0.000006181 -0.000024854 -0.000069528 5 6 -0.000006134 -0.000000161 0.000171438 6 6 0.000059345 0.000048458 0.000269570 7 1 0.000012333 -0.000037793 -0.000055691 8 1 0.000005243 0.000007476 0.000015854 9 1 0.000010899 0.000007253 -0.000020222 10 6 -0.000010125 -0.000145220 -0.000287521 11 6 -0.000039787 -0.000045670 -0.000191250 12 1 -0.000005028 -0.000004694 0.000024046 13 1 -0.000009704 0.000000304 0.000042342 14 1 -0.000003098 -0.000005284 -0.000018456 15 8 0.000040610 -0.000156466 -0.000337656 16 1 -0.000009051 0.000000019 -0.000021732 17 1 0.000006826 0.000026590 -0.000043584 18 16 -0.000494583 0.000002763 0.000197220 19 8 0.000285450 0.000285893 0.000508415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508415 RMS 0.000144520 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 = 0.039276161 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91563 # 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 2.984834 -1.063535 -0.183277 2 6 0 1.700611 -1.557476 0.054060 3 6 0 0.634328 -0.670784 0.272273 4 6 0 0.869833 0.718661 0.243653 5 6 0 2.159572 1.205644 0.001569 6 6 0 3.216369 0.316291 -0.207501 7 1 0 -0.983870 -1.072893 1.620133 8 1 0 3.809383 -1.755483 -0.350590 9 1 0 1.528616 -2.631896 0.073702 10 6 0 -0.733518 -1.173701 0.542201 11 6 0 -0.298116 1.648017 0.417296 12 1 0 2.340122 2.279602 -0.028267 13 1 0 4.219057 0.697004 -0.393681 14 1 0 -0.075608 2.694850 0.127688 15 8 0 -1.328680 1.276849 -0.505693 16 1 0 -0.699660 1.636820 1.448478 17 1 0 -0.845685 -2.252584 0.329923 18 16 0 -1.990403 -0.270970 -0.459431 19 8 0 -3.181172 -0.276916 0.390416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426243 1.403851 0.000000 4 C 2.798521 2.430419 1.409553 0.000000 5 C 2.421652 2.801470 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805608 2.423154 1.396954 7 H 4.359241 3.145448 2.144057 2.922427 4.206270 8 H 1.089342 2.156355 3.412551 3.887861 3.407956 9 H 2.155542 1.088276 2.164519 3.418934 3.889733 10 C 3.790065 2.512080 1.482157 2.498179 3.784645 11 C 4.300111 3.795001 2.503462 1.502650 2.531551 12 H 3.408262 3.890877 3.421234 2.161534 1.089438 13 H 2.160342 3.409652 3.894178 3.409394 2.157873 14 H 4.856795 4.608976 3.442733 2.193771 2.688805 15 O 4.918105 4.186087 2.872613 2.388839 3.525662 16 H 4.850777 4.231930 2.913420 2.181267 3.233367 17 H 4.043524 2.653846 2.166991 3.432017 4.593335 18 S 5.045533 3.942380 2.753989 3.107193 4.428906 19 O 6.242397 5.058139 3.837594 4.174129 5.556324 6 7 8 9 10 6 C 0.000000 7 H 4.786657 0.000000 8 H 2.159718 5.227327 0.000000 9 H 3.408722 3.336844 2.479923 0.000000 10 C 4.287626 1.111205 4.666208 2.731863 0.000000 11 C 3.809917 3.052937 5.389341 4.666118 2.857843 12 H 2.157435 5.000537 4.306336 4.979132 4.658111 13 H 1.088572 5.853070 2.486841 4.305635 5.376189 14 H 4.075170 4.153098 5.926834 5.563333 3.945929 15 O 4.655005 3.187368 5.968147 4.876282 2.730841 16 H 4.452117 2.729979 5.922485 5.007710 2.953221 17 H 4.836138 1.753684 4.730736 2.418023 1.105274 18 S 5.245839 2.445564 5.987750 4.271031 1.843353 19 O 6.452746 2.640818 7.183530 5.275257 2.611182 11 12 13 14 15 11 C 0.000000 12 H 2.749131 0.000000 13 H 4.686892 2.483655 0.000000 14 H 1.108712 2.456115 4.765224 0.000000 15 O 1.432389 3.833218 5.579082 1.995518 0.000000 16 H 1.106661 3.440090 5.335783 1.803705 2.084233 17 H 3.939816 5.551430 5.905530 5.011090 3.659020 18 S 2.704625 5.044281 6.284799 3.578720 1.683971 19 O 3.466713 6.098833 7.505113 4.306385 2.578550 16 17 18 19 16 H 0.000000 17 H 4.049685 0.000000 18 S 2.990953 2.420796 0.000000 19 O 3.307535 3.059643 1.462944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074954 0.6928706 0.5699918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582653790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.786655426317E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051351 0.000045267 0.000108046 2 6 0.000075628 0.000020250 -0.000105499 3 6 0.000004382 -0.000027741 -0.000161748 4 6 0.000007015 -0.000021693 -0.000064609 5 6 -0.000010253 -0.000002883 0.000151724 6 6 0.000048889 0.000041518 0.000241268 7 1 0.000012021 -0.000034473 -0.000055717 8 1 0.000003870 0.000006709 0.000014604 9 1 0.000010209 0.000007171 -0.000017809 10 6 -0.000012377 -0.000132187 -0.000258961 11 6 -0.000034698 -0.000040102 -0.000172996 12 1 -0.000005256 -0.000004921 0.000021280 13 1 -0.000010948 -0.000000644 0.000038084 14 1 -0.000002710 -0.000004938 -0.000016992 15 8 0.000029058 -0.000139574 -0.000296008 16 1 -0.000007658 0.000000446 -0.000019642 17 1 0.000006256 0.000029484 -0.000038774 18 16 -0.000444266 0.000004845 0.000193558 19 8 0.000279486 0.000253464 0.000440191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444266 RMS 0.000129609 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044876234 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18494 # 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 2.988314 -1.061529 -0.178256 2 6 0 1.703040 -1.557167 0.049298 3 6 0 0.634437 -0.672265 0.264419 4 6 0 0.868913 0.717353 0.240747 5 6 0 2.159909 1.206147 0.008578 6 6 0 3.218953 0.318566 -0.196047 7 1 0 -0.981119 -1.091090 1.609007 8 1 0 3.814443 -1.752265 -0.342707 9 1 0 1.531925 -2.631811 0.064209 10 6 0 -0.732914 -1.179581 0.529286 11 6 0 -0.299908 1.646494 0.409155 12 1 0 2.339617 2.280366 -0.016759 13 1 0 4.222584 0.700740 -0.373907 14 1 0 -0.076911 2.692772 0.117948 15 8 0 -1.327316 1.272500 -0.516336 16 1 0 -0.704507 1.637400 1.439175 17 1 0 -0.842921 -2.256399 0.305326 18 16 0 -1.996800 -0.270852 -0.457754 19 8 0 -3.175553 -0.267990 0.409113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426567 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801123 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805976 2.423326 1.396870 7 H 4.353342 3.139209 2.143211 2.926640 4.207699 8 H 1.089335 2.156329 3.412835 3.887876 3.407798 9 H 2.155376 1.088284 2.164576 3.418721 3.889393 10 C 3.789736 2.511341 1.482287 2.499493 3.785665 11 C 4.300098 3.795358 2.504115 1.502600 2.530823 12 H 3.408101 3.890534 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894534 3.409572 2.157859 14 H 4.855731 4.608137 3.442521 2.193614 2.688007 15 O 4.917993 4.184497 2.870569 2.388469 3.527134 16 H 4.851518 4.234772 2.916740 2.181368 3.230707 17 H 4.042268 2.652621 2.166504 3.431873 4.592850 18 S 5.055162 3.949751 2.757912 3.110750 4.435902 19 O 6.242432 5.058865 3.834110 4.166167 5.549834 6 7 8 9 10 6 C 0.000000 7 H 4.783927 0.000000 8 H 2.159736 5.219556 0.000000 9 H 3.408596 3.328005 2.479732 0.000000 10 C 4.288101 1.111411 4.665491 2.730342 0.000000 11 C 3.809467 3.065625 5.389318 4.666743 2.861577 12 H 2.157322 5.003710 4.306213 4.978796 4.659383 13 H 1.088561 5.849882 2.486922 4.305518 5.376646 14 H 4.074085 4.166349 5.925639 5.562592 3.949007 15 O 4.656301 3.197419 5.968001 4.874006 2.731179 16 H 4.450484 2.747728 5.923330 5.011818 2.960420 17 H 4.835354 1.754032 4.729180 2.416396 1.105349 18 S 5.255472 2.444565 5.998198 4.277672 1.843216 19 O 6.449804 2.633017 7.185287 5.278916 2.609966 11 12 13 14 15 11 C 0.000000 12 H 2.747778 0.000000 13 H 4.686210 2.483614 0.000000 14 H 1.108705 2.455164 4.764008 0.000000 15 O 1.432471 3.835592 5.581092 1.995746 0.000000 16 H 1.106673 3.435089 5.332993 1.803699 2.084483 17 H 3.941854 5.551083 5.904690 5.011604 3.655529 18 S 2.703181 5.050515 6.295376 3.577775 1.683322 19 O 3.454646 6.090368 7.502265 4.295634 2.577895 16 17 18 19 16 H 0.000000 17 H 4.057886 0.000000 18 S 2.984927 2.419943 0.000000 19 O 3.285971 3.066873 1.463189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107697 0.6922202 0.5695588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592635403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.787287445013E-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-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 0.000040787 0.000039047 0.000098095 2 6 0.000069035 0.000019666 -0.000091275 3 6 0.000003119 -0.000024582 -0.000142593 4 6 0.000008195 -0.000018533 -0.000059432 5 6 -0.000013603 -0.000005372 0.000132338 6 6 0.000039260 0.000034995 0.000213190 7 1 0.000011729 -0.000031053 -0.000055863 8 1 0.000002525 0.000005968 0.000013344 9 1 0.000009511 0.000007050 -0.000015453 10 6 -0.000014534 -0.000119184 -0.000230219 11 6 -0.000029636 -0.000034801 -0.000154463 12 1 -0.000005396 -0.000005092 0.000018558 13 1 -0.000012075 -0.000001527 0.000033857 14 1 -0.000002342 -0.000004612 -0.000015429 15 8 0.000018749 -0.000122885 -0.000255864 16 1 -0.000006333 0.000000782 -0.000017561 17 1 0.000005703 0.000032497 -0.000033813 18 16 -0.000395624 0.000006489 0.000189037 19 8 0.000270930 0.000221147 0.000373546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395624 RMS 0.000115083 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 = 0.051967501 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45424 # 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 2.991715 -1.059566 -0.173094 2 6 0 1.705450 -1.556862 0.044652 3 6 0 0.634520 -0.673739 0.256530 4 6 0 0.867928 0.716038 0.237730 5 6 0 2.160121 1.206600 0.015489 6 6 0 3.221393 0.320777 -0.184577 7 1 0 -0.978363 -1.109659 1.597552 8 1 0 3.819420 -1.749104 -0.334575 9 1 0 1.535253 -2.631715 0.054919 10 6 0 -0.732327 -1.185499 0.516162 11 6 0 -0.301680 1.645042 0.400919 12 1 0 2.338953 2.281066 -0.005423 13 1 0 4.225906 0.704381 -0.354115 14 1 0 -0.078152 2.690707 0.107938 15 8 0 -1.326160 1.268228 -0.526785 16 1 0 -0.709148 1.638223 1.429846 17 1 0 -0.840162 -2.260048 0.280201 18 16 0 -2.003114 -0.270678 -0.455998 19 8 0 -3.169540 -0.259144 0.427716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429979 1.409366 0.000000 5 C 2.421285 2.800767 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806341 2.423505 1.396785 7 H 4.347323 3.132784 2.142371 2.931053 4.209282 8 H 1.089327 2.156303 3.413123 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418508 3.889046 10 C 3.789383 2.510575 1.482422 2.500836 3.786696 11 C 4.300099 3.795746 2.504808 1.502551 2.530070 12 H 3.407937 3.890183 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894888 3.409756 2.157846 14 H 4.854649 4.607286 3.442307 2.193452 2.687190 15 O 4.918106 4.183101 2.868638 2.388183 3.528742 16 H 4.852203 4.237642 2.920150 2.181452 3.227911 17 H 4.041029 2.651433 2.166016 3.431685 4.592322 18 S 5.064652 3.957065 2.761751 3.114121 4.442655 19 O 6.242012 5.059282 3.830413 4.157910 5.542890 6 7 8 9 10 6 C 0.000000 7 H 4.781221 0.000000 8 H 2.159755 5.211595 0.000000 9 H 3.408465 3.318830 2.479542 0.000000 10 C 4.288566 1.111615 4.664741 2.728774 0.000000 11 C 3.809006 3.078670 5.389308 4.667407 2.865432 12 H 2.157205 5.007107 4.306088 4.978453 4.660673 13 H 1.088550 5.846722 2.487006 4.305399 5.377090 14 H 4.072976 4.179966 5.924425 5.561840 3.952160 15 O 4.657790 3.207509 5.968101 4.871922 2.731511 16 H 4.448728 2.766127 5.924111 5.015988 2.967955 17 H 4.834553 1.754396 4.727655 2.414847 1.105424 18 S 5.264880 2.443578 6.008527 4.284341 1.843066 19 O 6.446335 2.625481 7.186559 5.282344 2.608825 11 12 13 14 15 11 C 0.000000 12 H 2.746376 0.000000 13 H 4.685505 2.483569 0.000000 14 H 1.108701 2.454190 4.762762 0.000000 15 O 1.432544 3.838061 5.583295 1.995958 0.000000 16 H 1.106692 3.429892 5.330041 1.803696 2.084708 17 H 3.943890 5.550682 5.903833 5.012017 3.651870 18 S 2.701698 5.056477 6.305697 3.576774 1.682709 19 O 3.442566 6.081428 7.498817 4.284922 2.577205 16 17 18 19 16 H 0.000000 17 H 4.066370 0.000000 18 S 2.979037 2.419099 0.000000 19 O 3.264628 3.074310 1.463432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137301 0.6916154 0.5691618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610708806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.787840663667E-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 0.000030749 0.000032993 0.000087902 2 6 0.000062581 0.000019095 -0.000077564 3 6 0.000001971 -0.000021576 -0.000123614 4 6 0.000009674 -0.000015375 -0.000053928 5 6 -0.000016229 -0.000007604 0.000113496 6 6 0.000030443 0.000028911 0.000185447 7 1 0.000011456 -0.000027528 -0.000056111 8 1 0.000001211 0.000005260 0.000012051 9 1 0.000008801 0.000006897 -0.000013178 10 6 -0.000016595 -0.000106268 -0.000201251 11 6 -0.000024684 -0.000029804 -0.000135761 12 1 -0.000005452 -0.000005209 0.000015914 13 1 -0.000013083 -0.000002340 0.000029676 14 1 -0.000002001 -0.000004310 -0.000013780 15 8 0.000009806 -0.000106635 -0.000217460 16 1 -0.000005091 0.000001024 -0.000015511 17 1 0.000005168 0.000035610 -0.000028688 18 16 -0.000348681 0.000007537 0.000183696 19 8 0.000259955 0.000189323 0.000308663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348681 RMS 0.000101021 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 = 0.061129745 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72354 # 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 2.995035 -1.057652 -0.167783 2 6 0 1.707838 -1.556563 0.040135 3 6 0 0.634577 -0.675202 0.248610 4 6 0 0.866879 0.714718 0.234597 5 6 0 2.160212 1.207003 0.022292 6 6 0 3.223691 0.322919 -0.173095 7 1 0 -0.975604 -1.128610 1.585744 8 1 0 3.824310 -1.746006 -0.326174 9 1 0 1.538597 -2.631610 0.045855 10 6 0 -0.731755 -1.191450 0.502819 11 6 0 -0.303427 1.643665 0.392593 12 1 0 2.338134 2.281701 0.005721 13 1 0 4.229025 0.707923 -0.334319 14 1 0 -0.079323 2.688659 0.097666 15 8 0 -1.325215 1.264045 -0.537033 16 1 0 -0.713574 1.639292 1.420497 17 1 0 -0.837407 -2.263512 0.254528 18 16 0 -2.009345 -0.270446 -0.454165 19 8 0 -3.163137 -0.250399 0.446224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404331 0.000000 4 C 2.798616 2.429762 1.409269 0.000000 5 C 2.421098 2.800402 2.433409 1.400046 0.000000 6 C 1.399388 2.423990 2.806705 2.423691 1.396699 7 H 4.341182 3.126165 2.141539 2.935677 4.211034 8 H 1.089320 2.156276 3.413414 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418294 3.888689 10 C 3.789007 2.509780 1.482564 2.502209 3.787737 11 C 4.300114 3.796165 2.505540 1.502505 2.529291 12 H 3.407770 3.889823 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895240 3.409946 2.157831 14 H 4.853553 4.606426 3.442092 2.193283 2.686355 15 O 4.918453 4.181909 2.866827 2.387981 3.530482 16 H 4.852825 4.240533 2.923647 2.181519 3.224980 17 H 4.039809 2.650286 2.165525 3.431449 4.591745 18 S 5.074004 3.964325 2.765509 3.117307 4.449165 19 O 6.241133 5.059384 3.826505 4.149370 5.535502 6 7 8 9 10 6 C 0.000000 7 H 4.778548 0.000000 8 H 2.159775 5.203440 0.000000 9 H 3.408331 3.309300 2.479352 0.000000 10 C 4.289023 1.111817 4.663957 2.727155 0.000000 11 C 3.808534 3.092077 5.389315 4.668110 2.869406 12 H 2.157084 5.010744 4.305961 4.978101 4.661985 13 H 1.088539 5.843599 2.487092 4.305277 5.377522 14 H 4.071847 4.193952 5.923195 5.561079 3.955383 15 O 4.659476 3.217640 5.968457 4.870041 2.731838 16 H 4.446844 2.785184 5.924820 5.020211 2.975829 17 H 4.833736 1.754775 4.726165 2.413387 1.105499 18 S 5.274063 2.442600 6.018736 4.291037 1.842905 19 O 6.442346 2.618218 7.187341 5.285524 2.607758 11 12 13 14 15 11 C 0.000000 12 H 2.744924 0.000000 13 H 4.684777 2.483519 0.000000 14 H 1.108700 2.453196 4.761490 0.000000 15 O 1.432608 3.840617 5.585691 1.996150 0.000000 16 H 1.106718 3.424501 5.326923 1.803698 2.084907 17 H 3.945913 5.550219 5.902957 5.012314 3.648038 18 S 2.700180 5.062166 6.315759 3.575724 1.682130 19 O 3.430495 6.072031 7.494777 4.274279 2.576488 16 17 18 19 16 H 0.000000 17 H 4.075132 0.000000 18 S 2.973294 2.418263 0.000000 19 O 3.243532 3.081946 1.463673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163706 0.6910560 0.5687999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636044296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788316696910E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021244 0.000027173 0.000077390 2 6 0.000056255 0.000018544 -0.000064509 3 6 0.000000923 -0.000018741 -0.000104857 4 6 0.000011404 -0.000012233 -0.000048058 5 6 -0.000018175 -0.000009562 0.000095375 6 6 0.000022425 0.000023276 0.000158158 7 1 0.000011201 -0.000023892 -0.000056443 8 1 -0.000000066 0.000004589 0.000010709 9 1 0.000008082 0.000006718 -0.000011008 10 6 -0.000018551 -0.000093508 -0.000172064 11 6 -0.000019906 -0.000025147 -0.000116996 12 1 -0.000005431 -0.000005279 0.000013373 13 1 -0.000013967 -0.000003080 0.000025560 14 1 -0.000001694 -0.000004036 -0.000012057 15 8 0.000002293 -0.000091011 -0.000180980 16 1 -0.000003939 0.000001173 -0.000013511 17 1 0.000004655 0.000038801 -0.000023392 18 16 -0.000303489 0.000007884 0.000177585 19 8 0.000246735 0.000158331 0.000245724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303489 RMS 0.000087522 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073261900 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99285 # 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 2.998270 -1.055788 -0.162314 2 6 0 1.710202 -1.556270 0.035759 3 6 0 0.634608 -0.676654 0.240661 4 6 0 0.865771 0.713394 0.231349 5 6 0 2.160184 1.207356 0.028979 6 6 0 3.225845 0.324991 -0.161609 7 1 0 -0.972845 -1.147949 1.573564 8 1 0 3.829109 -1.742977 -0.317493 9 1 0 1.541952 -2.631497 0.037038 10 6 0 -0.731200 -1.197427 0.489249 11 6 0 -0.305146 1.642366 0.384182 12 1 0 2.337167 2.282273 0.016655 13 1 0 4.231938 0.711364 -0.314535 14 1 0 -0.080420 2.686629 0.087140 15 8 0 -1.324482 1.259959 -0.547076 16 1 0 -0.717779 1.640608 1.411133 17 1 0 -0.834657 -2.266770 0.228290 18 16 0 -2.015491 -0.270154 -0.452252 19 8 0 -3.156348 -0.241776 0.464630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404497 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807066 2.423885 1.396612 7 H 4.334919 3.119345 2.140714 2.940518 4.212965 8 H 1.089312 2.156250 3.413710 3.887976 3.407318 9 H 2.154869 1.088312 2.164750 3.418080 3.888324 10 C 3.788607 2.508956 1.482711 2.503611 3.788790 11 C 4.300146 3.796616 2.506310 1.502462 2.528489 12 H 3.407601 3.889455 3.421130 2.161592 1.089459 13 H 2.160540 3.409402 3.895589 3.410142 2.157817 14 H 4.852448 4.605557 3.441875 2.193109 2.685505 15 O 4.919036 4.180927 2.865141 2.387862 3.532351 16 H 4.853382 4.243439 2.927228 2.181570 3.221914 17 H 4.038611 2.649186 2.165032 3.431158 4.591116 18 S 5.083216 3.971528 2.769187 3.120312 4.455433 19 O 6.239792 5.059164 3.822386 4.140557 5.527684 6 7 8 9 10 6 C 0.000000 7 H 4.775916 0.000000 8 H 2.159796 5.195086 0.000000 9 H 3.408192 3.299399 2.479162 0.000000 10 C 4.289472 1.112017 4.663139 2.725485 0.000000 11 C 3.808052 3.105851 5.389337 4.668852 2.873497 12 H 2.156961 5.014635 4.305831 4.977742 4.663318 13 H 1.088528 5.840524 2.487181 4.305153 5.377944 14 H 4.070700 4.208309 5.921955 5.560311 3.958674 15 O 4.661354 3.227814 5.969073 4.868373 2.732161 16 H 4.444832 2.804905 5.925452 5.024480 2.984041 17 H 4.832900 1.755169 4.724717 2.412026 1.105575 18 S 5.283017 2.441632 6.028824 4.297760 1.842733 19 O 6.437840 2.611239 7.187623 5.288442 2.606765 11 12 13 14 15 11 C 0.000000 12 H 2.743424 0.000000 13 H 4.684026 2.483465 0.000000 14 H 1.108702 2.452183 4.760194 0.000000 15 O 1.432662 3.843252 5.588276 1.996323 0.000000 16 H 1.106751 3.418918 5.323638 1.803703 2.085082 17 H 3.947914 5.549689 5.902061 5.012480 3.644028 18 S 2.698635 5.067582 6.325560 3.574634 1.681586 19 O 3.418452 6.062195 7.490150 4.263729 2.575751 16 17 18 19 16 H 0.000000 17 H 4.084162 0.000000 18 S 2.967705 2.417433 0.000000 19 O 3.222710 3.089775 1.463910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186855 0.6905417 0.5684727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668075683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.788717391738E-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=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-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 0.000012282 0.000021632 0.000066532 2 6 0.000050076 0.000018022 -0.000052226 3 6 -0.000000033 -0.000016084 -0.000086365 4 6 0.000013331 -0.000009132 -0.000041818 5 6 -0.000019482 -0.000011244 0.000078099 6 6 0.000015204 0.000018106 0.000131434 7 1 0.000010969 -0.000020146 -0.000056847 8 1 -0.000001300 0.000003960 0.000009301 9 1 0.000007357 0.000006518 -0.000008965 10 6 -0.000020415 -0.000080964 -0.000142719 11 6 -0.000015362 -0.000020868 -0.000098292 12 1 -0.000005340 -0.000005305 0.000010946 13 1 -0.000014727 -0.000003749 0.000021554 14 1 -0.000001425 -0.000003792 -0.000010272 15 8 -0.000003790 -0.000076207 -0.000146539 16 1 -0.000002883 0.000001228 -0.000011577 17 1 0.000004159 0.000042048 -0.000017922 18 16 -0.000260049 0.000007514 0.000170742 19 8 0.000231429 0.000128460 0.000184935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260049 RMS 0.000074707 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 = 0.089839477 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26215 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 2.765949 -1.139677 -0.433585 2 6 0 1.614110 -1.555132 0.141604 3 6 0 0.632010 -0.606638 0.667644 4 6 0 0.934191 0.819721 0.535340 5 6 0 2.180734 1.198915 -0.125811 6 6 0 3.058455 0.273269 -0.575681 7 1 0 -1.201696 -0.464794 1.803808 8 1 0 3.505584 -1.848019 -0.807121 9 1 0 1.384853 -2.614258 0.252809 10 6 0 -0.573470 -1.047365 1.138060 11 6 0 0.021002 1.772276 0.884853 12 1 0 2.377997 2.266481 -0.230803 13 1 0 3.995324 0.552828 -1.052454 14 1 0 0.134679 2.813533 0.607950 15 8 0 -1.424144 1.184635 -0.548327 16 1 0 -0.820975 1.595809 1.544132 17 1 0 -0.834493 -2.097655 1.157321 18 16 0 -1.942503 -0.165594 -0.591623 19 8 0 -3.208455 -0.652938 -0.150330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459783 1.463174 0.000000 4 C 2.851910 2.501448 1.464007 0.000000 5 C 2.430270 2.824420 2.507616 1.461089 0.000000 6 C 1.449885 2.437966 2.864913 2.458754 1.352625 7 H 4.604737 3.446813 2.161820 2.796606 4.234642 8 H 1.090109 2.136244 3.460258 3.940952 3.391639 9 H 2.133766 1.089346 2.183896 3.474929 3.913703 10 C 3.691925 2.456880 1.367009 2.474333 3.772107 11 C 4.213370 3.763251 2.465713 1.365077 2.452474 12 H 3.434172 3.914963 3.480013 2.182812 1.090703 13 H 2.181498 3.396977 3.951579 3.458736 2.137482 14 H 4.861712 4.635885 3.456656 2.149367 2.707719 15 O 4.792961 4.148893 2.985802 2.620924 3.629583 16 H 4.925472 4.221984 2.780318 2.168083 3.457817 17 H 4.051159 2.705858 2.147917 3.467879 4.648161 18 S 4.810753 3.888179 2.899723 3.242879 4.368061 19 O 6.000888 4.914907 3.926881 4.449762 5.698537 6 7 8 9 10 6 C 0.000000 7 H 4.935138 0.000000 8 H 2.180218 5.557765 0.000000 9 H 3.438772 3.703516 2.491601 0.000000 10 C 4.227512 1.085024 4.589495 2.659672 0.000000 11 C 3.688672 2.709972 5.302040 4.636944 2.892730 12 H 2.134211 4.941023 4.304962 5.004181 4.643977 13 H 1.087745 6.016877 2.462539 4.306821 5.313459 14 H 4.049986 3.736764 5.924145 5.581217 3.960937 15 O 4.574388 2.881430 5.793633 4.792063 2.923931 16 H 4.614401 2.111508 6.008948 4.925227 2.685614 17 H 4.876435 1.794162 4.770495 2.451635 1.082410 18 S 5.020203 2.525154 5.706019 4.216672 2.375621 19 O 6.349247 2.807335 6.851125 5.010765 2.959504 11 12 13 14 15 11 C 0.000000 12 H 2.654121 0.000000 13 H 4.586442 2.495488 0.000000 14 H 1.083427 2.456675 4.772034 0.000000 15 O 2.118437 3.965790 5.479412 2.533815 0.000000 16 H 1.083842 3.719358 5.570171 1.809023 2.216137 17 H 3.972716 5.593984 5.935933 5.035957 3.745710 18 S 3.129005 4.971107 5.998857 3.824769 1.446959 19 O 4.169251 6.303803 7.359492 4.875239 2.592073 16 17 18 19 16 H 0.000000 17 H 3.713688 0.000000 18 S 2.986941 2.831845 0.000000 19 O 3.691629 3.071294 1.426491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974192 0.6882017 0.5905263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9633852276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= -0.008559 0.007191 0.006253 Rot= 0.999979 0.005723 -0.002460 0.001788 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) = -0.387074857889E-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=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-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=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-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 0.000079638 0.000010630 -0.000124720 2 6 -0.000057485 -0.000053392 -0.000015027 3 6 0.000391229 0.000075423 0.000132650 4 6 0.000494296 -0.000081057 0.000209936 5 6 0.000122014 0.000083034 0.000062408 6 6 0.000090692 -0.000132770 -0.000126225 7 1 0.000081406 -0.000062732 -0.000020551 8 1 -0.000001695 -0.000001200 -0.000015637 9 1 0.000000621 -0.000007170 -0.000016639 10 6 0.000563204 -0.000324943 0.001382458 11 6 0.000905069 0.000628070 0.001395534 12 1 0.000022630 0.000002165 -0.000011692 13 1 -0.000001157 -0.000012091 -0.000024949 14 1 0.000209737 0.000051428 0.000268986 15 8 -0.001254315 0.000178586 -0.001503050 16 1 0.000166156 0.000089591 -0.000069300 17 1 0.000087868 -0.000032449 0.000155865 18 16 -0.001739209 0.000008696 -0.001565761 19 8 -0.000160699 -0.000419819 -0.000114285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739209 RMS 0.000526887 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 = 0.000004135 at pt 20 Maximum DWI gradient std dev = 0.076610667 at pt 19 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 2.765801 -1.140780 -0.434677 2 6 0 1.614959 -1.555851 0.140533 3 6 0 0.632796 -0.607437 0.670722 4 6 0 0.936455 0.822296 0.538833 5 6 0 2.183818 1.199194 -0.125872 6 6 0 3.059081 0.273319 -0.576918 7 1 0 -1.201347 -0.462359 1.803292 8 1 0 3.505359 -1.848535 -0.809329 9 1 0 1.384846 -2.614940 0.250999 10 6 0 -0.563200 -1.050602 1.152862 11 6 0 0.036218 1.777393 0.900076 12 1 0 2.381224 2.266719 -0.231464 13 1 0 3.995453 0.551363 -1.055708 14 1 0 0.157235 2.820814 0.635658 15 8 0 -1.436046 1.183137 -0.560924 16 1 0 -0.819822 1.598897 1.539564 17 1 0 -0.825316 -2.100401 1.173887 18 16 0 -1.949343 -0.164024 -0.598222 19 8 0 -3.209891 -0.656683 -0.151370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351883 0.000000 3 C 2.460908 1.464661 0.000000 4 C 2.854452 2.504914 1.467563 0.000000 5 C 2.430955 2.825747 2.510806 1.462805 0.000000 6 C 1.451180 2.438460 2.866914 2.460044 1.351582 7 H 4.605108 3.448488 2.160519 2.796318 4.235773 8 H 1.090059 2.135770 3.461573 3.943367 3.391495 9 H 2.133151 1.089414 2.184448 3.478289 3.915099 10 C 3.689263 2.454478 1.363548 2.476640 3.773970 11 C 4.212828 3.765613 2.468993 1.361299 2.449300 12 H 3.435148 3.916323 3.483061 2.183363 1.090746 13 H 2.181988 3.396777 3.953586 3.460265 2.136891 14 H 4.862557 4.639537 3.461257 2.147239 2.704925 15 O 4.803337 4.159655 3.000536 2.639779 3.645949 16 H 4.925460 4.223492 2.780809 2.165429 3.457643 17 H 4.050243 2.705419 2.146673 3.471208 4.650977 18 S 4.818026 3.897074 2.911061 3.254774 4.377727 19 O 6.001958 4.916593 3.929950 4.456001 5.704123 6 7 8 9 10 6 C 0.000000 7 H 4.935369 0.000000 8 H 2.180699 5.558808 0.000000 9 H 3.439557 3.705619 2.491635 0.000000 10 C 4.226799 1.084583 4.586945 2.656199 0.000000 11 C 3.685302 2.713643 5.301355 4.640333 2.901855 12 H 2.133652 4.941955 4.304988 5.005610 4.646570 13 H 1.087814 6.017329 2.461789 4.306764 5.312758 14 H 4.047318 3.740099 5.924588 5.585912 3.971699 15 O 4.586305 2.890027 5.802605 4.800212 2.947628 16 H 4.613301 2.112792 6.009100 4.927209 2.689840 17 H 4.877336 1.794640 4.769835 2.449753 1.082231 18 S 5.027528 2.532937 5.712785 4.224331 2.402854 19 O 6.351851 2.809398 6.851861 5.010816 2.976771 11 12 13 14 15 11 C 0.000000 12 H 2.649316 0.000000 13 H 4.582989 2.495508 0.000000 14 H 1.083185 2.450520 4.768967 0.000000 15 O 2.157597 3.981739 5.490458 2.579213 0.000000 16 H 1.083333 3.718767 5.569528 1.806867 2.228147 17 H 3.981771 5.597200 5.936561 5.047123 3.763533 18 S 3.155384 4.979642 6.005137 3.856085 1.442119 19 O 4.191359 6.309775 7.361670 4.904074 2.588281 16 17 18 19 16 H 0.000000 17 H 3.717332 0.000000 18 S 2.992297 2.855409 0.000000 19 O 3.695853 3.086556 1.425262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829616 0.6852980 0.5889717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5804109447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000382 0.000091 0.000337 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) = -0.422744548814E-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=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 0.000042952 -0.000073881 -0.000187593 2 6 0.000022650 -0.000080401 -0.000084725 3 6 0.000353205 0.000025419 0.000338274 4 6 0.000534023 0.000120316 0.000422206 5 6 0.000333239 0.000067037 0.000062892 6 6 0.000119322 -0.000099786 -0.000188492 7 1 0.000065513 -0.000028207 -0.000001366 8 1 -0.000004294 -0.000005102 -0.000028193 9 1 -0.000000545 -0.000007794 -0.000022942 10 6 0.001162392 -0.000416538 0.002058252 11 6 0.001747375 0.000802996 0.002080761 12 1 0.000038693 0.000001841 -0.000009156 13 1 -0.000001063 -0.000018473 -0.000038908 14 1 0.000284808 0.000047335 0.000368506 15 8 -0.002051596 -0.000007425 -0.002297202 16 1 0.000129806 0.000087235 -0.000062717 17 1 0.000125103 -0.000038223 0.000224389 18 16 -0.002643326 0.000337930 -0.002442186 19 8 -0.000258255 -0.000714280 -0.000191800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643326 RMS 0.000818995 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039177810 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 2.765683 -1.141839 -0.435980 2 6 0 1.615766 -1.556435 0.139560 3 6 0 0.633985 -0.607962 0.673867 4 6 0 0.939145 0.824623 0.542456 5 6 0 2.187057 1.199388 -0.125644 6 6 0 3.059824 0.273179 -0.578256 7 1 0 -1.199969 -0.460089 1.804149 8 1 0 3.504872 -1.849186 -0.811989 9 1 0 1.384687 -2.615466 0.249132 10 6 0 -0.553082 -1.053350 1.167732 11 6 0 0.050936 1.782226 0.915081 12 1 0 2.384744 2.266839 -0.231827 13 1 0 3.995549 0.549827 -1.059254 14 1 0 0.180232 2.827705 0.663943 15 8 0 -1.447728 1.182124 -0.573483 16 1 0 -0.817568 1.602396 1.536453 17 1 0 -0.815450 -2.102859 1.191588 18 16 0 -1.956491 -0.162528 -0.605003 19 8 0 -3.211455 -0.660863 -0.152431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351090 0.000000 3 C 2.461893 1.465940 0.000000 4 C 2.856668 2.507903 1.470609 0.000000 5 C 2.431555 2.826883 2.513517 1.464272 0.000000 6 C 1.452252 2.438862 2.868608 2.461171 1.350720 7 H 4.605362 3.449812 2.159350 2.796098 4.236734 8 H 1.090011 2.135385 3.462715 3.945470 3.391388 9 H 2.132628 1.089472 2.184954 3.481200 3.916295 10 C 3.686994 2.452374 1.360662 2.478808 3.775713 11 C 4.212525 3.767862 2.472070 1.358222 2.446593 12 H 3.435968 3.917484 3.485674 2.183863 1.090782 13 H 2.182378 3.396595 3.955287 3.461588 2.136399 14 H 4.863298 4.642890 3.465516 2.145471 2.702260 15 O 4.813787 4.170508 3.015596 2.659001 3.662311 16 H 4.925546 4.225002 2.781501 2.163100 3.457275 17 H 4.049327 2.704839 2.145603 3.474208 4.653492 18 S 4.825613 3.906197 2.923095 3.267390 4.387891 19 O 6.003159 4.918269 3.933570 4.462848 5.710095 6 7 8 9 10 6 C 0.000000 7 H 4.935522 0.000000 8 H 2.181085 5.559614 0.000000 9 H 3.440192 3.707314 2.491656 0.000000 10 C 4.226256 1.084181 4.584718 2.653108 0.000000 11 C 3.682483 2.717201 5.300905 4.643497 2.910182 12 H 2.133173 4.942824 4.304990 5.006829 4.649004 13 H 1.087876 6.017675 2.461131 4.306687 5.312220 14 H 4.044838 3.743610 5.924940 5.590250 3.981726 15 O 4.598285 2.900238 5.811538 4.808426 2.971458 16 H 4.612264 2.114648 6.009333 4.929247 2.694233 17 H 4.878078 1.794932 4.769052 2.447773 1.082070 18 S 5.035273 2.542612 5.719628 4.232011 2.430166 19 O 6.354738 2.813288 6.852458 5.010613 2.993964 11 12 13 14 15 11 C 0.000000 12 H 2.645167 0.000000 13 H 4.580041 2.495488 0.000000 14 H 1.082966 2.444759 4.766002 0.000000 15 O 2.195891 3.997647 5.501367 2.624769 0.000000 16 H 1.082932 3.717943 5.568814 1.805066 2.241776 17 H 3.990108 5.600144 5.937065 5.057693 3.782375 18 S 3.181585 4.988728 6.011703 3.888098 1.438028 19 O 4.213248 6.316264 7.364034 4.933571 2.585463 16 17 18 19 16 H 0.000000 17 H 3.721270 0.000000 18 S 2.999656 2.880034 0.000000 19 O 3.702076 3.102672 1.424111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685379 0.6822970 0.5873730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1904584958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.470395190729E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-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=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030765 -0.000112532 -0.000254451 2 6 0.000058593 -0.000075313 -0.000106663 3 6 0.000397072 0.000034152 0.000456265 4 6 0.000627519 0.000191193 0.000556084 5 6 0.000471618 0.000048068 0.000110014 6 6 0.000154307 -0.000113719 -0.000238650 7 1 0.000072271 -0.000012430 0.000022580 8 1 -0.000009138 -0.000008889 -0.000040705 9 1 -0.000003054 -0.000006196 -0.000027139 10 6 0.001455239 -0.000391155 0.002442160 11 6 0.002115075 0.000856387 0.002419288 12 1 0.000051410 0.000000180 -0.000003778 13 1 -0.000001296 -0.000022820 -0.000050494 14 1 0.000329235 0.000044371 0.000427287 15 8 -0.002432521 0.000010964 -0.002716717 16 1 0.000128785 0.000088787 -0.000041947 17 1 0.000151986 -0.000034716 0.000272735 18 16 -0.003258352 0.000467071 -0.002988715 19 8 -0.000339514 -0.000963404 -0.000237154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258352 RMS 0.000986112 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021768649 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # 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 2.765573 -1.142879 -0.437554 2 6 0 1.616546 -1.556873 0.138687 3 6 0 0.635609 -0.608200 0.677141 4 6 0 0.942320 0.826725 0.546260 5 6 0 2.190546 1.199481 -0.125060 6 6 0 3.060712 0.272834 -0.579714 7 1 0 -1.197523 -0.457712 1.806381 8 1 0 3.504053 -1.850008 -0.815229 9 1 0 1.384359 -2.615816 0.247235 10 6 0 -0.543106 -1.055453 1.182664 11 6 0 0.065109 1.786672 0.929797 12 1 0 2.388702 2.266826 -0.231718 13 1 0 3.995638 0.548189 -1.063124 14 1 0 0.203250 2.834043 0.692412 15 8 0 -1.459207 1.181592 -0.585954 16 1 0 -0.814183 1.606053 1.534936 17 1 0 -0.805070 -2.104814 1.210323 18 16 0 -1.963992 -0.161069 -0.611978 19 8 0 -3.213139 -0.665585 -0.153539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462758 1.467021 0.000000 4 C 2.858581 2.510426 1.473164 0.000000 5 C 2.432069 2.827813 2.515764 1.465499 0.000000 6 C 1.453120 2.439169 2.870023 2.462153 1.350028 7 H 4.605521 3.450846 2.158286 2.795820 4.237424 8 H 1.089965 2.135081 3.463702 3.947281 3.391315 9 H 2.132190 1.089520 2.185399 3.483663 3.917274 10 C 3.685120 2.450593 1.358292 2.480744 3.777264 11 C 4.212414 3.769895 2.474817 1.355765 2.444382 12 H 3.436639 3.918431 3.487856 2.184299 1.090810 13 H 2.182684 3.396427 3.956710 3.462723 2.136001 14 H 4.863973 4.645876 3.469323 2.144041 2.699888 15 O 4.824309 4.181453 3.031009 2.678651 3.678782 16 H 4.925647 4.226352 2.782197 2.161049 3.456774 17 H 4.048495 2.704231 2.144689 3.476819 4.655677 18 S 4.833546 3.915613 2.935930 3.280839 4.398679 19 O 6.004455 4.919924 3.937790 4.470408 5.716564 6 7 8 9 10 6 C 0.000000 7 H 4.935555 0.000000 8 H 2.181393 5.560229 0.000000 9 H 3.440684 3.708701 2.491666 0.000000 10 C 4.225852 1.083780 4.582837 2.650449 0.000000 11 C 3.680213 2.720275 5.300651 4.646312 2.917454 12 H 2.132769 4.943477 4.304976 5.007824 4.651184 13 H 1.087930 6.017874 2.460581 4.306594 5.311819 14 H 4.042671 3.746831 5.925253 5.594119 3.990686 15 O 4.610374 2.911883 5.820405 4.816677 2.995266 16 H 4.611294 2.116543 6.009559 4.931119 2.698368 17 H 4.878700 1.795062 4.768263 2.445866 1.081919 18 S 5.043507 2.554200 5.726548 4.239751 2.457556 19 O 6.357945 2.819080 6.852837 5.010091 3.011065 11 12 13 14 15 11 C 0.000000 12 H 2.641733 0.000000 13 H 4.577623 2.495434 0.000000 14 H 1.082784 2.439662 4.763322 0.000000 15 O 2.233195 4.013679 5.512188 2.669939 0.000000 16 H 1.082576 3.717010 5.568067 1.803601 2.257076 17 H 3.997445 5.602758 5.937490 5.067272 3.801969 18 S 3.207494 4.998522 6.018619 3.920341 1.434652 19 O 4.234867 6.323431 7.366618 4.963340 2.583665 16 17 18 19 16 H 0.000000 17 H 3.725049 0.000000 18 S 3.008990 2.905516 0.000000 19 O 3.710293 3.119342 1.423050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542234 0.6791885 0.5857280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948012275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.523983356993E-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=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-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 0.000016638 -0.000134858 -0.000314147 2 6 0.000077843 -0.000057304 -0.000108129 3 6 0.000441949 0.000057098 0.000535323 4 6 0.000703602 0.000221092 0.000642356 5 6 0.000571282 0.000025245 0.000166908 6 6 0.000182618 -0.000132394 -0.000271147 7 1 0.000079379 0.000001474 0.000045764 8 1 -0.000014976 -0.000012136 -0.000051932 9 1 -0.000005837 -0.000003609 -0.000028524 10 6 0.001585013 -0.000300654 0.002594490 11 6 0.002242321 0.000824226 0.002521686 12 1 0.000061531 -0.000001774 0.000004214 13 1 -0.000001250 -0.000025641 -0.000057814 14 1 0.000341369 0.000033716 0.000445196 15 8 -0.002579221 0.000055369 -0.002874504 16 1 0.000127658 0.000085481 -0.000015255 17 1 0.000165591 -0.000025752 0.000297716 18 16 -0.003611739 0.000539694 -0.003265429 19 8 -0.000383769 -0.001149272 -0.000266773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611739 RMS 0.001062870 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015074990 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07693 # 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 2.765429 -1.143920 -0.439418 2 6 0 1.617303 -1.557176 0.137918 3 6 0 0.637640 -0.608173 0.680599 4 6 0 0.945967 0.828654 0.550275 5 6 0 2.194322 1.199480 -0.124119 6 6 0 3.061741 0.272306 -0.581281 7 1 0 -1.194144 -0.455078 1.809786 8 1 0 3.502859 -1.851002 -0.819099 9 1 0 1.383865 -2.615999 0.245356 10 6 0 -0.533262 -1.056883 1.197573 11 6 0 0.078797 1.790720 0.944203 12 1 0 2.393157 2.266692 -0.231054 13 1 0 3.995749 0.546436 -1.067261 14 1 0 0.225902 2.839729 0.720569 15 8 0 -1.470547 1.181431 -0.598308 16 1 0 -0.809790 1.609706 1.534923 17 1 0 -0.794392 -2.106178 1.229757 18 16 0 -1.971822 -0.159612 -0.619112 19 8 0 -3.214899 -0.670838 -0.154711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860241 2.512551 1.475304 0.000000 5 C 2.432509 2.828563 2.517625 1.466529 0.000000 6 C 1.453829 2.439396 2.871210 2.463014 1.349468 7 H 4.605610 3.451665 2.157298 2.795427 4.237836 8 H 1.089920 2.134839 3.464563 3.948852 3.391269 9 H 2.131819 1.089560 2.185784 3.485737 3.918064 10 C 3.683569 2.449100 1.356324 2.482411 3.778593 11 C 4.212423 3.771671 2.477192 1.353786 2.442606 12 H 3.437190 3.919191 3.489670 2.184671 1.090831 13 H 2.182928 3.396270 3.957908 3.463703 2.135679 14 H 4.864589 4.648468 3.472629 2.142876 2.697887 15 O 4.834873 4.192471 3.046759 2.698747 3.695463 16 H 4.925715 4.227475 2.782788 2.159226 3.456211 17 H 4.047767 2.703662 2.143901 3.479050 4.657550 18 S 4.841766 3.925315 2.949533 3.295092 4.410092 19 O 6.005763 4.921524 3.942553 4.478648 5.723522 6 7 8 9 10 6 C 0.000000 7 H 4.935468 0.000000 8 H 2.181645 5.560708 0.000000 9 H 3.441061 3.709872 2.491670 0.000000 10 C 4.225531 1.083392 4.581252 2.648195 0.000000 11 C 3.678402 2.722723 5.300526 4.648737 2.923638 12 H 2.132426 4.943863 4.304955 5.008623 4.653070 13 H 1.087978 6.017925 2.460128 4.306494 5.311502 14 H 4.040849 3.749490 5.925537 5.597470 3.998431 15 O 4.622600 2.924633 5.829165 4.824926 3.018898 16 H 4.610391 2.118162 6.009730 4.932716 2.702031 17 H 4.879222 1.795095 4.767525 2.444129 1.081778 18 S 5.052201 2.567417 5.733491 4.247561 2.484934 19 O 6.361422 2.826526 6.852917 5.009225 3.028016 11 12 13 14 15 11 C 0.000000 12 H 2.638947 0.000000 13 H 4.575669 2.495361 0.000000 14 H 1.082623 2.435355 4.761017 0.000000 15 O 2.269590 4.029997 5.523001 2.714282 0.000000 16 H 1.082267 3.716069 5.567325 1.802439 2.273916 17 H 4.003725 5.605036 5.937854 5.075655 3.821961 18 S 3.233077 5.009050 6.025881 3.952314 1.431819 19 O 4.256208 6.331287 7.369393 4.992925 2.582720 16 17 18 19 16 H 0.000000 17 H 3.728426 0.000000 18 S 3.020046 2.931514 0.000000 19 O 3.720255 3.136209 1.422062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401025 0.6759865 0.5840446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3964715751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.579531711247E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=7.32D-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=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000820 -0.000146759 -0.000365353 2 6 0.000086006 -0.000035685 -0.000097148 3 6 0.000483325 0.000084705 0.000587858 4 6 0.000762672 0.000226616 0.000694460 5 6 0.000641475 0.000003912 0.000223450 6 6 0.000203853 -0.000150660 -0.000288905 7 1 0.000085399 0.000013421 0.000064432 8 1 -0.000021172 -0.000014653 -0.000061656 9 1 -0.000008409 -0.000000860 -0.000027823 10 6 0.001606270 -0.000183051 0.002592924 11 6 0.002223034 0.000747827 0.002478122 12 1 0.000069625 -0.000003598 0.000013356 13 1 -0.000000828 -0.000027440 -0.000061461 14 1 0.000331775 0.000022028 0.000434330 15 8 -0.002586041 0.000102891 -0.002864198 16 1 0.000126709 0.000078808 0.000011097 17 1 0.000168411 -0.000014258 0.000304129 18 16 -0.003773697 0.000574541 -0.003351257 19 8 -0.000397589 -0.001277784 -0.000286355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773697 RMS 0.001080193 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754041 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34619 # 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 2.765212 -1.144976 -0.441592 2 6 0 1.618040 -1.557359 0.137258 3 6 0 0.640066 -0.607902 0.684286 4 6 0 0.950085 0.830449 0.554524 5 6 0 2.198419 1.199393 -0.122818 6 6 0 3.062907 0.271609 -0.582945 7 1 0 -1.189946 -0.452078 1.814190 8 1 0 3.501246 -1.852165 -0.823652 9 1 0 1.383211 -2.616025 0.243537 10 6 0 -0.523555 -1.057632 1.212382 11 6 0 0.092052 1.794378 0.958273 12 1 0 2.398166 2.266448 -0.229767 13 1 0 3.995912 0.544550 -1.071608 14 1 0 0.247889 2.844737 0.747996 15 8 0 -1.481816 1.181567 -0.610518 16 1 0 -0.804479 1.613240 1.536328 17 1 0 -0.783621 -2.106889 1.249570 18 16 0 -1.979954 -0.158138 -0.626371 19 8 0 -3.216696 -0.676609 -0.155961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861684 2.514339 1.477093 0.000000 5 C 2.432887 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439560 2.872207 2.463769 1.349015 7 H 4.605642 3.452323 2.156364 2.794882 4.237968 8 H 1.089877 2.134648 3.465316 3.950216 3.391243 9 H 2.131505 1.089594 2.186111 3.487477 3.918698 10 C 3.682288 2.447866 1.354679 2.483796 3.779691 11 C 4.212506 3.773174 2.479180 1.352180 2.441218 12 H 3.437646 3.919796 3.491174 2.184981 1.090845 13 H 2.183126 3.396123 3.958915 3.464550 2.135416 14 H 4.865166 4.650673 3.475425 2.141930 2.696301 15 O 4.845470 4.203569 3.062858 2.719328 3.712452 16 H 4.925709 4.228320 2.783192 2.157590 3.455637 17 H 4.047162 2.703183 2.143221 3.480917 4.659133 18 S 4.850216 3.935291 2.963885 3.310128 4.422133 19 O 6.007010 4.923045 3.947828 4.487546 5.730964 6 7 8 9 10 6 C 0.000000 7 H 4.935255 0.000000 8 H 2.181856 5.561091 0.000000 9 H 3.441349 3.710896 2.491675 0.000000 10 C 4.225256 1.083026 4.579927 2.646319 0.000000 11 C 3.676977 2.724459 5.300484 4.650762 2.928737 12 H 2.132135 4.943955 4.304934 5.009261 4.654648 13 H 1.088019 6.017825 2.459759 4.306396 5.311231 14 H 4.039396 3.751417 5.925816 5.600300 4.004905 15 O 4.635007 2.938228 5.837796 4.833165 3.042242 16 H 4.609552 2.119276 6.009808 4.933961 2.705072 17 H 4.879667 1.795076 4.766888 2.442638 1.081646 18 S 5.061326 2.582024 5.740401 4.255447 2.512210 19 O 6.365127 2.835423 6.852626 5.008001 3.044758 11 12 13 14 15 11 C 0.000000 12 H 2.636750 0.000000 13 H 4.574124 2.495281 0.000000 14 H 1.082477 2.431898 4.759149 0.000000 15 O 2.305147 4.046752 5.533886 2.757458 0.000000 16 H 1.082001 3.715199 5.566613 1.801535 2.292177 17 H 4.008933 5.606986 5.938176 5.082735 3.842049 18 S 3.258317 5.020344 6.033488 3.983645 1.429406 19 O 4.277278 6.339850 7.372336 5.021988 2.582488 16 17 18 19 16 H 0.000000 17 H 3.731223 0.000000 18 S 3.032621 2.957701 0.000000 19 O 3.731761 3.152947 1.421136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262282 0.6727027 0.5823268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9975284178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.634519999426E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-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 -0.000021485 -0.000152365 -0.000406801 2 6 0.000087649 -0.000015531 -0.000079525 3 6 0.000516578 0.000110288 0.000622005 4 6 0.000803908 0.000220059 0.000722228 5 6 0.000689271 -0.000013957 0.000273513 6 6 0.000217912 -0.000165213 -0.000294581 7 1 0.000089131 0.000023595 0.000077712 8 1 -0.000027272 -0.000016361 -0.000069686 9 1 -0.000010523 0.000001621 -0.000025687 10 6 0.001559675 -0.000062748 0.002492089 11 6 0.002122160 0.000654334 0.002347846 12 1 0.000075964 -0.000005145 0.000022514 13 1 -0.000000095 -0.000028504 -0.000062170 14 1 0.000308961 0.000012146 0.000404805 15 8 -0.002515034 0.000142000 -0.002749758 16 1 0.000124487 0.000070086 0.000034117 17 1 0.000163080 -0.000002420 0.000296536 18 16 -0.003796017 0.000583864 -0.003306104 19 8 -0.000388353 -0.001355748 -0.000299052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796017 RMS 0.001059478 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= -0.0000085481 Current lowest Hessian eigenvalue = 0.0000446053 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009890939 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61546 # 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 2.764888 -1.146058 -0.444088 2 6 0 1.618761 -1.557437 0.136714 3 6 0 0.642877 -0.607408 0.688239 4 6 0 0.954668 0.832146 0.559025 5 6 0 2.202861 1.199232 -0.121158 6 6 0 3.064206 0.270755 -0.584693 7 1 0 -1.185033 -0.448650 1.819435 8 1 0 3.499176 -1.853491 -0.828926 9 1 0 1.382405 -2.615910 0.241817 10 6 0 -0.513995 -1.057711 1.227015 11 6 0 0.104926 1.797677 0.971981 12 1 0 2.403776 2.266106 -0.227809 13 1 0 3.996147 0.542517 -1.076114 14 1 0 0.269010 2.849096 0.774356 15 8 0 -1.493083 1.181944 -0.622556 16 1 0 -0.798339 1.616587 1.539041 17 1 0 -0.772942 -2.106918 1.269454 18 16 0 -1.988360 -0.156642 -0.633722 19 8 0 -3.218497 -0.682877 -0.157301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862940 2.515845 1.478589 0.000000 5 C 2.433217 2.829646 2.520441 1.468123 0.000000 6 C 1.454896 2.439678 2.873041 2.464427 1.348647 7 H 4.605626 3.452857 2.155472 2.794171 4.237835 8 H 1.089835 2.134495 3.465972 3.951402 3.391236 9 H 2.131241 1.089621 2.186384 3.488935 3.919210 10 C 3.681232 2.446861 1.353294 2.484903 3.780565 11 C 4.212627 3.774409 2.480793 1.350868 2.440169 12 H 3.438029 3.920282 3.492420 2.185238 1.090854 13 H 2.183287 3.395987 3.959760 3.465279 2.135203 14 H 4.865724 4.652521 3.477731 2.141164 2.695139 15 O 4.856106 4.214769 3.079332 2.740434 3.729839 16 H 4.925606 4.228868 2.783365 2.156110 3.455090 17 H 4.046693 2.702827 2.142635 3.482448 4.660455 18 S 4.858834 3.945519 2.978956 3.325923 4.434800 19 O 6.008135 4.924466 3.953586 4.497080 5.738882 6 7 8 9 10 6 C 0.000000 7 H 4.934917 0.000000 8 H 2.182034 5.561404 0.000000 9 H 3.441571 3.711823 2.491685 0.000000 10 C 4.225001 1.082686 4.578832 2.644793 0.000000 11 C 3.675876 2.725464 5.300493 4.652402 2.932805 12 H 2.131891 4.943750 4.304919 5.009774 4.655928 13 H 1.088055 6.017578 2.459458 4.306304 5.310981 14 H 4.038313 3.752540 5.926112 5.602636 4.010130 15 O 4.647643 2.952465 5.846290 4.841412 3.065221 16 H 4.608770 2.119754 6.009771 4.934821 2.707413 17 H 4.880051 1.795035 4.766385 2.441441 1.081522 18 S 5.070848 2.597803 5.747213 4.263405 2.539295 19 O 6.369022 2.845580 6.851902 5.006417 3.061236 11 12 13 14 15 11 C 0.000000 12 H 2.635078 0.000000 13 H 4.572934 2.495201 0.000000 14 H 1.082341 2.429287 4.757741 0.000000 15 O 2.339937 4.064080 5.544929 2.799238 0.000000 16 H 1.081775 3.714455 5.565946 1.800848 2.311728 17 H 4.013104 5.608626 5.938469 5.088503 3.861984 18 S 3.283213 5.032429 6.041429 4.014083 1.427318 19 O 4.298089 6.349129 7.375426 5.050300 2.582842 16 17 18 19 16 H 0.000000 17 H 3.733338 0.000000 18 S 3.046538 2.983772 0.000000 19 O 3.744634 3.169268 1.420260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126323 0.6693492 0.5805769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994151010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.687420099968E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-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 -0.000043751 -0.000153927 -0.000437761 2 6 0.000085574 0.000001112 -0.000059021 3 6 0.000540032 0.000130980 0.000641720 4 6 0.000828271 0.000207952 0.000732131 5 6 0.000719240 -0.000028026 0.000314452 6 6 0.000225439 -0.000175151 -0.000290856 7 1 0.000090411 0.000031828 0.000085978 8 1 -0.000032929 -0.000017261 -0.000075860 9 1 -0.000012104 0.000003666 -0.000022688 10 6 0.001472537 0.000045658 0.002331660 11 6 0.001980442 0.000560970 0.002170556 12 1 0.000080689 -0.000006428 0.000030888 13 1 0.000000794 -0.000029013 -0.000060727 14 1 0.000279707 0.000005354 0.000365070 15 8 -0.002404687 0.000170916 -0.002575113 16 1 0.000120791 0.000060788 0.000052374 17 1 0.000152250 0.000008234 0.000279300 18 16 -0.003719179 0.000573379 -0.003175664 19 8 -0.000363528 -0.001391032 -0.000306438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719179 RMS 0.001015428 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548069 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88473 # 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 2.764431 -1.147174 -0.446910 2 6 0 1.619467 -1.557428 0.136293 3 6 0 0.646058 -0.606712 0.692481 4 6 0 0.959710 0.833771 0.563790 5 6 0 2.207665 1.199004 -0.119143 6 6 0 3.065633 0.269755 -0.586508 7 1 0 -1.179502 -0.444776 1.825383 8 1 0 3.496625 -1.854971 -0.834942 9 1 0 1.381458 -2.615669 0.240227 10 6 0 -0.504601 -1.057156 1.241400 11 6 0 0.117467 1.800666 0.985301 12 1 0 2.410023 2.265674 -0.225153 13 1 0 3.996474 0.540327 -1.080733 14 1 0 0.289165 2.852877 0.799409 15 8 0 -1.504418 1.182527 -0.634394 16 1 0 -0.791454 1.619730 1.542930 17 1 0 -0.762512 -2.106271 1.289130 18 16 0 -1.997003 -0.155128 -0.641136 19 8 0 -3.220276 -0.689613 -0.158739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864031 2.517115 1.479841 0.000000 5 C 2.433510 2.830043 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 4.605571 3.453295 2.154614 2.793301 4.237464 8 H 1.089795 2.134374 3.466541 3.952433 3.391247 9 H 2.131021 1.089645 2.186609 3.490158 3.919630 10 C 3.680362 2.446057 1.352120 2.485753 3.781233 11 C 4.212767 3.775396 2.482060 1.349789 2.439410 12 H 3.438359 3.920680 3.493454 2.185448 1.090858 13 H 2.183419 3.395864 3.960464 3.465906 2.135029 14 H 4.866278 4.654054 3.479591 2.140545 2.694378 15 O 4.866799 4.226106 3.096210 2.762101 3.747708 16 H 4.925397 4.229125 2.783297 2.154767 3.454593 17 H 4.046360 2.702607 2.142134 3.483678 4.661548 18 S 4.867559 3.955969 2.994700 3.342442 4.448076 19 O 6.009087 4.925775 3.959796 4.507220 5.747259 6 7 8 9 10 6 C 0.000000 7 H 4.934465 0.000000 8 H 2.182186 5.561667 0.000000 9 H 3.441745 3.712683 2.491703 0.000000 10 C 4.224749 1.082376 4.577938 2.643582 0.000000 11 C 3.675045 2.725781 5.300536 4.653690 2.935934 12 H 2.131688 4.943271 4.304912 5.010193 4.656931 13 H 1.088087 6.017198 2.459210 4.306223 5.310737 14 H 4.037580 3.752882 5.926444 5.604532 4.014197 15 O 4.660559 2.967185 5.854661 4.849695 3.087786 16 H 4.608042 2.119562 6.009612 4.935300 2.709045 17 H 4.880390 1.794996 4.766034 2.440551 1.081405 18 S 5.080727 2.614559 5.753866 4.271424 2.566099 19 O 6.373070 2.856824 6.850699 5.004480 3.077397 11 12 13 14 15 11 C 0.000000 12 H 2.633864 0.000000 13 H 4.572051 2.495129 0.000000 14 H 1.082212 2.427462 4.756781 0.000000 15 O 2.374030 4.082099 5.556209 2.839507 0.000000 16 H 1.081585 3.713868 5.565337 1.800337 2.332424 17 H 4.016321 5.609985 5.938744 5.093034 3.881566 18 S 3.307781 5.045315 6.049683 4.043492 1.425485 19 O 4.318663 6.359119 7.378639 5.077741 2.583665 16 17 18 19 16 H 0.000000 17 H 3.734746 0.000000 18 S 3.061636 3.009460 0.000000 19 O 3.758712 3.184940 1.419429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993315 0.6659382 0.5787957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2030927639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.737376501485E-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 -0.000065651 -0.000152678 -0.000457799 2 6 0.000081458 0.000013928 -0.000038340 3 6 0.000553107 0.000146056 0.000648887 4 6 0.000837361 0.000193808 0.000728491 5 6 0.000734700 -0.000038818 0.000345495 6 6 0.000227441 -0.000180668 -0.000280193 7 1 0.000089534 0.000037954 0.000090060 8 1 -0.000037886 -0.000017428 -0.000080048 9 1 -0.000013175 0.000005255 -0.000019300 10 6 0.001363495 0.000134751 0.002139988 11 6 0.001823435 0.000477556 0.001972830 12 1 0.000083901 -0.000007530 0.000037987 13 1 0.000001699 -0.000029078 -0.000057846 14 1 0.000248841 0.000001652 0.000321527 15 8 -0.002278404 0.000190938 -0.002370138 16 1 0.000115876 0.000052120 0.000065450 17 1 0.000138260 0.000016859 0.000256234 18 16 -0.003574628 0.000547026 -0.002993927 19 8 -0.000329364 -0.001391702 -0.000309355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574628 RMS 0.000958118 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 = 0.007520744 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15400 # 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 2.763823 -1.148328 -0.450048 2 6 0 1.620157 -1.557344 0.135997 3 6 0 0.649588 -0.605831 0.697014 4 6 0 0.965193 0.835347 0.568820 5 6 0 2.212839 1.198716 -0.116777 6 6 0 3.067180 0.268617 -0.588374 7 1 0 -1.173447 -0.440475 1.831911 8 1 0 3.493580 -1.856595 -0.841689 9 1 0 1.380378 -2.615317 0.238791 10 6 0 -0.495390 -1.056018 1.255475 11 6 0 0.129730 1.803409 0.998212 12 1 0 2.416923 2.265155 -0.221793 13 1 0 3.996903 0.537972 -1.085423 14 1 0 0.308345 2.856176 0.823011 15 8 0 -1.515891 1.183292 -0.646004 16 1 0 -0.783908 1.622695 1.547843 17 1 0 -0.752453 -2.104980 1.308359 18 16 0 -2.005843 -0.153610 -0.648585 19 8 0 -3.222010 -0.696778 -0.160279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864983 2.518191 1.480889 0.000000 5 C 2.433777 2.830378 2.522380 1.469252 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 4.605484 3.453656 2.153785 2.792293 4.236894 8 H 1.089757 2.134276 3.467032 3.953332 3.391272 9 H 2.130839 1.089664 2.186792 3.491186 3.919984 10 C 3.679647 2.445424 1.351119 2.486375 3.781721 11 C 4.212915 3.776168 2.483024 1.348895 2.438892 12 H 3.438648 3.921014 3.494315 2.185621 1.090857 13 H 2.183529 3.395753 3.961045 3.466442 2.134887 14 H 4.866837 4.655320 3.481065 2.140050 2.693970 15 O 4.877581 4.237618 3.113512 2.784356 3.766131 16 H 4.925092 4.229124 2.783011 2.153545 3.454159 17 H 4.046155 2.702520 2.141708 3.484644 4.662444 18 S 4.876330 3.966600 3.011056 3.359638 4.461938 19 O 6.009830 4.926960 3.966421 4.517926 5.756073 6 7 8 9 10 6 C 0.000000 7 H 4.933914 0.000000 8 H 2.182318 5.561895 0.000000 9 H 3.441886 3.713488 2.491730 0.000000 10 C 4.224493 1.082096 4.577216 2.642644 0.000000 11 C 3.674432 2.725498 5.300599 4.654673 2.938244 12 H 2.131520 4.942559 4.304914 5.010546 4.657690 13 H 1.088115 6.016703 2.459003 4.306156 5.310490 14 H 4.037157 3.752532 5.926817 5.606051 4.017248 15 O 4.673809 2.982272 5.862935 4.858052 3.109912 16 H 4.607367 2.118751 6.009345 4.935434 2.710023 17 H 4.880692 1.794970 4.765836 2.439957 1.081295 18 S 5.090920 2.632116 5.760304 4.279478 2.592538 19 O 6.377237 2.868992 6.848988 5.002202 3.093197 11 12 13 14 15 11 C 0.000000 12 H 2.633035 0.000000 13 H 4.571421 2.495065 0.000000 14 H 1.082090 2.426319 4.756222 0.000000 15 O 2.407501 4.100903 5.567802 2.878261 0.000000 16 H 1.081428 3.713446 5.564788 1.799965 2.354111 17 H 4.018699 5.611095 5.939004 5.096462 3.900654 18 S 3.332047 5.058996 6.058224 4.071840 1.423857 19 O 4.339032 6.369803 7.381951 5.104288 2.584847 16 17 18 19 16 H 0.000000 17 H 3.735493 0.000000 18 S 3.077773 3.034545 0.000000 19 O 3.773855 3.199788 1.418638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863320 0.6624819 0.5769834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8091680244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.783982086682E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000085392 -0.000149399 -0.000466963 2 6 0.000076138 0.000023426 -0.000019440 3 6 0.000555920 0.000155895 0.000644561 4 6 0.000833132 0.000179493 0.000714274 5 6 0.000738271 -0.000047102 0.000366818 6 6 0.000225145 -0.000182380 -0.000264627 7 1 0.000086905 0.000041986 0.000090928 8 1 -0.000041942 -0.000016981 -0.000082169 9 1 -0.000013822 0.000006441 -0.000015894 10 6 0.001245317 0.000202186 0.001936910 11 6 0.001666716 0.000408491 0.001772281 12 1 0.000085713 -0.000008539 0.000043562 13 1 0.000002520 -0.000028788 -0.000054094 14 1 0.000219426 0.000000384 0.000278580 15 8 -0.002149749 0.000204033 -0.002154868 16 1 0.000110179 0.000044814 0.000073655 17 1 0.000122968 0.000023171 0.000230413 18 16 -0.003386827 0.000508443 -0.002785552 19 8 -0.000290617 -0.001365574 -0.000308375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386827 RMS 0.000894407 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 = 0.006716736 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # 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 2.763055 -1.149522 -0.453479 2 6 0 1.620829 -1.557196 0.135825 3 6 0 0.653437 -0.604782 0.701824 4 6 0 0.971092 0.836892 0.574106 5 6 0 2.218381 1.198371 -0.114074 6 6 0 3.068842 0.267349 -0.590273 7 1 0 -1.166955 -0.435792 1.838912 8 1 0 3.490049 -1.858350 -0.849124 9 1 0 1.379173 -2.614865 0.237519 10 6 0 -0.486382 -1.054360 1.269187 11 6 0 0.141771 1.805973 1.010701 12 1 0 2.424479 2.264549 -0.217746 13 1 0 3.997441 0.535451 -1.090148 14 1 0 0.326620 2.859102 0.845112 15 8 0 -1.527566 1.184222 -0.657362 16 1 0 -0.775778 1.625546 1.553618 17 1 0 -0.742848 -2.103104 1.326955 18 16 0 -2.014840 -0.152107 -0.656044 19 8 0 -3.223679 -0.704331 -0.161920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865815 2.519108 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439861 2.874771 2.465910 1.347906 7 H 4.605371 3.453953 2.152987 2.791184 4.236171 8 H 1.089722 2.134198 3.467454 3.954119 3.391310 9 H 2.130689 1.089680 2.186940 3.492055 3.920287 10 C 3.679059 2.444932 1.350262 2.486806 3.782056 11 C 4.213063 3.776761 2.483737 1.348150 2.438567 12 H 3.438907 3.921301 3.495033 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466900 2.134769 14 H 4.867403 4.656367 3.482217 2.139655 2.693849 15 O 4.888492 4.249342 3.131245 2.807213 3.785166 16 H 4.924711 4.228913 2.782548 2.152435 3.453790 17 H 4.046062 2.702549 2.141347 3.485391 4.663172 18 S 4.885094 3.977363 3.027940 3.377452 4.476347 19 O 6.010340 4.928010 3.973411 4.529151 5.765291 6 7 8 9 10 6 C 0.000000 7 H 4.933287 0.000000 8 H 2.182433 5.562094 0.000000 9 H 3.442002 3.714241 2.491767 0.000000 10 C 4.224230 1.081846 4.576641 2.641934 0.000000 11 C 3.673994 2.724740 5.300677 4.655404 2.939880 12 H 2.131382 4.941668 4.304925 5.010849 4.658244 13 H 1.088141 6.016120 2.458826 4.306103 5.310239 14 H 4.036991 3.751631 5.927231 5.607259 4.019452 15 O 4.687444 2.997644 5.871157 4.866519 3.131597 16 H 4.606742 2.117434 6.008991 4.935283 2.710451 17 H 4.880962 1.794964 4.765777 2.439619 1.081192 18 S 5.101381 2.650319 5.766484 4.287535 2.618541 19 O 6.381494 2.881935 6.846762 4.999594 3.108597 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425731 4.755998 0.000000 15 O 2.440429 4.120561 5.579777 2.915588 0.000000 16 H 1.081299 3.713179 5.564300 1.799701 2.376633 17 H 4.020379 5.611992 5.939251 5.098963 3.919159 18 S 3.356053 5.073449 6.067018 4.099181 1.422397 19 O 4.359234 6.381148 7.385340 5.129989 2.586290 16 17 18 19 16 H 0.000000 17 H 3.735678 0.000000 18 S 3.094824 3.058862 0.000000 19 O 3.789936 3.213695 1.417887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736330 0.6589924 0.5751397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4179919023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.827120746857E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101664 -0.000144632 -0.000465746 2 6 0.000069940 0.000030364 -0.000003692 3 6 0.000549168 0.000161360 0.000629803 4 6 0.000817764 0.000165971 0.000691683 5 6 0.000732167 -0.000053561 0.000379003 6 6 0.000219840 -0.000181060 -0.000245721 7 1 0.000083051 0.000044119 0.000089480 8 1 -0.000044977 -0.000016064 -0.000082262 9 1 -0.000014167 0.000007306 -0.000012759 10 6 0.001126522 0.000249011 0.001735795 11 6 0.001519148 0.000354380 0.001580203 12 1 0.000086253 -0.000009514 0.000047532 13 1 0.000003223 -0.000028223 -0.000049870 14 1 0.000193089 0.000000698 0.000238923 15 8 -0.002025909 0.000211955 -0.001942377 16 1 0.000104136 0.000039145 0.000077748 17 1 0.000107731 0.000027289 0.000204127 18 16 -0.003174659 0.000461382 -0.002567874 19 8 -0.000250655 -0.001319926 -0.000303992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174659 RMS 0.000828892 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 = 0.006100700 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69255 # 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 2.762129 -1.150754 -0.457167 2 6 0 1.621475 -1.556990 0.135766 3 6 0 0.657565 -0.603580 0.706880 4 6 0 0.977377 0.838421 0.579626 5 6 0 2.224280 1.197968 -0.111054 6 6 0 3.070616 0.265958 -0.592184 7 1 0 -1.160107 -0.430788 1.846296 8 1 0 3.486058 -1.860224 -0.857165 9 1 0 1.377845 -2.614321 0.236407 10 6 0 -0.477592 -1.052250 1.282494 11 6 0 0.153648 1.808429 1.022771 12 1 0 2.432675 2.263855 -0.213048 13 1 0 3.998096 0.532764 -1.094874 14 1 0 0.344110 2.861758 0.865737 15 8 0 -1.539504 1.185308 -0.668446 16 1 0 -0.767132 1.628360 1.560101 17 1 0 -0.733745 -2.100713 1.344783 18 16 0 -2.023950 -0.150639 -0.663493 19 8 0 -3.225269 -0.712226 -0.163658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866548 2.519894 1.482512 0.000000 5 C 2.434250 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347743 7 H 4.605239 3.454192 2.152222 2.790015 4.235344 8 H 1.089688 2.134135 3.467818 3.954811 3.391357 9 H 2.130567 1.089694 2.187059 3.492793 3.920552 10 C 3.678575 2.444551 1.349525 2.487085 3.782270 11 C 4.213211 3.777213 2.484252 1.347524 2.438388 12 H 3.439140 3.921552 3.495636 2.185884 1.090846 13 H 2.183693 3.395567 3.961911 3.467293 2.134671 14 H 4.867971 4.657236 3.483110 2.139340 2.693948 15 O 4.899578 4.261307 3.149405 2.830671 3.804854 16 H 4.924279 4.228548 2.781960 2.151428 3.453483 17 H 4.046057 2.702669 2.141044 3.485960 4.663762 18 S 4.893808 3.988203 3.045259 3.395814 4.491258 19 O 6.010606 4.928915 3.980708 4.540838 5.774876 6 7 8 9 10 6 C 0.000000 7 H 4.932611 0.000000 8 H 2.182535 5.562269 0.000000 9 H 3.442098 3.714937 2.491811 0.000000 10 C 4.223963 1.081626 4.576186 2.641403 0.000000 11 C 3.673689 2.723644 5.300767 4.655936 2.940987 12 H 2.131268 4.940656 4.304942 5.011115 4.658632 13 H 1.088165 6.015477 2.458674 4.306062 5.309984 14 H 4.037021 3.750336 5.927675 5.608217 4.020987 15 O 4.701512 3.013243 5.879383 4.875127 3.152854 16 H 4.606167 2.115757 6.008578 4.934919 2.710455 17 H 4.881202 1.794979 4.765831 2.439488 1.081097 18 S 5.112068 2.669035 5.772380 4.295551 2.644049 19 O 6.385816 2.895516 6.844031 4.996666 3.123572 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425566 4.756030 0.000000 15 O 2.472904 4.141118 5.592197 2.951644 0.000000 16 H 1.081196 3.713042 5.563867 1.799520 2.399849 17 H 4.021511 5.612710 5.939482 5.100723 3.937038 18 S 3.379848 5.088634 6.076032 4.125626 1.421080 19 O 4.379314 6.393108 7.388786 5.154947 2.587905 16 17 18 19 16 H 0.000000 17 H 3.735433 0.000000 18 S 3.112684 3.082302 0.000000 19 O 3.806852 3.226605 1.417174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612301 0.6554806 0.5732644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0297446402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.866857450899E-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 -0.000113712 -0.000138800 -0.000455160 2 6 0.000062917 0.000035441 0.000008089 3 6 0.000534098 0.000163416 0.000606010 4 6 0.000793574 0.000153678 0.000662547 5 6 0.000718286 -0.000058659 0.000382816 6 6 0.000212766 -0.000177493 -0.000224605 7 1 0.000078447 0.000044689 0.000086483 8 1 -0.000046939 -0.000014836 -0.000080501 9 1 -0.000014340 0.000007931 -0.000010102 10 6 0.001012566 0.000278244 0.001545102 11 6 0.001385050 0.000313502 0.001403308 12 1 0.000085665 -0.000010475 0.000049927 13 1 0.000003828 -0.000027456 -0.000045429 14 1 0.000170428 0.000001824 0.000203911 15 8 -0.001910073 0.000216018 -0.001740786 16 1 0.000098099 0.000035026 0.000078706 17 1 0.000093415 0.000029579 0.000178928 18 16 -0.002952407 0.000409591 -0.002352529 19 8 -0.000211667 -0.001261218 -0.000296717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952407 RMS 0.000764567 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 = 0.005658819 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96183 # 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 2.761055 -1.152023 -0.461063 2 6 0 1.622085 -1.556729 0.135803 3 6 0 0.661925 -0.602237 0.712133 4 6 0 0.984008 0.839947 0.585349 5 6 0 2.230520 1.197509 -0.107744 6 6 0 3.072499 0.264452 -0.594084 7 1 0 -1.152972 -0.425525 1.853989 8 1 0 3.481650 -1.862204 -0.865705 9 1 0 1.376387 -2.613690 0.235435 10 6 0 -0.469028 -1.049755 1.295372 11 6 0 0.165420 1.810840 1.034435 12 1 0 2.441482 2.263069 -0.207762 13 1 0 3.998876 0.529913 -1.099560 14 1 0 0.360965 2.864236 0.884975 15 8 0 -1.551754 1.186542 -0.679243 16 1 0 -0.758024 1.631219 1.567157 17 1 0 -0.725166 -2.097879 1.361762 18 16 0 -2.033137 -0.149226 -0.670915 19 8 0 -3.226767 -0.720419 -0.165486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520574 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.605092 3.454379 2.151491 2.788826 4.234460 8 H 1.089655 2.134084 3.468132 3.955425 3.391412 9 H 2.130466 1.089706 2.187153 3.493424 3.920785 10 C 3.678173 2.444254 1.348886 2.487251 3.782392 11 C 4.213358 3.777556 2.484619 1.346995 2.438315 12 H 3.439352 3.921773 3.496142 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467632 2.134589 14 H 4.868530 4.657963 3.483803 2.139090 2.694198 15 O 4.910887 4.273534 3.167970 2.854717 3.825222 16 H 4.923822 4.228086 2.781303 2.150519 3.453229 17 H 4.046118 2.702852 2.140790 3.486390 4.664237 18 S 4.902440 3.999063 3.062907 3.414649 4.506620 19 O 6.010629 4.929661 3.988246 4.552924 5.784787 6 7 8 9 10 6 C 0.000000 7 H 4.931910 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442180 3.715567 2.491862 0.000000 10 C 4.223695 1.081432 4.575826 2.641006 0.000000 11 C 3.673485 2.722343 5.300864 4.656318 2.941702 12 H 2.131172 4.939580 4.304964 5.011350 4.658893 13 H 1.088187 6.014803 2.458543 4.306030 5.309728 14 H 4.037190 3.748803 5.928135 5.608980 4.022019 15 O 4.716059 3.029035 5.887680 4.883893 3.173708 16 H 4.605639 2.113871 6.008132 4.934414 2.710167 17 H 4.881414 1.795014 4.765968 2.439508 1.081008 18 S 5.122943 2.688154 5.777985 4.303476 2.669021 19 O 6.390181 2.909616 6.840821 4.993419 3.138103 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081767 2.425701 4.756242 0.000000 15 O 2.505020 4.162588 5.605116 2.986625 0.000000 16 H 1.081113 3.713005 5.563484 1.799400 2.423645 17 H 4.022234 5.613281 5.939694 5.101920 3.954285 18 S 3.403487 5.104497 6.085240 4.151321 1.419886 19 O 4.399319 6.405625 7.392276 5.179289 2.589617 16 17 18 19 16 H 0.000000 17 H 3.734895 0.000000 18 S 3.131271 3.104804 0.000000 19 O 3.824519 3.238501 1.416500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491180 0.6519567 0.5713575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6445071933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.903362819969E-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 -0.000121300 -0.000132265 -0.000436673 2 6 0.000055063 0.000039165 0.000015650 3 6 0.000512351 0.000162945 0.000574981 4 6 0.000762835 0.000142737 0.000628515 5 6 0.000698265 -0.000062650 0.000379162 6 6 0.000204984 -0.000172389 -0.000202101 7 1 0.000073494 0.000044098 0.000082548 8 1 -0.000047848 -0.000013444 -0.000077177 9 1 -0.000014452 0.000008384 -0.000008043 10 6 0.000906649 0.000293713 0.001369630 11 6 0.001265788 0.000283048 0.001244973 12 1 0.000084100 -0.000011406 0.000050854 13 1 0.000004380 -0.000026560 -0.000040924 14 1 0.000151387 0.000003196 0.000173962 15 8 -0.001803089 0.000217107 -0.001554702 16 1 0.000092316 0.000032154 0.000077525 17 1 0.000080487 0.000030499 0.000155752 18 16 -0.002730531 0.000356523 -0.002146822 19 8 -0.000174881 -0.001194856 -0.000287110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730531 RMS 0.000703280 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 = 0.005379800 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23112 # 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 2.759851 -1.153327 -0.465110 2 6 0 1.622646 -1.556418 0.135910 3 6 0 0.666469 -0.600763 0.717530 4 6 0 0.990947 0.841477 0.591238 5 6 0 2.237073 1.196992 -0.104185 6 6 0 3.074495 0.262837 -0.595946 7 1 0 -1.145608 -0.420059 1.861933 8 1 0 3.476883 -1.864279 -0.874615 9 1 0 1.374786 -2.612976 0.234567 10 6 0 -0.460696 -1.046934 1.307808 11 6 0 0.177143 1.813255 1.045723 12 1 0 2.450852 2.262187 -0.201970 13 1 0 3.999794 0.526900 -1.104166 14 1 0 0.377341 2.866611 0.902955 15 8 0 -1.564356 1.187919 -0.689745 16 1 0 -0.748493 1.634193 1.574681 17 1 0 -0.717108 -2.094669 1.377857 18 16 0 -2.042365 -0.147883 -0.678295 19 8 0 -3.228161 -0.728870 -0.167394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483675 0.000000 5 C 2.434659 2.831330 2.524665 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 4.604935 3.454518 2.150799 2.787653 4.233557 8 H 1.089625 2.134042 3.468404 3.955973 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920988 10 C 3.677837 2.444020 1.348332 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346546 2.438315 12 H 3.439544 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 H 4.869072 4.658575 3.484345 2.138889 2.694544 15 O 4.922465 4.286032 3.186909 2.879325 3.846275 16 H 4.923362 4.227571 2.780621 2.149700 3.453019 17 H 4.046220 2.703071 2.140578 3.486715 4.664619 18 S 4.910972 4.009889 3.080781 3.433880 4.522376 19 O 6.010415 4.930229 3.995953 4.565346 5.794974 6 7 8 9 10 6 C 0.000000 7 H 4.931205 0.000000 8 H 2.182704 5.562544 0.000000 9 H 3.442247 3.716126 2.491916 0.000000 10 C 4.223429 1.081263 4.575539 2.640706 0.000000 11 C 3.673352 2.720949 5.300966 4.656592 2.942144 12 H 2.131091 4.938489 4.304987 5.011557 4.659059 13 H 1.088207 6.014120 2.458428 4.306007 5.309477 14 H 4.037448 3.747161 5.928595 5.609592 4.022691 15 O 4.731122 3.044997 5.896116 4.892823 3.194191 16 H 4.605157 2.111911 6.007675 4.933829 2.709703 17 H 4.881597 1.795066 4.766159 2.439626 1.080927 18 S 5.133978 2.707585 5.783309 4.311256 2.693432 19 O 6.394577 2.924134 6.837172 4.989845 3.152181 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081675 2.426033 4.756569 0.000000 15 O 2.536871 4.184958 5.618581 3.020743 0.000000 16 H 1.081047 3.713041 5.563141 1.799325 2.447942 17 H 4.022670 5.613735 5.939884 5.102710 3.970919 18 S 3.427028 5.120970 6.094619 4.176423 1.418799 19 O 4.419293 6.418630 7.395798 5.203151 2.591366 16 17 18 19 16 H 0.000000 17 H 3.734186 0.000000 18 S 3.150524 3.126347 0.000000 19 O 3.842870 3.249399 1.415866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372914 0.6484290 0.5694195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2623194649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.936862721375E-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 -0.000124621 -0.000125332 -0.000412055 2 6 0.000046430 0.000041880 0.000019226 3 6 0.000485751 0.000160645 0.000538750 4 6 0.000727635 0.000133120 0.000591186 5 6 0.000673499 -0.000065645 0.000369097 6 6 0.000197278 -0.000166359 -0.000178889 7 1 0.000068511 0.000042724 0.000078106 8 1 -0.000047784 -0.000012018 -0.000072657 9 1 -0.000014578 0.000008719 -0.000006613 10 6 0.000810344 0.000299198 0.001211576 11 6 0.001160979 0.000260024 0.001106194 12 1 0.000081718 -0.000012263 0.000050481 13 1 0.000004930 -0.000025592 -0.000036455 14 1 0.000135560 0.000004464 0.000148892 15 8 -0.001704537 0.000215895 -0.001386286 16 1 0.000086927 0.000030157 0.000075054 17 1 0.000069120 0.000030486 0.000135053 18 16 -0.002516259 0.000305025 -0.001954931 19 8 -0.000140901 -0.001125127 -0.000275730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516259 RMS 0.000646076 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 = 0.005244826 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50041 # 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 2.758541 -1.154663 -0.469248 2 6 0 1.623142 -1.556055 0.136058 3 6 0 0.671148 -0.599167 0.723011 4 6 0 0.998152 0.843020 0.597248 5 6 0 2.243911 1.196417 -0.100421 6 6 0 3.076608 0.261119 -0.597743 7 1 0 -1.138059 -0.414437 1.870083 8 1 0 3.471822 -1.866441 -0.883760 9 1 0 1.373024 -2.612182 0.233755 10 6 0 -0.452596 -1.043837 1.319803 11 6 0 0.188866 1.815713 1.056675 12 1 0 2.460727 2.261208 -0.195772 13 1 0 4.000865 0.523730 -1.108644 14 1 0 0.393380 2.868938 0.919831 15 8 0 -1.577339 1.189433 -0.699952 16 1 0 -0.738565 1.637333 1.582603 17 1 0 -0.709555 -2.091143 1.393071 18 16 0 -2.051609 -0.146623 -0.685625 19 8 0 -3.229441 -0.737546 -0.169371 --------------------------------------------------------------------- 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 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 4.604768 3.454615 2.150146 2.786522 4.232665 8 H 1.089595 2.134007 3.468641 3.956463 3.391531 9 H 2.130313 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347847 2.487365 3.782449 11 C 4.213644 3.778029 2.485070 1.346161 2.438362 12 H 3.439717 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.869589 4.659097 3.484773 2.138728 2.694941 15 O 4.934356 4.298802 3.206182 2.904460 3.868002 16 H 4.922914 4.227041 2.779949 2.148964 3.452846 17 H 4.046345 2.703307 2.140400 3.486962 4.664925 18 S 4.919401 4.020629 3.098783 3.453433 4.538470 19 O 6.009978 4.930598 4.003759 4.578038 5.805389 6 7 8 9 10 6 C 0.000000 7 H 4.930513 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716610 2.491971 0.000000 10 C 4.223171 1.081117 4.575305 2.640472 0.000000 11 C 3.673270 2.719546 5.301070 4.656789 2.942403 12 H 2.131020 4.937417 4.305012 5.011738 4.659156 13 H 1.088226 6.013444 2.458328 4.305988 5.309231 14 H 4.037755 3.745508 5.929044 5.610088 4.023116 15 O 4.746729 3.061118 5.904759 4.901911 3.214335 16 H 4.604717 2.109976 6.007223 4.933211 2.709154 17 H 4.881752 1.795132 4.766378 2.439801 1.080854 18 S 5.145152 2.727259 5.788377 4.318837 2.717274 19 O 6.398991 2.938988 6.833130 4.985925 3.165804 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081589 2.426485 4.756960 0.000000 15 O 2.568549 4.208192 5.632633 3.054205 0.000000 16 H 1.080995 3.713126 5.562834 1.799283 2.472693 17 H 4.022915 5.614095 5.940050 5.103217 3.986975 18 S 3.450522 5.137974 6.104160 4.201080 1.417809 19 O 4.439272 6.432047 7.399350 5.226654 2.593107 16 17 18 19 16 H 0.000000 17 H 3.733402 0.000000 18 S 3.170400 3.146941 0.000000 19 O 3.861854 3.259336 1.415272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257459 0.6449049 0.5674514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8832178895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.967605621031E-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 -0.000124172 -0.000118253 -0.000383186 2 6 0.000037221 0.000043784 0.000019458 3 6 0.000456072 0.000157059 0.000499401 4 6 0.000689775 0.000124669 0.000552034 5 6 0.000645210 -0.000067696 0.000353846 6 6 0.000190102 -0.000159885 -0.000155623 7 1 0.000063702 0.000040895 0.000073503 8 1 -0.000046877 -0.000010652 -0.000067340 9 1 -0.000014755 0.000008974 -0.000005767 10 6 0.000724124 0.000297885 0.001071308 11 6 0.001069263 0.000241858 0.000986348 12 1 0.000078681 -0.000012998 0.000049025 13 1 0.000005507 -0.000024598 -0.000032103 14 1 0.000122425 0.000005453 0.000128207 15 8 -0.001613507 0.000212809 -0.001236019 16 1 0.000081997 0.000028691 0.000071943 17 1 0.000059292 0.000029903 0.000116946 18 16 -0.002314234 0.000257233 -0.001778836 19 8 -0.000109826 -0.001055131 -0.000263146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314234 RMS 0.000593439 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 = 0.005230857 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76970 # 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 2.757149 -1.156028 -0.473417 2 6 0 1.623557 -1.555644 0.136218 3 6 0 0.675917 -0.597457 0.728521 4 6 0 1.005585 0.844578 0.603336 5 6 0 2.250998 1.195784 -0.096503 6 6 0 3.078844 0.259303 -0.599448 7 1 0 -1.130357 -0.408689 1.878405 8 1 0 3.466535 -1.868680 -0.893008 9 1 0 1.371080 -2.611309 0.232946 10 6 0 -0.444723 -1.040504 1.331364 11 6 0 0.200630 1.818235 1.067338 12 1 0 2.471037 2.260130 -0.189277 13 1 0 4.002109 0.520407 -1.112948 14 1 0 0.409206 2.871255 0.935762 15 8 0 -1.590719 1.191077 -0.709869 16 1 0 -0.728257 1.640666 1.590882 17 1 0 -0.702484 -2.087345 1.407431 18 16 0 -2.060846 -0.145453 -0.692897 19 8 0 -3.230595 -0.746416 -0.171404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.604594 3.454673 2.149533 2.785450 4.231803 8 H 1.089567 2.133978 3.468848 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677305 2.443671 1.347422 2.487359 3.782421 11 C 4.213782 3.778197 2.485209 1.345830 2.438438 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.870075 4.659544 3.485118 2.138596 2.695361 15 O 4.946592 4.311834 3.225749 2.930079 3.890377 16 H 4.922488 4.226521 2.779311 2.148304 3.452702 17 H 4.046480 2.703544 2.140251 3.487153 4.665170 18 S 4.927729 4.031240 3.116826 3.473237 4.554844 19 O 6.009333 4.930748 4.011595 4.590937 5.815980 6 7 8 9 10 6 C 0.000000 7 H 4.929842 0.000000 8 H 2.182841 5.562708 0.000000 9 H 3.442347 3.717022 2.492028 0.000000 10 C 4.222921 1.080989 4.575111 2.640282 0.000000 11 C 3.673222 2.718189 5.301173 4.656933 2.942547 12 H 2.130957 4.936390 4.305035 5.011895 4.659205 13 H 1.088244 6.012788 2.458242 4.305972 5.308995 14 H 4.038084 3.743911 5.929472 5.610495 4.023376 15 O 4.762900 3.077393 5.913668 4.911139 3.234176 16 H 4.604316 2.108130 6.006788 4.932595 2.708582 17 H 4.881881 1.795209 4.766607 2.440003 1.080787 18 S 5.156450 2.747125 5.793228 4.326170 2.740548 19 O 6.403415 2.954112 6.828743 4.981640 3.178975 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.081511 2.427001 4.757378 0.000000 15 O 2.600139 4.232227 5.647300 3.087199 0.000000 16 H 1.080953 3.713244 5.562557 1.799265 2.497884 17 H 4.023038 5.614378 5.940191 5.103532 4.002495 18 S 3.474014 5.155426 6.113856 4.225424 1.416905 19 O 4.459286 6.445793 7.402929 5.249906 2.594806 16 17 18 19 16 H 0.000000 17 H 3.732611 0.000000 18 S 3.190872 3.166618 0.000000 19 O 3.881432 3.268357 1.414718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144773 0.6413901 0.5654547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5072568465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995842225308E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120651 -0.000111215 -0.000351892 2 6 0.000027731 0.000045020 0.000017223 3 6 0.000424918 0.000152557 0.000458860 4 6 0.000650732 0.000117192 0.000512431 5 6 0.000614455 -0.000068847 0.000334727 6 6 0.000183601 -0.000153327 -0.000132959 7 1 0.000059200 0.000038835 0.000068924 8 1 -0.000045289 -0.000009407 -0.000061596 9 1 -0.000014974 0.000009177 -0.000005393 10 6 0.000647726 0.000292193 0.000948122 11 6 0.000988914 0.000226619 0.000883818 12 1 0.000075153 -0.000013563 0.000046729 13 1 0.000006109 -0.000023608 -0.000027951 14 1 0.000111452 0.000006106 0.000111265 15 8 -0.001528972 0.000208202 -0.001103297 16 1 0.000077533 0.000027495 0.000068625 17 1 0.000050892 0.000029004 0.000101329 18 16 -0.002127001 0.000214510 -0.001619092 19 8 -0.000081529 -0.000986943 -0.000249873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127001 RMS 0.000545477 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 = 0.005308577 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03899 # 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 2.755704 -1.157421 -0.477562 2 6 0 1.623879 -1.555185 0.136362 3 6 0 0.680737 -0.595642 0.734008 4 6 0 1.013207 0.846154 0.609462 5 6 0 2.258297 1.195095 -0.092482 6 6 0 3.081209 0.257394 -0.601036 7 1 0 -1.122528 -0.402840 1.886873 8 1 0 3.461089 -1.870990 -0.902236 9 1 0 1.368932 -2.610357 0.232090 10 6 0 -0.437071 -1.036967 1.342509 11 6 0 0.212467 1.820833 1.077763 12 1 0 2.481709 2.258955 -0.182595 13 1 0 4.003540 0.516936 -1.117037 14 1 0 0.424918 2.873583 0.950900 15 8 0 -1.604500 1.192847 -0.719506 16 1 0 -0.717576 1.644204 1.599503 17 1 0 -0.695868 -2.083313 1.420983 18 16 0 -2.070061 -0.144373 -0.700108 19 8 0 -3.231614 -0.755457 -0.173483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439880 2.876157 2.467504 1.347254 7 H 4.604414 3.454698 2.148961 2.784444 4.230983 8 H 1.089540 2.133954 3.469030 3.957301 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443534 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090794 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.870529 4.659932 3.485399 2.138488 2.695783 15 O 4.959201 4.325115 3.245567 2.956136 3.913357 16 H 4.922090 4.226024 2.778717 2.147714 3.452583 17 H 4.046615 2.703774 2.140126 3.487303 4.665364 18 S 4.935970 4.041691 3.134840 3.493230 4.571440 19 O 6.008495 4.930657 4.019399 4.603984 5.826692 6 7 8 9 10 6 C 0.000000 7 H 4.929199 0.000000 8 H 2.182900 5.562746 0.000000 9 H 3.442381 3.717366 2.492084 0.000000 10 C 4.222681 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716909 5.301274 4.657040 2.942620 12 H 2.130901 4.935420 4.305057 5.012029 4.659219 13 H 1.088262 6.012157 2.458167 4.305957 5.308767 14 H 4.038419 3.742403 5.929875 5.610833 4.023529 15 O 4.779641 3.093821 5.922895 4.920487 3.253747 16 H 4.603952 2.106408 6.006374 4.932000 2.708027 17 H 4.881985 1.795294 4.766835 2.440213 1.080728 18 S 5.167863 2.767146 5.797904 4.333215 2.763271 19 O 6.407839 2.969453 6.824058 4.976964 3.191700 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427544 4.757802 0.000000 15 O 2.631713 4.256990 5.662596 3.119882 0.000000 16 H 1.080921 3.713383 5.562307 1.799264 2.523522 17 H 4.023087 5.614601 5.940309 5.103719 4.017528 18 S 3.497542 5.173240 6.123707 4.249565 1.416079 19 O 4.479351 6.459785 7.406533 5.272987 2.596446 16 17 18 19 16 H 0.000000 17 H 3.731852 0.000000 18 S 3.211921 3.185424 0.000000 19 O 3.901569 3.276512 1.414201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034810 0.6378896 0.5634316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1345156014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.102181333487E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114872 -0.000104385 -0.000319777 2 6 0.000018387 0.000045674 0.000013489 3 6 0.000393558 0.000147418 0.000418768 4 6 0.000611634 0.000110492 0.000473521 5 6 0.000582186 -0.000069175 0.000313092 6 6 0.000177670 -0.000146877 -0.000111583 7 1 0.000055066 0.000036683 0.000064478 8 1 -0.000043196 -0.000008313 -0.000055737 9 1 -0.000015203 0.000009343 -0.000005353 10 6 0.000580496 0.000283795 0.000840687 11 6 0.000918146 0.000213006 0.000796474 12 1 0.000071294 -0.000013933 0.000043851 13 1 0.000006714 -0.000022639 -0.000024065 14 1 0.000102185 0.000006440 0.000097415 15 8 -0.001449967 0.000202376 -0.000986835 16 1 0.000073496 0.000026394 0.000065330 17 1 0.000043755 0.000027955 0.000087982 18 16 -0.001955615 0.000177516 -0.001475389 19 8 -0.000055734 -0.000921770 -0.000236350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955615 RMS 0.000502055 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 = 0.005448591 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30829 # 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 2.754229 -1.158840 -0.481637 2 6 0 1.624097 -1.554680 0.136469 3 6 0 0.685574 -0.593730 0.739433 4 6 0 1.020985 0.847749 0.615590 5 6 0 2.265769 1.194353 -0.088408 6 6 0 3.083704 0.255398 -0.602491 7 1 0 -1.114588 -0.396903 1.895467 8 1 0 3.455547 -1.873365 -0.911342 9 1 0 1.366568 -2.609329 0.231147 10 6 0 -0.429631 -1.033251 1.353259 11 6 0 0.224400 1.823508 1.087997 12 1 0 2.492670 2.257686 -0.175830 13 1 0 4.005169 0.513322 -1.120880 14 1 0 0.440589 2.875932 0.965385 15 8 0 -1.618677 1.194735 -0.728878 16 1 0 -0.706529 1.647941 1.608461 17 1 0 -0.689676 -2.079076 1.433784 18 16 0 -2.079244 -0.143379 -0.707258 19 8 0 -3.232485 -0.764647 -0.175594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.604227 3.454695 2.148427 2.783508 4.230210 8 H 1.089514 2.133934 3.469189 3.957660 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921565 10 C 3.676897 2.443412 1.346716 2.487288 3.782302 11 C 4.214045 3.778454 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468793 2.134318 14 H 4.870952 4.660270 3.485631 2.138397 2.696196 15 O 4.972197 4.338628 3.265596 2.982585 3.936893 16 H 4.921724 4.225560 2.778174 2.147185 3.452487 17 H 4.046746 2.703991 2.140021 3.487421 4.665519 18 S 4.944140 4.051960 3.152769 3.513357 4.588207 19 O 6.007478 4.930307 4.027117 4.617120 5.837472 6 7 8 9 10 6 C 0.000000 7 H 4.928585 0.000000 8 H 2.182954 5.562755 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 3.673192 2.715718 5.301371 4.657122 2.942651 12 H 2.130849 4.934513 4.305078 5.012142 4.659208 13 H 1.088278 6.011553 2.458102 4.305942 5.308550 14 H 4.038748 3.740999 5.930253 5.611117 4.023610 15 O 4.796949 3.110403 5.932477 4.929933 3.273079 16 H 4.603624 2.104821 6.005987 4.931437 2.707506 17 H 4.882068 1.795385 4.767054 2.440419 1.080675 18 S 5.179385 2.787295 5.802448 4.339946 2.785467 19 O 6.412252 2.984965 6.819116 4.971879 3.203987 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 O 2.663330 4.282394 5.678524 3.152384 0.000000 16 H 1.080896 3.713537 5.562082 1.799274 2.549620 17 H 4.023092 5.614774 5.940405 5.103822 4.032120 18 S 3.521131 5.191332 6.133712 4.273585 1.415323 19 O 4.499474 6.473939 7.410156 5.295953 2.598014 16 17 18 19 16 H 0.000000 17 H 3.731146 0.000000 18 S 3.233532 3.203417 0.000000 19 O 3.922229 3.283854 1.413720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927509 0.6344072 0.5613846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650971042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.104574297660E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-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 -0.000107609 -0.000097842 -0.000288156 2 6 0.000009571 0.000045831 0.000009150 3 6 0.000363027 0.000141815 0.000380435 4 6 0.000573322 0.000104389 0.000436250 5 6 0.000549206 -0.000068791 0.000290149 6 6 0.000172053 -0.000140652 -0.000092036 7 1 0.000051311 0.000034521 0.000060232 8 1 -0.000040775 -0.000007373 -0.000050019 9 1 -0.000015390 0.000009479 -0.000005496 10 6 0.000521553 0.000273748 0.000747387 11 6 0.000855297 0.000200230 0.000722004 12 1 0.000067244 -0.000014101 0.000040620 13 1 0.000007267 -0.000021697 -0.000020532 14 1 0.000094235 0.000006499 0.000086048 15 8 -0.001375713 0.000195602 -0.000884979 16 1 0.000069838 0.000025297 0.000062163 17 1 0.000037717 0.000026851 0.000076636 18 16 -0.001799986 0.000146371 -0.001346915 19 8 -0.000032168 -0.000860175 -0.000222941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799986 RMS 0.000462889 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 = 0.005632656 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57758 # 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 2.752744 -1.160282 -0.485603 2 6 0 1.624208 -1.554131 0.136526 3 6 0 0.690404 -0.591731 0.744767 4 6 0 1.028888 0.849359 0.621694 5 6 0 2.273379 1.193559 -0.084323 6 6 0 3.086328 0.253319 -0.603802 7 1 0 -1.106553 -0.390893 1.904170 8 1 0 3.449959 -1.875798 -0.920247 9 1 0 1.363982 -2.608227 0.230089 10 6 0 -0.422390 -1.029379 1.363638 11 6 0 0.236442 1.826253 1.098083 12 1 0 2.503847 2.256328 -0.169071 13 1 0 4.006999 0.509573 -1.124458 14 1 0 0.456269 2.878303 0.979335 15 8 0 -1.633238 1.196735 -0.738000 16 1 0 -0.695126 1.651860 1.617757 17 1 0 -0.683880 -2.074661 1.445893 18 16 0 -2.088387 -0.142466 -0.714350 19 8 0 -3.233196 -0.773967 -0.177728 --------------------------------------------------------------------- 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 1.457229 2.439827 2.876317 2.467825 1.347143 7 H 4.604037 3.454670 2.147931 2.782639 4.229484 8 H 1.089489 2.133918 3.469329 3.957985 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346421 2.487237 3.782223 11 C 4.214171 3.778556 2.485470 1.345080 2.438749 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468955 2.134282 14 H 4.871346 4.660567 3.485825 2.138320 2.696594 15 O 4.985587 4.352357 3.285806 3.009377 3.960929 16 H 4.921390 4.225131 2.777680 2.146712 3.452411 17 H 4.046869 2.704193 2.139934 3.487516 4.665640 18 S 4.952255 4.062037 3.170574 3.533572 4.605095 19 O 6.006289 4.929684 4.034706 4.630294 5.848269 6 7 8 9 10 6 C 0.000000 7 H 4.928000 0.000000 8 H 2.183004 5.562740 0.000000 9 H 3.442426 3.717884 2.492192 0.000000 10 C 4.222231 1.080703 4.574674 2.639852 0.000000 11 C 3.673198 2.714618 5.301465 4.657185 2.942654 12 H 2.130803 4.933670 4.305097 5.012237 4.659177 13 H 1.088294 6.010977 2.458047 4.305928 5.308341 14 H 4.039068 3.739703 5.930605 5.611357 4.023644 15 O 4.814805 3.127143 5.942437 4.939460 3.292206 16 H 4.603329 2.103365 6.005628 4.930912 2.707028 17 H 4.882131 1.795479 4.767262 2.440617 1.080628 18 S 5.191006 2.807554 5.806902 4.346354 2.807168 19 O 6.416638 3.000610 6.813951 4.966374 3.215848 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 1.081312 2.428635 4.758625 0.000000 15 O 2.695032 4.308352 5.695070 3.184800 0.000000 16 H 1.080876 3.713700 5.561883 1.799294 2.576196 17 H 4.023070 5.614907 5.940481 5.103868 4.046319 18 S 3.544799 5.209622 6.143865 4.297545 1.414630 19 O 4.519649 6.488176 7.413785 5.318837 2.599507 16 17 18 19 16 H 0.000000 17 H 3.730498 0.000000 18 S 3.255688 3.220662 0.000000 19 O 3.943374 3.290435 1.413274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822785 0.6309466 0.5593169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3991173974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.106783486855E-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 -0.000099597 -0.000091645 -0.000258012 2 6 0.000001656 0.000045556 0.000004967 3 6 0.000334023 0.000135865 0.000344762 4 6 0.000536370 0.000098711 0.000401284 5 6 0.000516196 -0.000067826 0.000266912 6 6 0.000166430 -0.000134660 -0.000074759 7 1 0.000047914 0.000032391 0.000056213 8 1 -0.000038181 -0.000006573 -0.000044611 9 1 -0.000015485 0.000009590 -0.000005691 10 6 0.000469995 0.000262691 0.000666587 11 6 0.000798899 0.000187873 0.000658159 12 1 0.000063126 -0.000014084 0.000037241 13 1 0.000007720 -0.000020779 -0.000017397 14 1 0.000087301 0.000006340 0.000076642 15 8 -0.001305544 0.000188137 -0.000795910 16 1 0.000066486 0.000024154 0.000059131 17 1 0.000032622 0.000025732 0.000067020 18 16 -0.001659371 0.000120807 -0.001232599 19 8 -0.000010557 -0.000802280 -0.000209939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659371 RMS 0.000427612 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 = 0.005848535 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84688 # 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 2.751268 -1.161746 -0.489437 2 6 0 1.624211 -1.553541 0.136528 3 6 0 0.695209 -0.589654 0.749993 4 6 0 1.036890 0.850982 0.627753 5 6 0 2.281090 1.192717 -0.080263 6 6 0 3.089073 0.251164 -0.604969 7 1 0 -1.098434 -0.384821 1.912970 8 1 0 3.444367 -1.878284 -0.928893 9 1 0 1.361178 -2.607054 0.228909 10 6 0 -0.415336 -1.025372 1.373674 11 6 0 0.248596 1.829058 1.108056 12 1 0 2.515177 2.254888 -0.162394 13 1 0 4.009023 0.505698 -1.127772 14 1 0 0.471989 2.880692 0.992847 15 8 0 -1.648164 1.198840 -0.746886 16 1 0 -0.683380 1.655938 1.627391 17 1 0 -0.678445 -2.070089 1.457374 18 16 0 -2.097488 -0.141623 -0.721389 19 8 0 -3.233735 -0.783400 -0.179876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870240 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.603844 3.454627 2.147471 2.781834 4.228804 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187452 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 3.922666 3.498020 2.186462 1.090757 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 O 4.999364 4.366287 3.306169 3.036469 3.985405 16 H 4.921089 4.224738 2.777233 2.146290 3.452353 17 H 4.046985 2.704382 2.139860 3.487593 4.665734 18 S 4.960332 4.071926 3.188237 3.553839 4.622061 19 O 6.004934 4.928780 4.042128 4.643458 5.859032 6 7 8 9 10 6 C 0.000000 7 H 4.927444 0.000000 8 H 2.183050 5.562702 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 2.942640 12 H 2.130760 4.932888 4.305116 5.012316 4.659132 13 H 1.088310 6.010428 2.457999 4.305913 5.308140 14 H 4.039377 3.738507 5.930934 5.611562 4.023644 15 O 4.833181 3.144045 5.952788 4.949055 3.311156 16 H 4.603067 2.102029 6.005298 4.930424 2.706593 17 H 4.882178 1.795574 4.767456 2.440803 1.080586 18 S 5.202715 2.827914 5.811300 4.352447 2.828416 19 O 6.420975 3.016351 6.808586 4.960448 3.227296 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429163 4.759016 0.000000 15 O 2.726845 4.334775 5.712204 3.217195 0.000000 16 H 1.080861 3.713871 5.561710 1.799319 2.603255 17 H 4.023031 5.615006 5.940539 5.103873 4.060174 18 S 3.568552 5.228041 6.154157 4.321481 1.413995 19 O 4.539861 6.502421 7.417400 5.341651 2.600925 16 17 18 19 16 H 0.000000 17 H 3.729907 0.000000 18 S 3.278367 3.237232 0.000000 19 O 3.964958 3.296310 1.412860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720528 0.6275105 0.5572318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366970484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.108827098335E-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=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091427 -0.000085821 -0.000230000 2 6 -0.000005069 0.000044903 0.000001486 3 6 0.000307022 0.000129646 0.000312333 4 6 0.000501125 0.000093326 0.000368988 5 6 0.000483702 -0.000066430 0.000244165 6 6 0.000160503 -0.000128850 -0.000059996 7 1 0.000044845 0.000030306 0.000052435 8 1 -0.000035552 -0.000005891 -0.000039623 9 1 -0.000015452 0.000009665 -0.000005839 10 6 0.000424924 0.000251001 0.000596737 11 6 0.000747679 0.000175738 0.000602901 12 1 0.000059036 -0.000013909 0.000033871 13 1 0.000008026 -0.000019880 -0.000014696 14 1 0.000081147 0.000006021 0.000068758 15 8 -0.001238918 0.000180217 -0.000717794 16 1 0.000063375 0.000022954 0.000056199 17 1 0.000028332 0.000024617 0.000058880 18 16 -0.001532615 0.000100335 -0.001131242 19 8 0.000009317 -0.000747947 -0.000197563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532615 RMS 0.000395822 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 = 0.006096174 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11618 # 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 2.749810 -1.163231 -0.493120 2 6 0 1.624114 -1.552915 0.136480 3 6 0 0.699979 -0.587511 0.755106 4 6 0 1.044968 0.852613 0.633756 5 6 0 2.288870 1.191828 -0.076256 6 6 0 3.091926 0.248938 -0.606000 7 1 0 -1.090242 -0.378702 1.921855 8 1 0 3.438801 -1.880815 -0.937246 9 1 0 1.358171 -2.605816 0.227615 10 6 0 -0.408453 -1.021251 1.383399 11 6 0 0.260860 1.831909 1.117943 12 1 0 2.526601 2.253370 -0.155854 13 1 0 4.011222 0.501707 -1.130835 14 1 0 0.487760 2.883091 1.005994 15 8 0 -1.663430 1.201044 -0.755548 16 1 0 -0.671312 1.660149 1.637354 17 1 0 -0.673338 -2.065384 1.468290 18 16 0 -2.106545 -0.140836 -0.728385 19 8 0 -3.234089 -0.792929 -0.182030 --------------------------------------------------------------------- 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 4.603650 3.454572 2.147044 2.781089 4.228169 8 H 1.089442 2.133893 3.469559 3.958549 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 3.778726 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469233 2.134221 14 H 4.872056 4.661063 3.486124 2.138196 2.697338 15 O 5.013517 4.380405 3.326666 3.063820 4.010262 16 H 4.920819 4.224379 2.776828 2.145912 3.452312 17 H 4.047092 2.704556 2.139799 3.487654 4.665805 18 S 4.968383 4.081639 3.205751 3.574130 4.639067 19 O 6.003411 4.927591 4.049359 4.656569 5.869713 6 7 8 9 10 6 C 0.000000 7 H 4.926917 0.000000 8 H 2.183094 5.562646 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 2.942613 12 H 2.130721 4.932163 4.305133 5.012381 4.659075 13 H 1.088324 6.009906 2.457957 4.305899 5.307947 14 H 4.039674 3.737403 5.931242 5.611737 4.023620 15 O 4.852039 3.161112 5.963525 4.958716 3.329964 16 H 4.602837 2.100799 6.004999 4.929971 2.706195 17 H 4.882210 1.795669 4.767636 2.440977 1.080549 18 S 5.214500 2.848373 5.815670 4.358248 2.849260 19 O 6.425239 3.032160 6.803037 4.954111 3.238351 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429673 4.759393 0.000000 15 O 2.758778 4.361581 5.729886 3.249605 0.000000 16 H 1.080849 3.714047 5.561563 1.799347 2.630790 17 H 4.022980 5.615077 5.940582 5.103849 4.073732 18 S 3.592390 5.246528 6.164569 4.345415 1.413411 19 O 4.560085 6.516607 7.420973 5.364390 2.602272 16 17 18 19 16 H 0.000000 17 H 3.729368 0.000000 18 S 3.301539 3.253206 0.000000 19 O 3.986925 3.301536 1.412474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620596 0.6241015 0.5551330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6779456481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.110721153512E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083527 -0.000080363 -0.000204481 2 6 -0.000010463 0.000043916 -0.000000968 3 6 0.000282271 0.000123204 0.000283398 4 6 0.000467774 0.000088108 0.000339512 5 6 0.000452103 -0.000064736 0.000222426 6 6 0.000154070 -0.000123168 -0.000047808 7 1 0.000042070 0.000028273 0.000048908 8 1 -0.000032989 -0.000005299 -0.000035111 9 1 -0.000015265 0.000009698 -0.000005871 10 6 0.000385556 0.000238888 0.000536451 11 6 0.000700586 0.000163771 0.000554453 12 1 0.000055046 -0.000013611 0.000030623 13 1 0.000008158 -0.000018991 -0.000012428 14 1 0.000075587 0.000005593 0.000062049 15 8 -0.001175386 0.000172047 -0.000648874 16 1 0.000060437 0.000021699 0.000053322 17 1 0.000024732 0.000023508 0.000051994 18 16 -0.001418415 0.000084362 -0.001041608 19 8 0.000027655 -0.000696899 -0.000185985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418415 RMS 0.000367116 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 = 0.006377446 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38548 # 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 2.748378 -1.164734 -0.496646 2 6 0 1.623925 -1.552258 0.136395 3 6 0 0.704709 -0.585313 0.760111 4 6 0 1.053104 0.854245 0.639698 5 6 0 2.296692 1.190896 -0.072323 6 6 0 3.094871 0.246648 -0.606908 7 1 0 -1.081982 -0.372549 1.930822 8 1 0 3.433281 -1.883387 -0.945290 9 1 0 1.354985 -2.604518 0.226229 10 6 0 -0.401723 -1.017036 1.392848 11 6 0 0.273223 1.834792 1.127759 12 1 0 2.538070 2.251782 -0.149492 13 1 0 4.013572 0.497611 -1.133677 14 1 0 0.503582 2.885488 1.018829 15 8 0 -1.679013 1.203342 -0.763997 16 1 0 -0.658947 1.664463 1.647625 17 1 0 -0.668523 -2.060569 1.478707 18 16 0 -2.115561 -0.140092 -0.735353 19 8 0 -3.234244 -0.802536 -0.184186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 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 4.603457 3.454507 2.146648 2.780399 4.227575 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 3.778797 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 4.872379 4.661271 3.486237 2.138145 2.697684 15 O 5.028026 4.394705 3.347286 3.091389 4.035443 16 H 4.920581 4.224052 2.776460 2.145574 3.452287 17 H 4.047191 2.704718 2.139748 3.487703 4.665857 18 S 4.976422 4.091199 3.223128 3.594427 4.656084 19 O 6.001715 4.926120 4.056382 4.669589 5.880268 6 7 8 9 10 6 C 0.000000 7 H 4.926417 0.000000 8 H 2.183134 5.562576 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221621 1.080524 4.574353 2.639531 0.000000 11 C 3.673277 2.711798 5.301731 4.657299 2.942575 12 H 2.130684 4.931490 4.305150 5.012434 4.659009 13 H 1.088339 6.009410 2.457921 4.305884 5.307760 14 H 4.039960 3.736382 5.931532 5.611886 4.023576 15 O 4.871335 3.178353 5.974639 4.968449 3.348661 16 H 4.602637 2.099662 6.004730 4.929552 2.705829 17 H 4.882230 1.795764 4.767804 2.441140 1.080516 18 S 5.226343 2.868939 5.820034 4.363797 2.869758 19 O 6.429400 3.048012 6.797309 4.947383 3.249035 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 O 2.790823 4.388693 5.748064 3.282042 0.000000 16 H 1.080839 3.714228 5.561440 1.799377 2.658775 17 H 4.022920 5.615126 5.940610 5.103802 4.087043 18 S 3.616303 5.265033 6.175079 4.369348 1.412873 19 O 4.580287 6.530672 7.424471 5.387032 2.603551 16 17 18 19 16 H 0.000000 17 H 3.728872 0.000000 18 S 3.325166 3.268671 0.000000 19 O 4.009212 3.306174 1.412116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522825 0.6207215 0.5530240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3229526099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000485 0.000131 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) = -0.112479601356E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076191 -0.000075268 -0.000181582 2 6 -0.000014461 0.000042633 -0.000002267 3 6 0.000259829 0.000116559 0.000257983 4 6 0.000436365 0.000082985 0.000312788 5 6 0.000421679 -0.000062869 0.000202020 6 6 0.000147012 -0.000117545 -0.000038090 7 1 0.000039558 0.000026291 0.000045637 8 1 -0.000030561 -0.000004773 -0.000031084 9 1 -0.000014917 0.000009677 -0.000005754 10 6 0.000351208 0.000226485 0.000484518 11 6 0.000656760 0.000151981 0.000511323 12 1 0.000051202 -0.000013227 0.000027565 13 1 0.000008104 -0.000018105 -0.000010575 14 1 0.000070481 0.000005102 0.000056232 15 8 -0.001114570 0.000163790 -0.000587540 16 1 0.000057611 0.000020401 0.000050451 17 1 0.000021724 0.000022407 0.000046182 18 16 -0.001315445 0.000072297 -0.000962473 19 8 0.000044611 -0.000648823 -0.000175332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315445 RMS 0.000341107 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 = 0.006703238 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65478 # 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 2.746972 -1.166254 -0.500017 2 6 0 1.623659 -1.551574 0.136288 3 6 0 0.709400 -0.583074 0.765023 4 6 0 1.061281 0.855871 0.645578 5 6 0 2.304530 1.189923 -0.068477 6 6 0 3.097886 0.244300 -0.607714 7 1 0 -1.073658 -0.366379 1.939872 8 1 0 3.427816 -1.885991 -0.953028 9 1 0 1.351649 -2.603168 0.224783 10 6 0 -0.395125 -1.012749 1.402062 11 6 0 0.285669 1.837691 1.137513 12 1 0 2.549544 2.250128 -0.143332 13 1 0 4.016041 0.493424 -1.136334 14 1 0 0.519441 2.887872 1.031385 15 8 0 -1.694884 1.205731 -0.772234 16 1 0 -0.646319 1.668853 1.658174 17 1 0 -0.663960 -2.055665 1.488695 18 16 0 -2.124539 -0.139375 -0.742308 19 8 0 -3.234190 -0.812207 -0.186342 --------------------------------------------------------------------- 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 4.603268 3.454435 2.146281 2.779759 4.227020 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089802 2.187492 3.496617 3.921929 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 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872681 4.661457 3.486331 2.138099 2.698012 15 O 5.042867 4.409181 3.368022 3.119141 4.060891 16 H 4.920371 4.223753 2.776125 2.145272 3.452276 17 H 4.047281 2.704868 2.139706 3.487742 4.665893 18 S 4.984456 4.100637 3.240390 3.614719 4.673086 19 O 5.999837 4.924372 4.063188 4.682483 5.890656 6 7 8 9 10 6 C 0.000000 7 H 4.925942 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442451 3.718449 2.492399 0.000000 10 C 4.221433 1.080482 4.574263 2.639439 0.000000 11 C 3.673320 2.710991 5.301816 4.657318 2.942528 12 H 2.130651 4.930866 4.305165 5.012478 4.658935 13 H 1.088352 6.008939 2.457891 4.305869 5.307579 14 H 4.040235 3.735434 5.931805 5.612014 4.023515 15 O 4.891019 3.195774 5.986108 4.978264 3.367283 16 H 4.602464 2.098605 6.004488 4.929163 2.705491 17 H 4.882239 1.795856 4.767959 2.441293 1.080487 18 S 5.238229 2.889631 5.824407 4.369144 2.889979 19 O 6.433424 3.063893 6.791402 4.940291 3.259376 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 4.760106 0.000000 15 O 2.822959 4.416045 5.766682 3.314495 0.000000 16 H 1.080831 3.714411 5.561342 1.799408 2.687165 17 H 4.022852 5.615155 5.940627 5.103737 4.100160 18 S 3.640277 5.283516 6.185662 4.393272 1.412377 19 O 4.600430 6.544564 7.427854 5.409546 2.604766 16 17 18 19 16 H 0.000000 17 H 3.728414 0.000000 18 S 3.349199 3.283723 0.000000 19 O 4.031745 3.310290 1.411781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427026 0.6173719 0.5509085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717784385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.114114499065E-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=1.90D-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 -0.000069564 -0.000070521 -0.000161256 2 6 -0.000017120 0.000041081 -0.000002430 3 6 0.000239658 0.000109743 0.000235926 4 6 0.000406854 0.000077879 0.000288618 5 6 0.000392577 -0.000060925 0.000183088 6 6 0.000139333 -0.000111934 -0.000030626 7 1 0.000037282 0.000024365 0.000042628 8 1 -0.000028311 -0.000004293 -0.000027523 9 1 -0.000014421 0.000009594 -0.000005483 10 6 0.000321305 0.000213877 0.000439889 11 6 0.000615511 0.000140428 0.000472301 12 1 0.000047531 -0.000012789 0.000024738 13 1 0.000007874 -0.000017218 -0.000009093 14 1 0.000065728 0.000004579 0.000051102 15 8 -0.001056158 0.000155631 -0.000532384 16 1 0.000054847 0.000019083 0.000047549 17 1 0.000019229 0.000021303 0.000041288 18 16 -0.001222490 0.000063523 -0.000892625 19 8 0.000060334 -0.000603404 -0.000165707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222490 RMS 0.000317449 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 = 0.007083373 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92408 # 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 2.745594 -1.167789 -0.503237 2 6 0 1.623332 -1.550872 0.136181 3 6 0 0.714060 -0.580807 0.769862 4 6 0 1.069487 0.857483 0.651400 5 6 0 2.312362 1.188910 -0.064728 6 6 0 3.100951 0.241901 -0.608441 7 1 0 -1.065267 -0.360211 1.949013 8 1 0 3.422410 -1.888622 -0.960472 9 1 0 1.348197 -2.601775 0.223315 10 6 0 -0.388633 -1.008411 1.411085 11 6 0 0.298176 1.840589 1.147202 12 1 0 2.560987 2.248414 -0.137389 13 1 0 4.018594 0.489158 -1.138850 14 1 0 0.535314 2.890231 1.043677 15 8 0 -1.711019 1.208208 -0.780259 16 1 0 -0.633470 1.673290 1.668959 17 1 0 -0.659605 -2.050697 1.498327 18 16 0 -2.133484 -0.138668 -0.749271 19 8 0 -3.233911 -0.821925 -0.188499 --------------------------------------------------------------------- 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 4.603083 3.454359 2.145941 2.779165 4.226501 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 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 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.872967 4.661623 3.486407 2.138057 2.698324 15 O 5.058013 4.423831 3.388873 3.147042 4.086557 16 H 4.920186 4.223480 2.775818 2.145001 3.452277 17 H 4.047365 2.705007 2.139671 3.487772 4.665917 18 S 4.992497 4.109989 3.257570 3.635000 4.690055 19 O 5.997763 4.922356 4.069775 4.695219 5.900841 6 7 8 9 10 6 C 0.000000 7 H 4.925493 0.000000 8 H 2.183206 5.562408 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 2.710240 5.301900 4.657328 2.942472 12 H 2.130621 4.930286 4.305180 5.012514 4.658856 13 H 1.088366 6.008492 2.457864 4.305855 5.307404 14 H 4.040500 3.734551 5.932063 5.612121 4.023441 15 O 4.911041 3.213388 5.997910 4.988179 3.385867 16 H 4.602317 2.097619 6.004272 4.928800 2.705174 17 H 4.882238 1.795946 4.768103 2.441436 1.080461 18 S 5.250141 2.910482 5.828799 4.374348 2.909999 19 O 6.437279 3.079798 6.785307 4.932866 3.269412 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431090 4.760443 0.000000 15 O 2.855149 4.443573 5.785680 3.346932 0.000000 16 H 1.080825 3.714595 5.561264 1.799439 2.715894 17 H 4.022778 5.615170 5.940632 5.103657 4.113136 18 S 3.664293 5.301945 6.196290 4.417169 1.411919 19 O 4.620468 6.558235 7.431080 5.431890 2.605921 16 17 18 19 16 H 0.000000 17 H 3.727986 0.000000 18 S 3.373584 3.298465 0.000000 19 O 4.054447 3.313958 1.411469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332999 0.6140539 0.5487897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6244508010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.115636248260E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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 -0.000063687 -0.000066091 -0.000143355 2 6 -0.000018560 0.000039282 -0.000001569 3 6 0.000221618 0.000102770 0.000216940 4 6 0.000379146 0.000072753 0.000266725 5 6 0.000364876 -0.000058969 0.000165649 6 6 0.000131115 -0.000106337 -0.000025096 7 1 0.000035223 0.000022495 0.000039891 8 1 -0.000026256 -0.000003842 -0.000024390 9 1 -0.000013795 0.000009442 -0.000005070 10 6 0.000295369 0.000201129 0.000401671 11 6 0.000576309 0.000129181 0.000436421 12 1 0.000044044 -0.000012322 0.000022151 13 1 0.000007491 -0.000016329 -0.000007933 14 1 0.000061246 0.000004053 0.000046490 15 8 -0.000999936 0.000147676 -0.000482219 16 1 0.000052109 0.000017761 0.000044610 17 1 0.000017182 0.000020189 0.000037189 18 16 -0.001138416 0.000057558 -0.000830940 19 8 0.000074920 -0.000560401 -0.000157166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138416 RMS 0.000295836 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 = 0.007537401 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19339 # 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 2.744239 -1.169338 -0.506315 2 6 0 1.622961 -1.550158 0.136096 3 6 0 0.718697 -0.578527 0.774652 4 6 0 1.077710 0.859072 0.657167 5 6 0 2.320169 1.187857 -0.061081 6 6 0 3.104042 0.239456 -0.609110 7 1 0 -1.056801 -0.354064 1.958263 8 1 0 3.417059 -1.891274 -0.967643 9 1 0 1.344665 -2.600350 0.221868 10 6 0 -0.382220 -1.004045 1.419967 11 6 0 0.310719 1.843473 1.156816 12 1 0 2.572372 2.246643 -0.131670 13 1 0 4.021196 0.484827 -1.141268 14 1 0 0.551171 2.892555 1.055705 15 8 0 -1.727391 1.210774 -0.788063 16 1 0 -0.620443 1.677748 1.679925 17 1 0 -0.655409 -2.045689 1.507681 18 16 0 -2.142406 -0.137954 -0.756262 19 8 0 -3.233397 -0.831678 -0.190661 --------------------------------------------------------------------- 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 2.876415 2.468483 1.346945 7 H 4.602904 3.454281 2.145626 2.778612 4.226015 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778965 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 4.873235 4.661771 3.486468 2.138019 2.698621 15 O 5.073439 4.438656 3.409842 3.175055 4.112392 16 H 4.920023 4.223227 2.775535 2.144758 3.452288 17 H 4.047441 2.705136 2.139641 3.487794 4.665930 18 S 5.000552 4.119297 3.274708 3.655268 4.706977 19 O 5.995480 4.920080 4.076146 4.707769 5.910788 6 7 8 9 10 6 C 0.000000 7 H 4.925068 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718589 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709538 5.301981 4.657331 2.942409 12 H 2.130592 4.929746 4.305194 5.012543 4.658772 13 H 1.088379 6.008068 2.457840 4.305841 5.307233 14 H 4.040754 3.733728 5.932306 5.612211 4.023356 15 O 4.931352 3.231210 6.010018 4.998215 3.404454 16 H 4.602191 2.096698 6.004078 4.928459 2.704874 17 H 4.882229 1.796033 4.768235 2.441569 1.080439 18 S 5.262063 2.931534 5.833221 4.379474 2.929905 19 O 6.440929 3.095733 6.779012 4.925143 3.279183 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431524 4.760768 0.000000 15 O 2.887344 4.471223 5.804998 3.379306 0.000000 16 H 1.080819 3.714779 5.561205 1.799468 2.744880 17 H 4.022696 5.615171 5.940628 5.103564 4.126031 18 S 3.688325 5.320296 6.206937 4.441010 1.411494 19 O 4.640354 6.571643 7.434107 5.454017 2.607020 16 17 18 19 16 H 0.000000 17 H 3.727583 0.000000 18 S 3.398258 3.313012 0.000000 19 O 4.077235 3.317259 1.411177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240532 0.6107681 0.5466706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809633626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.117053863019E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-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 -0.000058527 -0.000061972 -0.000127641 2 6 -0.000018952 0.000037268 0.000000130 3 6 0.000205544 0.000095655 0.000200720 4 6 0.000353123 0.000067582 0.000246765 5 6 0.000338605 -0.000057057 0.000149673 6 6 0.000122495 -0.000100748 -0.000021170 7 1 0.000033369 0.000020680 0.000037418 8 1 -0.000024398 -0.000003409 -0.000021645 9 1 -0.000013063 0.000009222 -0.000004545 10 6 0.000272990 0.000188303 0.000369097 11 6 0.000538764 0.000118321 0.000402948 12 1 0.000040748 -0.000011841 0.000019803 13 1 0.000006983 -0.000015441 -0.000007037 14 1 0.000056981 0.000003549 0.000042279 15 8 -0.000945742 0.000140066 -0.000436091 16 1 0.000049368 0.000016452 0.000041628 17 1 0.000015532 0.000019065 0.000033780 18 16 -0.001062317 0.000053902 -0.000776346 19 8 0.000088498 -0.000519596 -0.000149767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062317 RMS 0.000276017 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 = 0.008069837 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46269 # 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 2.742904 -1.170900 -0.509263 2 6 0 1.622563 -1.549441 0.136054 3 6 0 0.723324 -0.576246 0.779420 4 6 0 1.085936 0.860630 0.662881 5 6 0 2.327934 1.186766 -0.057538 6 6 0 3.107140 0.236970 -0.609746 7 1 0 -1.048243 -0.347960 1.967650 8 1 0 3.411760 -1.893940 -0.974564 9 1 0 1.341091 -2.598903 0.220481 10 6 0 -0.375851 -0.999675 1.428763 11 6 0 0.323268 1.846328 1.166335 12 1 0 2.583673 2.244818 -0.126174 13 1 0 4.023811 0.480441 -1.143629 14 1 0 0.566975 2.894831 1.067454 15 8 0 -1.743976 1.213429 -0.795632 16 1 0 -0.607290 1.682204 1.691012 17 1 0 -0.651320 -2.040666 1.516839 18 16 0 -2.151313 -0.137214 -0.763307 19 8 0 -3.232633 -0.841454 -0.192836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602731 3.454202 2.145334 2.778099 4.225559 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 4.214965 3.779007 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 4.873487 4.661902 3.486515 2.137984 2.698902 15 O 5.089119 4.453659 3.430933 3.203144 4.138351 16 H 4.919879 4.222993 2.775271 2.144540 3.452307 17 H 4.047510 2.705256 2.139616 3.487810 4.665933 18 S 5.008633 4.128605 3.291853 3.675525 4.723842 19 O 5.992972 4.917555 4.082305 4.720104 5.920464 6 7 8 9 10 6 C 0.000000 7 H 4.924665 0.000000 8 H 2.183269 5.562222 0.000000 9 H 3.442439 3.718637 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639198 0.000000 11 C 3.673478 2.708883 5.302060 4.657326 2.942340 12 H 2.130566 4.929241 4.305208 5.012566 4.658685 13 H 1.088391 6.007665 2.457819 4.305827 5.307067 14 H 4.040998 3.732958 5.932535 5.612285 4.023263 15 O 4.951904 3.249263 6.022406 5.008393 3.423087 16 H 4.602083 2.095838 6.003904 4.928136 2.704591 17 H 4.882213 1.796116 4.768357 2.441694 1.080418 18 S 5.273985 2.952846 5.837679 4.384591 2.949792 19 O 6.444341 3.111719 6.772502 4.917155 3.288742 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431941 4.761080 0.000000 15 O 2.919482 4.498943 5.824580 3.411554 0.000000 16 H 1.080814 3.714962 5.561161 1.799496 2.774023 17 H 4.022610 5.615162 5.940615 5.103462 4.138907 18 S 3.712345 5.338550 6.217579 4.464759 1.411100 19 O 4.660037 6.584751 7.436894 5.475873 2.608066 16 17 18 19 16 H 0.000000 17 H 3.727202 0.000000 18 S 3.423152 3.327487 0.000000 19 O 4.100020 3.320282 1.410902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149415 0.6075147 0.5445537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412820160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.118375247174E-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 -0.000054004 -0.000058150 -0.000113857 2 6 -0.000018482 0.000035065 0.000002442 3 6 0.000191232 0.000088413 0.000186914 4 6 0.000328659 0.000062371 0.000228437 5 6 0.000313752 -0.000055218 0.000135055 6 6 0.000113652 -0.000095208 -0.000018486 7 1 0.000031719 0.000018921 0.000035222 8 1 -0.000022726 -0.000002990 -0.000019240 9 1 -0.000012256 0.000008937 -0.000003938 10 6 0.000253830 0.000175466 0.000341481 11 6 0.000502613 0.000107926 0.000371349 12 1 0.000037642 -0.000011360 0.000017681 13 1 0.000006385 -0.000014558 -0.000006349 14 1 0.000052893 0.000003083 0.000038380 15 8 -0.000893531 0.000132897 -0.000393269 16 1 0.000046611 0.000015171 0.000038626 17 1 0.000014229 0.000017926 0.000030971 18 16 -0.000993359 0.000052147 -0.000727893 19 8 0.000101143 -0.000480838 -0.000143526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993359 RMS 0.000257788 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 = 0.008693562 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73200 # 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 2.741586 -1.172475 -0.512091 2 6 0 1.622158 -1.548730 0.136077 3 6 0 0.727954 -0.573982 0.784194 4 6 0 1.094156 0.862147 0.668545 5 6 0 2.335643 1.185634 -0.054102 6 6 0 3.110224 0.234450 -0.610367 7 1 0 -1.039572 -0.341921 1.977210 8 1 0 3.406505 -1.896616 -0.981263 9 1 0 1.337507 -2.597448 0.219191 10 6 0 -0.369489 -0.995323 1.437532 11 6 0 0.335789 1.849141 1.175733 12 1 0 2.594871 2.242943 -0.120900 13 1 0 4.026409 0.476014 -1.145970 14 1 0 0.582682 2.897053 1.078899 15 8 0 -1.760752 1.216178 -0.802947 16 1 0 -0.594063 1.686635 1.702150 17 1 0 -0.647278 -2.035655 1.525889 18 16 0 -2.160216 -0.136427 -0.770427 19 8 0 -3.231607 -0.851241 -0.195032 --------------------------------------------------------------------- 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 4.602564 3.454123 2.145062 2.777621 4.225130 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781440 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873723 4.662017 3.486551 2.137951 2.699170 15 O 5.105028 4.468843 3.452151 3.231273 4.164390 16 H 4.919749 4.222772 2.775025 2.144342 3.452332 17 H 4.047573 2.705368 2.139595 3.487820 4.665929 18 S 5.016752 4.137959 3.309053 3.695772 4.740645 19 O 5.990222 4.914789 4.088262 4.732197 5.929839 6 7 8 9 10 6 C 0.000000 7 H 4.924283 0.000000 8 H 2.183297 5.562126 0.000000 9 H 3.442431 3.718674 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639127 0.000000 11 C 3.673536 2.708272 5.302134 4.657313 2.942267 12 H 2.130542 4.928769 4.305220 5.012585 4.658595 13 H 1.088403 6.007282 2.457801 4.305813 5.306905 14 H 4.041230 3.732241 5.932748 5.612343 4.023162 15 O 4.972653 3.267574 6.035050 5.018736 3.441816 16 H 4.601990 2.095036 6.003744 4.927829 2.704322 17 H 4.882190 1.796196 4.768469 2.441811 1.080400 18 S 5.285897 2.974488 5.842184 4.389765 2.969763 19 O 6.447483 3.127788 6.765760 4.908933 3.298142 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432341 4.761378 0.000000 15 O 2.951491 4.526685 5.844377 3.443597 0.000000 16 H 1.080809 3.715143 5.561129 1.799523 2.803212 17 H 4.022521 5.615144 5.940595 5.103352 4.151833 18 S 3.736317 5.356691 6.228198 4.488373 1.410734 19 O 4.679464 6.597523 7.439401 5.497400 2.609061 16 17 18 19 16 H 0.000000 17 H 3.726841 0.000000 18 S 3.448192 3.342023 0.000000 19 O 4.122712 3.323125 1.410644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059443 0.6042939 0.5424414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053497773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.119607460930E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-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 -0.000050032 -0.000054619 -0.000101771 2 6 -0.000017327 0.000032698 0.000005186 3 6 0.000178482 0.000081088 0.000175178 4 6 0.000305657 0.000057117 0.000211482 5 6 0.000290306 -0.000053471 0.000121711 6 6 0.000104767 -0.000089756 -0.000016747 7 1 0.000030259 0.000017219 0.000033285 8 1 -0.000021224 -0.000002583 -0.000017126 9 1 -0.000011400 0.000008595 -0.000003278 10 6 0.000237600 0.000162683 0.000318239 11 6 0.000467683 0.000098063 0.000341243 12 1 0.000034718 -0.000010885 0.000015769 13 1 0.000005732 -0.000013685 -0.000005820 14 1 0.000048966 0.000002667 0.000034740 15 8 -0.000843313 0.000126231 -0.000353242 16 1 0.000043830 0.000013936 0.000035618 17 1 0.000013236 0.000016771 0.000028686 18 16 -0.000930886 0.000051962 -0.000684707 19 8 0.000112945 -0.000444030 -0.000138446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930886 RMS 0.000240994 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 = 0.009416414 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00130 # 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 2.740281 -1.174064 -0.514810 2 6 0 1.621760 -1.548034 0.136182 3 6 0 0.732603 -0.571749 0.789001 4 6 0 1.102355 0.863614 0.674156 5 6 0 2.343279 1.184461 -0.050773 6 6 0 3.113276 0.231898 -0.610990 7 1 0 -1.030759 -0.335973 1.986987 8 1 0 3.401289 -1.899297 -0.987764 9 1 0 1.333946 -2.595996 0.218031 10 6 0 -0.363095 -0.991016 1.446337 11 6 0 0.348246 1.851900 1.184976 12 1 0 2.605944 2.241017 -0.115844 13 1 0 4.028964 0.471556 -1.148321 14 1 0 0.598241 2.899210 1.090000 15 8 0 -1.777696 1.219028 -0.809981 16 1 0 -0.580822 1.691021 1.713265 17 1 0 -0.643222 -2.030685 1.534923 18 16 0 -2.169128 -0.135573 -0.777648 19 8 0 -3.230304 -0.861031 -0.197263 --------------------------------------------------------------------- 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 4.602405 3.454045 2.144809 2.777176 4.224727 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215159 3.779068 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.873942 4.662117 3.486576 2.137921 2.699423 15 O 5.121146 4.484212 3.473503 3.259399 4.190469 16 H 4.919630 4.222563 2.774793 2.144163 3.452362 17 H 4.047629 2.705470 2.139576 3.487825 4.665917 18 S 5.024923 4.147405 3.326362 3.716008 4.757380 19 O 5.987213 4.911791 4.094024 4.744019 5.938883 6 7 8 9 10 6 C 0.000000 7 H 4.923920 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718701 2.492636 0.000000 10 C 4.220577 1.080352 4.573883 2.639061 0.000000 11 C 3.673594 2.707704 5.302202 4.657292 2.942191 12 H 2.130520 4.928324 4.305231 5.012599 4.658502 13 H 1.088414 6.006916 2.457784 4.305800 5.306745 14 H 4.041451 3.731572 5.932946 5.612386 4.023059 15 O 4.993559 3.286179 6.047929 5.029268 3.460688 16 H 4.601909 2.094295 6.003595 4.927533 2.704068 17 H 4.882161 1.796273 4.768572 2.441920 1.080383 18 S 5.297793 2.996540 5.846744 4.395065 2.989925 19 O 6.450324 3.143984 6.758766 4.900506 3.307447 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432725 4.761664 0.000000 15 O 2.983289 4.554403 5.864340 3.475344 0.000000 16 H 1.080805 3.715322 5.561105 1.799547 2.832323 17 H 4.022429 5.615117 5.940566 5.103239 4.164881 18 S 3.760202 5.374707 6.238778 4.511801 1.410393 19 O 4.698575 6.609926 7.441591 5.518534 2.610007 16 17 18 19 16 H 0.000000 17 H 3.726499 0.000000 18 S 3.473299 3.356758 0.000000 19 O 4.145219 3.325892 1.410401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970419 0.6011056 0.5403357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730994345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.120756959623E-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 -0.000046513 -0.000051374 -0.000091141 2 6 -0.000015659 0.000030209 0.000008175 3 6 0.000167117 0.000073705 0.000165222 4 6 0.000284023 0.000051842 0.000195662 5 6 0.000268244 -0.000051826 0.000109532 6 6 0.000096024 -0.000084450 -0.000015661 7 1 0.000028993 0.000015577 0.000031602 8 1 -0.000019875 -0.000002190 -0.000015267 9 1 -0.000010521 0.000008206 -0.000002602 10 6 0.000224031 0.000150038 0.000298826 11 6 0.000433900 0.000088790 0.000312422 12 1 0.000031978 -0.000010421 0.000014049 13 1 0.000005051 -0.000012831 -0.000005405 14 1 0.000045181 0.000002315 0.000031304 15 8 -0.000795180 0.000120112 -0.000315678 16 1 0.000041039 0.000012757 0.000032642 17 1 0.000012518 0.000015600 0.000026859 18 16 -0.000874341 0.000053030 -0.000646029 19 8 0.000123991 -0.000409088 -0.000134512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874341 RMS 0.000225520 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 = 0.010251184 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27060 # 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 2.738987 -1.175667 -0.517429 2 6 0 1.621387 -1.547364 0.136388 3 6 0 0.737284 -0.569565 0.793868 4 6 0 1.110521 0.865021 0.679711 5 6 0 2.350831 1.183246 -0.047552 6 6 0 3.116283 0.229318 -0.611629 7 1 0 -1.021767 -0.330142 1.997034 8 1 0 3.396106 -1.901980 -0.994091 9 1 0 1.330440 -2.594562 0.217030 10 6 0 -0.356624 -0.986781 1.455243 11 6 0 0.360597 1.854593 1.194025 12 1 0 2.616874 2.239042 -0.111003 13 1 0 4.031452 0.467078 -1.150704 14 1 0 0.613597 2.901296 1.100711 15 8 0 -1.794788 1.221986 -0.816707 16 1 0 -0.567628 1.695344 1.724277 17 1 0 -0.639083 -2.025785 1.544035 18 16 0 -2.178060 -0.134631 -0.784991 19 8 0 -3.228711 -0.870813 -0.199544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876330 2.468756 1.346877 7 H 4.602251 3.453969 2.144573 2.776762 4.224345 8 H 1.089284 2.133860 3.470081 3.960026 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.874145 4.662202 3.486592 2.137893 2.699663 15 O 5.137453 4.499771 3.494995 3.287478 4.216545 16 H 4.919518 4.222361 2.774575 2.144000 3.452394 17 H 4.047678 2.705565 2.139559 3.487826 4.665899 18 S 5.033160 4.156989 3.343830 3.736231 4.774041 19 O 5.983930 4.908567 4.099602 4.755538 5.947567 6 7 8 9 10 6 C 0.000000 7 H 4.923574 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220419 1.080337 4.573817 2.638999 0.000000 11 C 3.673651 2.707180 5.302264 4.657263 2.942116 12 H 2.130499 4.927904 4.305242 5.012609 4.658407 13 H 1.088424 6.006567 2.457768 4.305787 5.306588 14 H 4.041659 3.730952 5.933127 5.612416 4.022955 15 O 5.014585 3.305117 6.061023 5.040010 3.479759 16 H 4.601835 2.093618 6.003453 4.927246 2.703830 17 H 4.882126 1.796346 4.768664 2.442022 1.080368 18 S 5.309669 3.019090 5.851373 4.400555 3.010389 19 O 6.452833 3.160361 6.751504 4.891902 3.316723 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571448 2.494367 0.000000 14 H 1.080880 2.433095 4.761935 0.000000 15 O 3.014783 4.582050 5.884430 3.506692 0.000000 16 H 1.080800 3.715496 5.561087 1.799568 2.861222 17 H 4.022338 5.615083 5.940529 5.103123 4.178130 18 S 3.783953 5.392585 6.249308 4.534983 1.410075 19 O 4.717309 6.621926 7.443429 5.539206 2.610907 16 17 18 19 16 H 0.000000 17 H 3.726177 0.000000 18 S 3.498389 3.371836 0.000000 19 O 4.167447 3.328694 1.410171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882165 0.5979502 0.5382382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444652057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.121829792773E-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=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043369 -0.000048413 -0.000081772 2 6 -0.000013624 0.000027621 0.000011256 3 6 0.000156953 0.000066306 0.000156796 4 6 0.000263709 0.000046582 0.000180835 5 6 0.000247549 -0.000050279 0.000098441 6 6 0.000087571 -0.000079344 -0.000015024 7 1 0.000027916 0.000013994 0.000030154 8 1 -0.000018661 -0.000001813 -0.000013626 9 1 -0.000009639 0.000007778 -0.000001930 10 6 0.000212887 0.000137620 0.000282752 11 6 0.000401248 0.000080148 0.000284752 12 1 0.000029412 -0.000009966 0.000012502 13 1 0.000004374 -0.000012004 -0.000005066 14 1 0.000041541 0.000002030 0.000028056 15 8 -0.000749266 0.000114557 -0.000280403 16 1 0.000038249 0.000011645 0.000029726 17 1 0.000012040 0.000014417 0.000025425 18 16 -0.000823244 0.000055091 -0.000611183 19 8 0.000134353 -0.000375968 -0.000131694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823244 RMS 0.000211283 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 = 0.011207195 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53990 # 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 2.737703 -1.177286 -0.519956 2 6 0 1.621054 -1.546730 0.136708 3 6 0 0.742013 -0.567445 0.798820 4 6 0 1.118636 0.866359 0.685201 5 6 0 2.358282 1.181987 -0.044441 6 6 0 3.119231 0.226714 -0.612294 7 1 0 -1.012559 -0.324459 2.007408 8 1 0 3.390952 -1.904659 -1.000265 9 1 0 1.327015 -2.593160 0.216209 10 6 0 -0.350031 -0.982645 1.464316 11 6 0 0.372796 1.857210 1.202832 12 1 0 2.627641 2.237019 -0.106374 13 1 0 4.033857 0.462588 -1.153136 14 1 0 0.628688 2.903304 1.110973 15 8 0 -1.812007 1.225061 -0.823093 16 1 0 -0.554544 1.699587 1.735106 17 1 0 -0.634792 -2.020987 1.553321 18 16 0 -2.187024 -0.133577 -0.792476 19 8 0 -3.226814 -0.880579 -0.201890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.602103 3.453894 2.144353 2.776377 4.223983 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486527 3.781129 11 C 4.215324 3.779097 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874330 4.662273 3.486601 2.137867 2.699891 15 O 5.153933 4.515523 3.516631 3.315462 4.242578 16 H 4.919410 4.222164 2.774369 2.143852 3.452427 17 H 4.047720 2.705652 2.139544 3.487823 4.665874 18 S 5.041481 4.166754 3.361506 3.756434 4.790623 19 O 5.980356 4.905122 4.105003 4.766724 5.955859 6 7 8 9 10 6 C 0.000000 7 H 4.923243 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220265 1.080325 4.573753 2.638941 0.000000 11 C 3.673705 2.706701 5.302317 4.657226 2.942045 12 H 2.130480 4.927504 4.305251 5.012616 4.658308 13 H 1.088433 6.006230 2.457754 4.305775 5.306432 14 H 4.041854 3.730381 5.933291 5.612431 4.022852 15 O 5.035697 3.324435 6.074316 5.050982 3.499083 16 H 4.601767 2.093009 6.003314 4.926965 2.703612 17 H 4.882083 1.796416 4.768747 2.442117 1.080354 18 S 5.321524 3.042229 5.856084 4.406298 3.031266 19 O 6.454983 3.176978 6.743957 4.883144 3.326039 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 4.762191 0.000000 15 O 3.045874 4.609579 5.904610 3.537528 0.000000 16 H 1.080795 3.715667 5.561072 1.799587 2.889770 17 H 4.022249 5.615040 5.940483 5.103009 4.191660 18 S 3.807514 5.410310 6.259780 4.557850 1.409778 19 O 4.735601 6.633489 7.444884 5.559341 2.611760 16 17 18 19 16 H 0.000000 17 H 3.725877 0.000000 18 S 3.523372 3.387404 0.000000 19 O 4.189300 3.331647 1.409953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794523 0.5948279 0.5361509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193969861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122831752307E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-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 -0.000040534 -0.000045743 -0.000073479 2 6 -0.000011339 0.000024971 0.000014299 3 6 0.000147829 0.000058945 0.000149690 4 6 0.000244655 0.000041367 0.000166877 5 6 0.000228206 -0.000048831 0.000088346 6 6 0.000079534 -0.000074480 -0.000014654 7 1 0.000027019 0.000012475 0.000028911 8 1 -0.000017566 -0.000001454 -0.000012175 9 1 -0.000008775 0.000007324 -0.000001285 10 6 0.000203940 0.000125518 0.000269552 11 6 0.000369779 0.000072161 0.000258220 12 1 0.000027021 -0.000009524 0.000011119 13 1 0.000003723 -0.000011211 -0.000004775 14 1 0.000038047 0.000001814 0.000024980 15 8 -0.000705739 0.000109551 -0.000247357 16 1 0.000035484 0.000010606 0.000026905 17 1 0.000011773 0.000013232 0.000024335 18 16 -0.000777152 0.000057910 -0.000579571 19 8 0.000144097 -0.000344634 -0.000129939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777152 RMS 0.000198221 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 = 0.012297024 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80920 # 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 2.736429 -1.178923 -0.522396 2 6 0 1.620774 -1.546144 0.137153 3 6 0 0.746803 -0.565409 0.803879 4 6 0 1.126684 0.867617 0.690618 5 6 0 2.365619 1.180681 -0.041442 6 6 0 3.122110 0.224088 -0.612991 7 1 0 -1.003091 -0.318954 2.018169 8 1 0 3.385826 -1.907332 -1.006304 9 1 0 1.323696 -2.591803 0.215587 10 6 0 -0.343269 -0.978637 1.473620 11 6 0 0.384794 1.859740 1.211350 12 1 0 2.638224 2.234949 -0.101954 13 1 0 4.036165 0.458096 -1.155623 14 1 0 0.643447 2.905229 1.120724 15 8 0 -1.829332 1.228264 -0.829110 16 1 0 -0.541637 1.703732 1.745668 17 1 0 -0.630277 -2.016326 1.562874 18 16 0 -2.196029 -0.132391 -0.800119 19 8 0 -3.224597 -0.890318 -0.204319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.601960 3.453822 2.144148 2.776020 4.223637 8 H 1.089249 2.133860 3.470153 3.960254 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874497 4.662328 3.486603 2.137844 2.700106 15 O 5.170571 4.531472 3.538415 3.343302 4.268524 16 H 4.919302 4.221971 2.774175 2.143715 3.452460 17 H 4.047754 2.705732 2.139529 3.487817 4.665841 18 S 5.049901 4.176740 3.379433 3.776603 4.807117 19 O 5.976479 4.901463 4.110237 4.777540 5.963730 6 7 8 9 10 6 C 0.000000 7 H 4.922924 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220112 1.080315 4.573691 2.638887 0.000000 11 C 3.673755 2.706268 5.302359 4.657179 2.941979 12 H 2.130462 4.927121 4.305259 5.012620 4.658205 13 H 1.088442 6.005902 2.457741 4.305762 5.306276 14 H 4.042036 3.729860 5.933434 5.612431 4.022756 15 O 5.056862 3.344182 6.087794 5.062203 3.518715 16 H 4.601701 2.092477 6.003174 4.926687 2.703417 17 H 4.882033 1.796483 4.768819 2.442206 1.080341 18 S 5.333356 3.066048 5.860890 4.412350 3.052660 19 O 6.456748 3.193900 6.736111 4.874253 3.335465 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 2.433794 4.762432 0.000000 15 O 3.076458 4.636942 5.924848 3.567731 0.000000 16 H 1.080790 3.715833 5.561058 1.799603 2.917826 17 H 4.022166 5.614988 5.940427 5.102898 4.205554 18 S 3.830827 5.427866 6.270191 4.580327 1.409499 19 O 4.753382 6.644580 7.445929 5.578860 2.612569 16 17 18 19 16 H 0.000000 17 H 3.725601 0.000000 18 S 3.548154 3.403605 0.000000 19 O 4.210680 3.334871 1.409746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707362 0.5917395 0.5340755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978755231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.123768465656E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037954 -0.000043345 -0.000066125 2 6 -0.000008927 0.000022299 0.000017237 3 6 0.000139618 0.000051674 0.000143705 4 6 0.000226843 0.000036228 0.000153736 5 6 0.000210197 -0.000047470 0.000079194 6 6 0.000072005 -0.000069913 -0.000014430 7 1 0.000026299 0.000011022 0.000027852 8 1 -0.000016580 -0.000001117 -0.000010895 9 1 -0.000007940 0.000006853 -0.000000677 10 6 0.000196950 0.000113833 0.000258789 11 6 0.000339565 0.000064848 0.000232861 12 1 0.000024799 -0.000009091 0.000009881 13 1 0.000003113 -0.000010459 -0.000004521 14 1 0.000034706 0.000001664 0.000022072 15 8 -0.000664762 0.000105050 -0.000216556 16 1 0.000032761 0.000009645 0.000024200 17 1 0.000011683 0.000012053 0.000023522 18 16 -0.000735636 0.000061298 -0.000550664 19 8 0.000153260 -0.000315070 -0.000129180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735636 RMS 0.000186283 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 = 0.013522262 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07850 # 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 2.735167 -1.180578 -0.524755 2 6 0 1.620562 -1.545616 0.137734 3 6 0 0.751667 -0.563472 0.809064 4 6 0 1.134644 0.868786 0.695947 5 6 0 2.372826 1.179327 -0.038555 6 6 0 3.124910 0.221442 -0.613723 7 1 0 -0.993323 -0.313659 2.029372 8 1 0 3.380728 -1.909996 -1.012222 9 1 0 1.320507 -2.590507 0.215176 10 6 0 -0.336296 -0.974786 1.483214 11 6 0 0.396540 1.862172 1.219526 12 1 0 2.648604 2.232833 -0.097741 13 1 0 4.038365 0.453611 -1.158170 14 1 0 0.657804 2.907067 1.129899 15 8 0 -1.846743 1.231605 -0.834727 16 1 0 -0.528974 1.707767 1.755883 17 1 0 -0.625469 -2.011834 1.572782 18 16 0 -2.205081 -0.131051 -0.807928 19 8 0 -3.222049 -0.900020 -0.206851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.601820 3.453752 2.143956 2.775687 4.223304 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215451 3.779090 2.485628 1.343781 2.440236 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.874645 4.662368 3.486601 2.137822 2.700310 15 O 5.187351 4.547619 3.560349 3.370945 4.294344 16 H 4.919193 4.221777 2.773992 2.143589 3.452492 17 H 4.047780 2.705804 2.139514 3.487808 4.665800 18 S 5.058433 4.186982 3.397648 3.796720 4.823512 19 O 5.972286 4.897592 4.115308 4.787953 5.971151 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219959 1.080306 4.573630 2.638839 0.000000 11 C 3.673799 2.705885 5.302390 4.657122 2.941923 12 H 2.130445 4.926749 4.305266 5.012620 4.658096 13 H 1.088450 6.005582 2.457728 4.305751 5.306118 14 H 4.042204 3.729390 5.933557 5.612416 4.022667 15 O 5.078052 3.364407 6.101444 5.073688 3.538709 16 H 4.601637 2.092027 6.003031 4.926410 2.703250 17 H 4.881974 1.796549 4.768882 2.442290 1.080329 18 S 5.345164 3.090627 5.865804 4.418760 3.074667 19 O 6.458104 3.211189 6.727952 4.865251 3.345068 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 4.762657 0.000000 15 O 3.106427 4.664092 5.945115 3.597178 0.000000 16 H 1.080785 3.715994 5.561043 1.799616 2.945252 17 H 4.022091 5.614925 5.940359 5.102795 4.219894 18 S 3.853822 5.445234 6.280535 4.602331 1.409239 19 O 4.770581 6.655166 7.446538 5.597684 2.613334 16 17 18 19 16 H 0.000000 17 H 3.725354 0.000000 18 S 3.572634 3.420570 0.000000 19 O 4.231493 3.338481 1.409550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620583 0.5886865 0.5320140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9799265150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124645430154E-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 -0.000035598 -0.000041228 -0.000059580 2 6 -0.000006468 0.000019637 0.000019987 3 6 0.000132150 0.000044558 0.000138694 4 6 0.000210234 0.000031220 0.000141374 5 6 0.000193506 -0.000046196 0.000070927 6 6 0.000065042 -0.000065666 -0.000014275 7 1 0.000025740 0.000009639 0.000026940 8 1 -0.000015687 -0.000000807 -0.000009754 9 1 -0.000007145 0.000006372 -0.000000119 10 6 0.000191682 0.000102671 0.000250019 11 6 0.000310717 0.000058190 0.000208740 12 1 0.000022746 -0.000008671 0.000008777 13 1 0.000002556 -0.000009751 -0.000004286 14 1 0.000031530 0.000001572 0.000019331 15 8 -0.000626474 0.000100981 -0.000188046 16 1 0.000030107 0.000008763 0.000021637 17 1 0.000011745 0.000010893 0.000022941 18 16 -0.000698261 0.000065073 -0.000523991 19 8 0.000161879 -0.000287251 -0.000129316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698261 RMS 0.000175419 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 = 0.014889132 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34779 # 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 2.733918 -1.182255 -0.527034 2 6 0 1.620427 -1.545157 0.138458 3 6 0 0.756614 -0.561652 0.814391 4 6 0 1.142495 0.869857 0.701176 5 6 0 2.379890 1.177924 -0.035785 6 6 0 3.127625 0.218780 -0.614492 7 1 0 -0.983215 -0.308604 2.041069 8 1 0 3.375661 -1.912648 -1.018031 9 1 0 1.317467 -2.589285 0.214986 10 6 0 -0.329070 -0.971119 1.493149 11 6 0 0.407983 1.864499 1.227309 12 1 0 2.658759 2.230671 -0.093733 13 1 0 4.040452 0.449141 -1.160773 14 1 0 0.671688 2.908813 1.138432 15 8 0 -1.864219 1.235093 -0.839922 16 1 0 -0.516622 1.711675 1.765673 17 1 0 -0.620302 -2.007544 1.583123 18 16 0 -2.214186 -0.129538 -0.815909 19 8 0 -3.219157 -0.909672 -0.209504 --------------------------------------------------------------------- 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 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.601684 3.453685 2.143777 2.775379 4.222980 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780805 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184057 3.394370 3.963150 3.470160 2.134054 14 H 4.874773 4.662393 3.486595 2.137801 2.700503 15 O 5.204261 4.563965 3.582431 3.398340 4.319996 16 H 4.919079 4.221582 2.773821 2.143473 3.452523 17 H 4.047797 2.705869 2.139498 3.487796 4.665750 18 S 5.067089 4.197505 3.416175 3.816759 4.839791 19 O 5.967766 4.893516 4.120223 4.797924 5.978090 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442373 3.718766 2.492856 0.000000 10 C 4.219805 1.080300 4.573569 2.638796 0.000000 11 C 3.673838 2.705553 5.302406 4.657054 2.941879 12 H 2.130430 4.926385 4.305272 5.012618 4.657980 13 H 1.088458 6.005264 2.457716 4.305739 5.305955 14 H 4.042357 3.728972 5.933657 5.612385 4.022588 15 O 5.099238 3.385155 6.115255 5.085452 3.559112 16 H 4.601571 2.091669 6.002881 4.926130 2.703114 17 H 4.881904 1.796612 4.768934 2.442370 1.080318 18 S 5.356943 3.116035 5.870837 4.425570 3.097365 19 O 6.459030 3.228901 6.719472 4.856156 3.354908 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080755 2.434452 4.762867 0.000000 15 O 3.135681 4.690981 5.965384 3.625749 0.000000 16 H 1.080779 3.716152 5.561024 1.799626 2.971914 17 H 4.022026 5.614851 5.940277 5.102701 4.234757 18 S 3.876427 5.462390 6.290810 4.623775 1.408996 19 O 4.787129 6.665212 7.446691 5.615731 2.614058 16 17 18 19 16 H 0.000000 17 H 3.725139 0.000000 18 S 3.596714 3.438419 0.000000 19 O 4.251644 3.342586 1.409363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534128 0.5856705 0.5299686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6656326671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.125467990780E-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=1.89D-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 -0.000033439 -0.000039369 -0.000053736 2 6 -0.000004043 0.000017021 0.000022528 3 6 0.000125310 0.000037658 0.000134505 4 6 0.000194798 0.000026378 0.000129805 5 6 0.000178082 -0.000044991 0.000063459 6 6 0.000058691 -0.000061767 -0.000014112 7 1 0.000025324 0.000008335 0.000026146 8 1 -0.000014880 -0.000000525 -0.000008743 9 1 -0.000006400 0.000005894 0.000000387 10 6 0.000187870 0.000092122 0.000242793 11 6 0.000283341 0.000052171 0.000185922 12 1 0.000020852 -0.000008259 0.000007793 13 1 0.000002058 -0.000009093 -0.000004065 14 1 0.000028528 0.000001520 0.000016763 15 8 -0.000591000 0.000097290 -0.000161880 16 1 0.000027544 0.000007959 0.000019235 17 1 0.000011921 0.000009771 0.000022533 18 16 -0.000664488 0.000069054 -0.000499081 19 8 0.000169930 -0.000261168 -0.000130253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664488 RMS 0.000165565 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 = 0.016393906 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61708 # 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 2.732685 -1.183954 -0.529236 2 6 0 1.620379 -1.544778 0.139328 3 6 0 0.761653 -0.559964 0.819869 4 6 0 1.150218 0.870823 0.706289 5 6 0 2.386795 1.176470 -0.033132 6 6 0 3.130250 0.216102 -0.615296 7 1 0 -0.972735 -0.303817 2.053299 8 1 0 3.370628 -1.915285 -1.023736 9 1 0 1.314591 -2.588149 0.215021 10 6 0 -0.321558 -0.967662 1.503467 11 6 0 0.419072 1.866713 1.234651 12 1 0 2.668669 2.228466 -0.089930 13 1 0 4.042422 0.444693 -1.163424 14 1 0 0.685033 2.910466 1.146263 15 8 0 -1.881742 1.238735 -0.844676 16 1 0 -0.504643 1.715444 1.774967 17 1 0 -0.614721 -2.003485 1.593960 18 16 0 -2.223340 -0.127834 -0.824056 19 8 0 -3.215912 -0.919261 -0.212298 --------------------------------------------------------------------- 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 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.601550 3.453622 2.143609 2.775093 4.222663 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780690 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 H 4.874879 4.662401 3.486586 2.137783 2.700686 15 O 5.221289 4.580509 3.604659 3.425439 4.345444 16 H 4.918959 4.221384 2.773662 2.143366 3.452553 17 H 4.047805 2.705927 2.139480 3.487781 4.665688 18 S 5.075874 4.208327 3.435026 3.836687 4.855936 19 O 5.962912 4.889236 4.124983 4.807421 5.984523 6 7 8 9 10 6 C 0.000000 7 H 4.922012 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442363 3.718776 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638760 0.000000 11 C 3.673869 2.705274 5.302406 4.656973 2.941849 12 H 2.130416 4.926023 4.305277 5.012614 4.657854 13 H 1.088464 6.004945 2.457705 4.305728 5.305787 14 H 4.042496 3.728609 5.933733 5.612336 4.022523 15 O 5.120396 3.406467 6.129217 5.097504 3.579963 16 H 4.601503 2.091410 6.002721 4.925846 2.703015 17 H 4.881823 1.796674 4.768975 2.442448 1.080307 18 S 5.368687 3.142316 5.875996 4.432808 3.120809 19 O 6.459507 3.247082 6.710664 4.846984 3.365038 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080725 2.434771 4.763061 0.000000 15 O 3.164127 4.717568 5.985634 3.653335 0.000000 16 H 1.080774 3.716307 5.561002 1.799632 2.997696 17 H 4.021973 5.614762 5.940179 5.102618 4.250209 18 S 3.898568 5.479310 6.301010 4.644573 1.408768 19 O 4.802959 6.674687 7.446370 5.632927 2.614739 16 17 18 19 16 H 0.000000 17 H 3.724959 0.000000 18 S 3.620292 3.457242 0.000000 19 O 4.271051 3.347283 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447981 0.5826941 0.5279417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3551318583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.126241267282E-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 -0.000031467 -0.000037756 -0.000048503 2 6 -0.000001720 0.000014484 0.000024836 3 6 0.000118958 0.000031042 0.000130990 4 6 0.000180467 0.000021763 0.000119002 5 6 0.000163907 -0.000043848 0.000056766 6 6 0.000052945 -0.000058230 -0.000013930 7 1 0.000025030 0.000007108 0.000025407 8 1 -0.000014145 -0.000000276 -0.000007843 9 1 -0.000005708 0.000005422 0.000000842 10 6 0.000185209 0.000082294 0.000236681 11 6 0.000257544 0.000046750 0.000164495 12 1 0.000019118 -0.000007858 0.000006923 13 1 0.000001624 -0.000008488 -0.000003853 14 1 0.000025707 0.000001498 0.000014369 15 8 -0.000558388 0.000093793 -0.000138086 16 1 0.000025096 0.000007227 0.000016999 17 1 0.000012190 0.000008703 0.000022247 18 16 -0.000633810 0.000073140 -0.000475454 19 8 0.000177443 -0.000236768 -0.000131890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633810 RMS 0.000156644 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 = 0.018041185 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88636 # 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 2.731470 -1.185679 -0.531360 2 6 0 1.620425 -1.544486 0.140348 3 6 0 0.766786 -0.558420 0.825503 4 6 0 1.157792 0.871678 0.711272 5 6 0 2.393529 1.174966 -0.030598 6 6 0 3.132781 0.213411 -0.616132 7 1 0 -0.961860 -0.299319 2.066083 8 1 0 3.365634 -1.917906 -1.029342 9 1 0 1.311893 -2.587110 0.215282 10 6 0 -0.313736 -0.964434 1.514192 11 6 0 0.429762 1.868807 1.241510 12 1 0 2.678318 2.226219 -0.086329 13 1 0 4.044275 0.440272 -1.166114 14 1 0 0.697780 2.912022 1.153341 15 8 0 -1.899295 1.242539 -0.848978 16 1 0 -0.493093 1.719065 1.783704 17 1 0 -0.608683 -1.999683 1.605338 18 16 0 -2.232538 -0.125928 -0.832354 19 8 0 -3.212306 -0.928775 -0.215250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.601417 3.453563 2.143453 2.774828 4.222348 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780567 11 C 4.215545 3.778996 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.874964 4.662392 3.486576 2.137766 2.700860 15 O 5.238427 4.597250 3.627028 3.452202 4.370658 16 H 4.918828 4.221179 2.773515 2.143268 3.452582 17 H 4.047802 2.705980 2.139461 3.487764 4.665614 18 S 5.084786 4.219453 3.454198 3.856466 4.871923 19 O 5.957718 4.884757 4.129589 4.816413 5.990427 6 7 8 9 10 6 C 0.000000 7 H 4.921713 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718791 2.492945 0.000000 10 C 4.219488 1.080290 4.573449 2.638734 0.000000 11 C 3.673892 2.705051 5.302388 4.656877 2.941836 12 H 2.130404 4.925659 4.305282 5.012606 4.657716 13 H 1.088470 6.004621 2.457695 4.305718 5.305610 14 H 4.042619 3.728299 5.933782 5.612268 4.022473 15 O 5.141509 3.428366 6.143324 5.109853 3.601292 16 H 4.601431 2.091257 6.002547 4.925553 2.702957 17 H 4.881728 1.796736 4.769006 2.442527 1.080297 18 S 5.380385 3.169484 5.881285 4.440490 3.145023 19 O 6.459522 3.265763 6.701524 4.837749 3.375493 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435086 4.763239 0.000000 15 O 3.191686 4.743818 6.005850 3.679844 0.000000 16 H 1.080767 3.716460 5.560975 1.799634 3.022499 17 H 4.021934 5.614656 5.940062 5.102548 4.266305 18 S 3.920168 5.495967 6.311129 4.664642 1.408556 19 O 4.818016 6.683567 7.445562 5.649207 2.615381 16 17 18 19 16 H 0.000000 17 H 3.724818 0.000000 18 S 3.643272 3.477098 0.000000 19 O 4.289639 3.352647 1.409017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362175 0.5797602 0.5259356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0486204261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.126970043802E-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 -0.000029665 -0.000036370 -0.000043780 2 6 0.000000454 0.000012056 0.000026891 3 6 0.000112959 0.000024793 0.000127987 4 6 0.000167177 0.000017430 0.000108966 5 6 0.000150923 -0.000042757 0.000050777 6 6 0.000047791 -0.000055061 -0.000013695 7 1 0.000024824 0.000005969 0.000024693 8 1 -0.000013472 -0.000000060 -0.000007035 9 1 -0.000005074 0.000004964 0.000001243 10 6 0.000183375 0.000073263 0.000231226 11 6 0.000233416 0.000041874 0.000144507 12 1 0.000017535 -0.000007470 0.000006152 13 1 0.000001251 -0.000007935 -0.000003650 14 1 0.000023076 0.000001483 0.000012155 15 8 -0.000528621 0.000090411 -0.000116641 16 1 0.000022778 0.000006563 0.000014935 17 1 0.000012514 0.000007711 0.000022027 18 16 -0.000605604 0.000077154 -0.000452662 19 8 0.000184363 -0.000214018 -0.000134093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605604 RMS 0.000148556 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 = 0.019813576 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15564 # 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 2.730277 -1.187431 -0.533404 2 6 0 1.620569 -1.544288 0.141516 3 6 0 0.772012 -0.557029 0.831292 4 6 0 1.165200 0.872418 0.716112 5 6 0 2.400084 1.173409 -0.028182 6 6 0 3.135216 0.210707 -0.616993 7 1 0 -0.950582 -0.295123 2.079425 8 1 0 3.360683 -1.920512 -1.034849 9 1 0 1.309379 -2.586178 0.215770 10 6 0 -0.305592 -0.961448 1.525331 11 6 0 0.440017 1.870778 1.247854 12 1 0 2.687695 2.223932 -0.082926 13 1 0 4.046013 0.435881 -1.168829 14 1 0 0.709880 2.913484 1.159630 15 8 0 -1.916871 1.246508 -0.852828 16 1 0 -0.482018 1.722532 1.791838 17 1 0 -0.602160 -1.996153 1.617279 18 16 0 -2.241766 -0.123809 -0.840783 19 8 0 -3.208334 -0.938204 -0.218380 --------------------------------------------------------------------- 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 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.601283 3.453508 2.143306 2.774582 4.222032 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442282 1.344052 2.486187 3.780437 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875025 4.662364 3.486563 2.137750 2.701026 15 O 5.255670 4.614189 3.649534 3.478602 4.395621 16 H 4.918686 4.220965 2.773380 2.143177 3.452610 17 H 4.047790 2.706027 2.139440 3.487745 4.665526 18 S 5.093818 4.230875 3.473669 3.876055 4.887726 19 O 5.952181 4.880079 4.134037 4.824875 5.995785 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718812 2.492991 0.000000 10 C 4.219320 1.080287 4.573390 2.638717 0.000000 11 C 3.673907 2.704885 5.302349 4.656763 2.941841 12 H 2.130394 4.925287 4.305286 5.012597 4.657564 13 H 1.088475 6.004289 2.457686 4.305708 5.305422 14 H 4.042728 3.728044 5.933802 5.612179 4.022439 15 O 5.162566 3.450861 6.157574 5.122506 3.623110 16 H 4.601354 2.091217 6.002356 4.925248 2.702942 17 H 4.881617 1.796798 4.769028 2.442609 1.080288 18 S 5.392024 3.197518 5.886700 4.448617 3.170000 19 O 6.459065 3.284951 6.692050 4.828461 3.386293 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080669 2.435401 4.763404 0.000000 15 O 3.218307 4.769710 6.026024 3.705215 0.000000 16 H 1.080761 3.716614 5.560943 1.799632 3.046253 17 H 4.021911 5.614531 5.939925 5.102493 4.283076 18 S 3.941161 5.512334 6.321158 4.683911 1.408358 19 O 4.832255 6.691831 7.444261 5.664522 2.615983 16 17 18 19 16 H 0.000000 17 H 3.724718 0.000000 18 S 3.665567 3.498006 0.000000 19 O 4.307353 3.358726 1.408857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276790 0.5768721 0.5239528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7463358509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.127658641126E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028019 -0.000035192 -0.000039481 2 6 0.000002424 0.000009758 0.000028692 3 6 0.000107191 0.000018982 0.000125309 4 6 0.000154850 0.000013431 0.000099681 5 6 0.000139053 -0.000041710 0.000045423 6 6 0.000043206 -0.000052236 -0.000013390 7 1 0.000024668 0.000004923 0.000023959 8 1 -0.000012852 0.000000119 -0.000006306 9 1 -0.000004498 0.000004527 0.000001594 10 6 0.000182008 0.000065093 0.000225990 11 6 0.000211022 0.000037490 0.000125974 12 1 0.000016094 -0.000007098 0.000005470 13 1 0.000000939 -0.000007437 -0.000003450 14 1 0.000020642 0.000001456 0.000010124 15 8 -0.000501605 0.000087032 -0.000097479 16 1 0.000020605 0.000005964 0.000013039 17 1 0.000012857 0.000006812 0.000021820 18 16 -0.000579222 0.000080956 -0.000430234 19 8 0.000190635 -0.000192871 -0.000136734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579222 RMS 0.000141179 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 = 0.021695386 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42492 # 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 2.729106 -1.189213 -0.535367 2 6 0 1.620809 -1.544190 0.142831 3 6 0 0.777328 -0.555794 0.837226 4 6 0 1.172429 0.873042 0.720795 5 6 0 2.406453 1.171801 -0.025886 6 6 0 3.137557 0.207988 -0.617875 7 1 0 -0.938905 -0.291232 2.093302 8 1 0 3.355780 -1.923106 -1.040250 9 1 0 1.307049 -2.585358 0.216480 10 6 0 -0.297127 -0.958708 1.536874 11 6 0 0.449812 1.872625 1.253660 12 1 0 2.696792 2.221606 -0.079718 13 1 0 4.047643 0.431520 -1.171556 14 1 0 0.721306 2.914852 1.165108 15 8 0 -1.934469 1.250642 -0.856230 16 1 0 -0.471450 1.725840 1.799333 17 1 0 -0.595145 -1.992903 1.629780 18 16 0 -2.251008 -0.121476 -0.849310 19 8 0 -3.203993 -0.947540 -0.221705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469021 1.346811 7 H 4.601149 3.453459 2.143169 2.774353 4.221711 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780295 11 C 4.215525 3.778862 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875062 4.662318 3.486550 2.137736 2.701187 15 O 5.273024 4.631330 3.672172 3.504626 4.420327 16 H 4.918528 4.220740 2.773257 2.143093 3.452638 17 H 4.047768 2.706070 2.139417 3.487722 4.665423 18 S 5.102956 4.242574 3.493402 3.895410 4.903319 19 O 5.946297 4.875202 4.138323 4.832793 6.000588 6 7 8 9 10 6 C 0.000000 7 H 4.921102 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718842 2.493040 0.000000 10 C 4.219144 1.080285 4.573332 2.638714 0.000000 11 C 3.673912 2.704776 5.302288 4.656631 2.941866 12 H 2.130385 4.924902 4.305290 5.012586 4.657394 13 H 1.088479 6.003943 2.457678 4.305700 5.305220 14 H 4.042822 3.727843 5.933793 5.612067 4.022423 15 O 5.183569 3.473941 6.171975 5.135469 3.645417 16 H 4.601271 2.091294 6.002144 4.924928 2.702975 17 H 4.881489 1.796861 4.769040 2.442696 1.080280 18 S 5.403586 3.226360 5.892233 4.457173 3.195697 19 O 6.458130 3.304637 6.682243 4.819123 3.397439 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435719 4.763556 0.000000 15 O 3.243962 4.795240 6.046161 3.729415 0.000000 16 H 1.080754 3.716769 5.560904 1.799627 3.068917 17 H 4.021904 5.614385 5.939764 5.102452 4.300537 18 S 3.961484 5.528384 6.331087 4.702320 1.408174 19 O 4.845650 6.699471 7.442463 5.678846 2.616547 16 17 18 19 16 H 0.000000 17 H 3.724661 0.000000 18 S 3.687101 3.519944 0.000000 19 O 4.324158 3.365541 1.408705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191951 0.5740330 0.5219952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485361234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.128310796571E-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 -0.000026502 -0.000034198 -0.000035516 2 6 0.000004151 0.000007616 0.000030226 3 6 0.000101553 0.000013685 0.000122772 4 6 0.000143389 0.000009819 0.000091103 5 6 0.000128227 -0.000040700 0.000040636 6 6 0.000039146 -0.000049742 -0.000013003 7 1 0.000024519 0.000003977 0.000023171 8 1 -0.000012274 0.000000263 -0.000005638 9 1 -0.000003980 0.000004115 0.000001898 10 6 0.000180723 0.000057828 0.000220558 11 6 0.000190390 0.000033542 0.000108897 12 1 0.000014787 -0.000006745 0.000004867 13 1 0.000000684 -0.000006992 -0.000003252 14 1 0.000018407 0.000001401 0.000008274 15 8 -0.000477203 0.000083520 -0.000080461 16 1 0.000018588 0.000005425 0.000011306 17 1 0.000013183 0.000006022 0.000021576 18 16 -0.000553996 0.000084402 -0.000407723 19 8 0.000196209 -0.000173236 -0.000139691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553996 RMS 0.000134375 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 = 0.023674452 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69420 # 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 2.727959 -1.191030 -0.537244 2 6 0 1.621144 -1.544193 0.144289 3 6 0 0.782723 -0.554716 0.843292 4 6 0 1.179470 0.873552 0.725314 5 6 0 2.412637 1.170141 -0.023706 6 6 0 3.139807 0.205252 -0.618769 7 1 0 -0.926849 -0.287637 2.107673 8 1 0 3.350929 -1.925694 -1.045538 9 1 0 1.304899 -2.584653 0.217407 10 6 0 -0.288356 -0.956210 1.548790 11 6 0 0.459133 1.874352 1.258916 12 1 0 2.705613 2.219241 -0.076699 13 1 0 4.049175 0.427183 -1.174280 14 1 0 0.732044 2.916130 1.169771 15 8 0 -1.952102 1.254943 -0.859196 16 1 0 -0.461408 1.728995 1.806172 17 1 0 -0.587650 -1.989927 1.642816 18 16 0 -2.260241 -0.118929 -0.857898 19 8 0 -3.199280 -0.956783 -0.225243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.601013 3.453415 2.143042 2.774140 4.221381 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780142 11 C 4.215486 3.778770 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875074 4.662252 3.486536 2.137723 2.701344 15 O 5.290502 4.648681 3.694943 3.530280 4.444793 16 H 4.918353 4.220501 2.773145 2.143016 3.452666 17 H 4.047735 2.706110 2.139391 3.487698 4.665303 18 S 5.112178 4.254516 3.513344 3.914485 4.918675 19 O 5.940066 4.870122 4.142436 4.840159 6.004835 6 7 8 9 10 6 C 0.000000 7 H 4.920784 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442331 3.718882 2.493090 0.000000 10 C 4.218958 1.080283 4.573275 2.638725 0.000000 11 C 3.673909 2.704723 5.302202 4.656477 2.941912 12 H 2.130379 4.924499 4.305295 5.012573 4.657204 13 H 1.088483 6.003581 2.457672 4.305693 5.305003 14 H 4.042902 3.727695 5.933753 5.611932 4.022423 15 O 5.204535 3.497572 6.186543 5.148750 3.668194 16 H 4.601182 2.091493 6.001909 4.924588 2.703056 17 H 4.881343 1.796925 4.769044 2.442792 1.080273 18 S 5.415052 3.255919 5.897868 4.466128 3.222036 19 O 6.456718 3.324785 6.672100 4.809732 3.408911 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436045 4.763695 0.000000 15 O 3.268657 4.820423 6.066283 3.752451 0.000000 16 H 1.080747 3.716929 5.560860 1.799618 3.090482 17 H 4.021913 5.614215 5.939578 5.102427 4.318678 18 S 3.981088 5.544097 6.340904 4.719830 1.408004 19 O 4.858193 6.706486 7.440170 5.692173 2.617075 16 17 18 19 16 H 0.000000 17 H 3.724648 0.000000 18 S 3.707815 3.542847 0.000000 19 O 4.340046 3.373077 1.408561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107818 0.5712462 0.5200642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554788087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.128929578290E-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 -0.000025097 -0.000033363 -0.000031798 2 6 0.000005613 0.000005642 0.000031476 3 6 0.000095951 0.000008966 0.000120179 4 6 0.000132699 0.000006633 0.000083165 5 6 0.000118349 -0.000039712 0.000036338 6 6 0.000035579 -0.000047562 -0.000012509 7 1 0.000024335 0.000003136 0.000022300 8 1 -0.000011724 0.000000369 -0.000005016 9 1 -0.000003520 0.000003731 0.000002158 10 6 0.000179140 0.000051483 0.000214564 11 6 0.000171519 0.000029987 0.000093254 12 1 0.000013599 -0.000006414 0.000004328 13 1 0.000000479 -0.000006599 -0.000003051 14 1 0.000016370 0.000001309 0.000006605 15 8 -0.000455211 0.000079769 -0.000065403 16 1 0.000016732 0.000004939 0.000009728 17 1 0.000013453 0.000005351 0.000021254 18 16 -0.000529295 0.000087354 -0.000384724 19 8 0.000201029 -0.000155019 -0.000142846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529295 RMS 0.000128005 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 = 0.025740794 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96348 # 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 2.726838 -1.192887 -0.539028 2 6 0 1.621565 -1.544298 0.145886 3 6 0 0.788186 -0.553788 0.849468 4 6 0 1.186321 0.873953 0.729661 5 6 0 2.418641 1.168428 -0.021641 6 6 0 3.141973 0.202493 -0.619667 7 1 0 -0.914448 -0.284318 2.122472 8 1 0 3.346136 -1.928285 -1.050698 9 1 0 1.302917 -2.584063 0.218545 10 6 0 -0.279306 -0.953938 1.561034 11 6 0 0.467982 1.875963 1.263623 12 1 0 2.714166 2.216836 -0.073865 13 1 0 4.050619 0.422859 -1.176984 14 1 0 0.742105 2.917325 1.173633 15 8 0 -1.969795 1.259410 -0.861742 16 1 0 -0.451892 1.732003 1.812351 17 1 0 -0.579706 -1.987211 1.656338 18 16 0 -2.269438 -0.116172 -0.866503 19 8 0 -3.194194 -0.965937 -0.229015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.600874 3.453376 2.142922 2.773941 4.221039 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215426 3.778660 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.875060 4.662166 3.486521 2.137711 2.701497 15 O 5.308132 4.666257 3.717847 3.555589 4.469051 16 H 4.918159 4.220246 2.773045 2.142945 3.452695 17 H 4.047693 2.706148 2.139362 3.487670 4.665164 18 S 5.121458 4.266659 3.533430 3.933238 4.933769 19 O 5.933484 4.864832 4.146365 4.846975 6.008530 6 7 8 9 10 6 C 0.000000 7 H 4.920454 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718934 2.493143 0.000000 10 C 4.218760 1.080282 4.573218 2.638752 0.000000 11 C 3.673895 2.704728 5.302089 4.656300 2.941978 12 H 2.130375 4.924074 4.305301 5.012559 4.656992 13 H 1.088486 6.003200 2.457667 4.305688 5.304769 14 H 4.042969 3.727598 5.933680 5.611770 4.022442 15 O 5.225499 3.521702 6.201308 5.162359 3.691410 16 H 4.601085 2.091814 6.001648 4.924225 2.703188 17 H 4.881178 1.796991 4.769041 2.442898 1.080267 18 S 5.426402 3.286067 5.903588 4.475437 3.248910 19 O 6.454831 3.345346 6.661621 4.800276 3.420672 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436382 4.763824 0.000000 15 O 3.292426 4.845297 6.086426 3.774365 0.000000 16 H 1.080739 3.717095 5.560809 1.799605 3.110972 17 H 4.021939 5.614019 5.939366 5.102418 4.337468 18 S 3.999938 5.559452 6.350597 4.736417 1.407848 19 O 4.869898 6.712886 7.437387 5.704525 2.617569 16 17 18 19 16 H 0.000000 17 H 3.724679 0.000000 18 S 3.727664 3.566610 0.000000 19 O 4.355029 3.381288 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024582 0.5685146 0.5181605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8674039209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.129517355142E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023766 -0.000032660 -0.000028255 2 6 0.000006781 0.000003847 0.000032442 3 6 0.000090325 0.000004872 0.000117334 4 6 0.000122695 0.000003900 0.000075801 5 6 0.000109329 -0.000038739 0.000032457 6 6 0.000032461 -0.000045666 -0.000011900 7 1 0.000024071 0.000002405 0.000021326 8 1 -0.000011191 0.000000438 -0.000004427 9 1 -0.000003116 0.000003380 0.000002376 10 6 0.000176911 0.000046049 0.000207726 11 6 0.000154365 0.000026789 0.000078990 12 1 0.000012520 -0.000006105 0.000003842 13 1 0.000000320 -0.000006255 -0.000002846 14 1 0.000014530 0.000001177 0.000005115 15 8 -0.000435399 0.000075635 -0.000052081 16 1 0.000015040 0.000004504 0.000008292 17 1 0.000013634 0.000004800 0.000020820 18 16 -0.000504575 0.000089708 -0.000360906 19 8 0.000205065 -0.000138079 -0.000146105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504575 RMS 0.000121935 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 = 0.027901351 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23277 # 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 2.725744 -1.194791 -0.540712 2 6 0 1.622064 -1.544503 0.147614 3 6 0 0.793699 -0.553000 0.855732 4 6 0 1.192983 0.874251 0.733828 5 6 0 2.424474 1.166661 -0.019688 6 6 0 3.144064 0.199702 -0.620560 7 1 0 -0.901750 -0.281244 2.137618 8 1 0 3.341403 -1.930893 -1.055712 9 1 0 1.301089 -2.583585 0.219889 10 6 0 -0.270015 -0.951870 1.573546 11 6 0 0.476373 1.877469 1.267788 12 1 0 2.722468 2.214388 -0.071212 13 1 0 4.051993 0.418535 -1.179654 14 1 0 0.751516 2.918442 1.176717 15 8 0 -1.987587 1.264042 -0.863884 16 1 0 -0.442893 1.734879 1.817877 17 1 0 -0.571361 -1.984730 1.670281 18 16 0 -2.278569 -0.113215 -0.875077 19 8 0 -3.188732 -0.975015 -0.233043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469029 1.346799 7 H 4.600732 3.453344 2.142810 2.773753 4.220684 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497493 3.922210 10 C 3.674734 2.442225 1.343816 2.486003 3.779794 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498259 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 H 4.875021 4.662058 3.486506 2.137700 2.701650 15 O 5.325954 4.684083 3.740892 3.580593 4.493154 16 H 4.917944 4.219973 2.772955 2.142880 3.452726 17 H 4.047641 2.706184 2.139330 3.487640 4.665007 18 S 5.130765 4.278951 3.553581 3.951625 4.948574 19 O 5.926549 4.859319 4.150095 4.853252 6.011687 6 7 8 9 10 6 C 0.000000 7 H 4.920109 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719000 2.493199 0.000000 10 C 4.218549 1.080281 4.573163 2.638797 0.000000 11 C 3.673873 2.704786 5.301949 4.656098 2.942064 12 H 2.130373 4.923624 4.305308 5.012545 4.656756 13 H 1.088489 6.002796 2.457664 4.305685 5.304515 14 H 4.043024 3.727548 5.933574 5.611582 4.022477 15 O 5.246510 3.546261 6.216312 5.176310 3.715021 16 H 4.600979 2.092257 6.001357 4.923837 2.703369 17 H 4.880992 1.797060 4.769031 2.443018 1.080263 18 S 5.437614 3.316655 5.909370 4.485045 3.276185 19 O 6.452475 3.366250 6.650800 4.790734 3.432667 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494268 0.000000 14 H 1.080567 2.436733 4.763945 0.000000 15 O 3.315330 4.869918 6.106646 3.795231 0.000000 16 H 1.080731 3.717270 5.560752 1.799589 3.130432 17 H 4.021981 5.613796 5.939126 5.102422 4.356857 18 S 4.018009 5.574433 6.360152 4.752075 1.407704 19 O 4.880794 6.718688 7.434121 5.715942 2.618031 16 17 18 19 16 H 0.000000 17 H 3.724753 0.000000 18 S 3.746619 3.591097 0.000000 19 O 4.369145 3.390103 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942458 0.5658411 0.5162840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5845272776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.130075832920E-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=1.79D-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 -0.000022481 -0.000032067 -0.000024830 2 6 0.000007647 0.000002238 0.000033116 3 6 0.000084635 0.000001438 0.000114078 4 6 0.000113297 0.000001628 0.000068925 5 6 0.000101079 -0.000037773 0.000028919 6 6 0.000029750 -0.000044022 -0.000011166 7 1 0.000023696 0.000001785 0.000020241 8 1 -0.000010664 0.000000470 -0.000003859 9 1 -0.000002764 0.000003063 0.000002557 10 6 0.000173742 0.000041492 0.000199847 11 6 0.000138856 0.000023925 0.000066044 12 1 0.000011537 -0.000005819 0.000003401 13 1 0.000000205 -0.000005958 -0.000002630 14 1 0.000012881 0.000001008 0.000003795 15 8 -0.000417512 0.000070972 -0.000040243 16 1 0.000013509 0.000004117 0.000006991 17 1 0.000013697 0.000004367 0.000020252 18 16 -0.000479412 0.000091404 -0.000336055 19 8 0.000208303 -0.000122268 -0.000149381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479412 RMS 0.000116055 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 = 0.030173850 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50205 # 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 2.724677 -1.196752 -0.542286 2 6 0 1.622629 -1.544807 0.149468 3 6 0 0.799245 -0.552339 0.862053 4 6 0 1.199462 0.874457 0.737811 5 6 0 2.430151 1.164836 -0.017846 6 6 0 3.146093 0.196868 -0.621438 7 1 0 -0.888813 -0.278375 2.153018 8 1 0 3.336735 -1.933533 -1.060556 9 1 0 1.299393 -2.583215 0.221431 10 6 0 -0.260533 -0.949976 1.586255 11 6 0 0.484328 1.878881 1.271427 12 1 0 2.730540 2.211894 -0.068738 13 1 0 4.053316 0.414190 -1.182271 14 1 0 0.760319 2.919492 1.179060 15 8 0 -2.005529 1.268838 -0.865632 16 1 0 -0.434388 1.737642 1.822765 17 1 0 -0.562680 -1.982451 1.684565 18 16 0 -2.287599 -0.110066 -0.883574 19 8 0 -3.182890 -0.984033 -0.237349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.600586 3.453317 2.142705 2.773576 4.220312 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442228 1.343767 2.485960 3.779596 11 C 4.215238 3.778380 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470309 2.134015 14 H 4.874956 4.661931 3.486491 2.137689 2.701803 15 O 5.344019 4.702186 3.764085 3.605348 4.517169 16 H 4.917705 4.219681 2.772874 2.142821 3.452759 17 H 4.047579 2.706220 2.139295 3.487607 4.664831 18 S 5.140066 4.291333 3.573713 3.969606 4.963066 19 O 5.919255 4.853566 4.153605 4.859005 6.014320 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442324 3.719081 2.493259 0.000000 10 C 4.218324 1.080280 4.573109 2.638860 0.000000 11 C 3.673840 2.704898 5.301780 4.655870 2.942170 12 H 2.130374 4.923145 4.305316 5.012530 4.656494 13 H 1.088492 6.002369 2.457663 4.305684 5.304241 14 H 4.043067 3.727545 5.933435 5.611367 4.022528 15 O 5.267633 3.571159 6.231610 5.190619 3.738970 16 H 4.600865 2.092820 6.001037 4.923421 2.703600 17 H 4.880786 1.797132 4.769016 2.443152 1.080260 18 S 5.448664 3.347510 5.915192 4.494887 3.303710 19 O 6.449657 3.387418 6.639633 4.781079 3.444831 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437101 4.764058 0.000000 15 O 3.337448 4.894358 6.127012 3.815146 0.000000 16 H 1.080723 3.717455 5.560688 1.799570 3.148927 17 H 4.022038 5.613546 5.938859 5.102441 4.376779 18 S 4.035284 5.589023 6.369558 4.766811 1.407573 19 O 4.890927 6.723915 7.430382 5.726484 2.618463 16 17 18 19 16 H 0.000000 17 H 3.724869 0.000000 18 S 3.764663 3.616145 0.000000 19 O 4.382447 3.399425 1.408179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861675 0.5632281 0.5144343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070481826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130606153083E-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 -0.000021212 -0.000031561 -0.000021476 2 6 0.000008203 0.000000814 0.000033494 3 6 0.000078868 -0.000001333 0.000110292 4 6 0.000104442 -0.000000181 0.000062459 5 6 0.000093510 -0.000036797 0.000025666 6 6 0.000027412 -0.000042604 -0.000010301 7 1 0.000023180 0.000001278 0.000019047 8 1 -0.000010132 0.000000464 -0.000003305 9 1 -0.000002463 0.000002782 0.000002698 10 6 0.000169427 0.000037757 0.000190843 11 6 0.000124903 0.000021381 0.000054340 12 1 0.000010640 -0.000005558 0.000002994 13 1 0.000000127 -0.000005703 -0.000002405 14 1 0.000011416 0.000000811 0.000002640 15 8 -0.000401284 0.000065621 -0.000029631 16 1 0.000012131 0.000003776 0.000005810 17 1 0.000013621 0.000004043 0.000019540 18 16 -0.000453530 0.000092437 -0.000310106 19 8 0.000210742 -0.000107428 -0.000152597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453530 RMS 0.000110285 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 = 0.032587932 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77133 # 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 2.723640 -1.198779 -0.543737 2 6 0 1.623245 -1.545204 0.151442 3 6 0 0.804800 -0.551786 0.868402 4 6 0 1.205765 0.874580 0.741603 5 6 0 2.435687 1.162951 -0.016114 6 6 0 3.148074 0.193979 -0.622291 7 1 0 -0.875701 -0.275665 2.168569 8 1 0 3.332139 -1.936227 -1.065203 9 1 0 1.297805 -2.582947 0.223165 10 6 0 -0.250914 -0.948220 1.599084 11 6 0 0.491878 1.880215 1.274555 12 1 0 2.738409 2.209348 -0.066442 13 1 0 4.054607 0.409801 -1.184819 14 1 0 0.768568 2.920485 1.180699 15 8 0 -2.023682 1.273797 -0.866994 16 1 0 -0.426347 1.740314 1.827036 17 1 0 -0.553735 -1.980332 1.699100 18 16 0 -2.296495 -0.106738 -0.891943 19 8 0 -3.176660 -0.993015 -0.241960 --------------------------------------------------------------------- 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 2.873128 2.525458 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.600435 3.453297 2.142606 2.773408 4.219922 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442238 1.343722 2.485917 3.779382 11 C 4.215110 3.778210 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090469 13 H 2.184030 3.393989 3.962526 3.470306 2.134012 14 H 4.874866 4.661783 3.486475 2.137679 2.701958 15 O 5.362387 4.720599 3.787435 3.629915 4.541173 16 H 4.917444 4.219369 2.772801 2.142767 3.452795 17 H 4.047510 2.706256 2.139257 3.487572 4.664636 18 S 5.149326 4.303742 3.593733 3.987140 4.977221 19 O 5.911595 4.847552 4.156875 4.864253 6.016447 6 7 8 9 10 6 C 0.000000 7 H 4.919373 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719176 2.493322 0.000000 10 C 4.218085 1.080278 4.573057 2.638942 0.000000 11 C 3.673798 2.705060 5.301583 4.655615 2.942295 12 H 2.130377 4.922637 4.305326 5.012516 4.656207 13 H 1.088494 6.001917 2.457665 4.305685 5.303946 14 H 4.043100 3.727583 5.933264 5.611125 4.022594 15 O 5.288946 3.596294 6.247268 5.205305 3.763191 16 H 4.600743 2.093498 6.000685 4.922976 2.703877 17 H 4.880560 1.797207 4.768997 2.443302 1.080259 18 S 5.459531 3.378449 5.921028 4.504894 3.331322 19 O 6.446384 3.408761 6.628110 4.771274 3.457086 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437489 4.764165 0.000000 15 O 3.358871 4.918704 6.147610 3.834225 0.000000 16 H 1.080715 3.717651 5.560619 1.799549 3.166530 17 H 4.022110 5.613267 5.938564 5.102473 4.397151 18 S 4.051755 5.603210 6.378800 4.780642 1.407455 19 O 4.900351 6.728594 7.426177 5.736224 2.618867 16 17 18 19 16 H 0.000000 17 H 3.725024 0.000000 18 S 3.781785 3.641575 0.000000 19 O 4.395003 3.409141 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782474 0.5606782 0.5126104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351667542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.131109037735E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019934 -0.000031116 -0.000018176 2 6 0.000008448 -0.000000427 0.000033579 3 6 0.000073037 -0.000003447 0.000105911 4 6 0.000096082 -0.000001553 0.000056327 5 6 0.000086546 -0.000035806 0.000022653 6 6 0.000025417 -0.000041385 -0.000009308 7 1 0.000022510 0.000000879 0.000017753 8 1 -0.000009589 0.000000422 -0.000002765 9 1 -0.000002208 0.000002535 0.000002803 10 6 0.000163849 0.000034775 0.000180732 11 6 0.000112397 0.000019153 0.000043800 12 1 0.000009818 -0.000005318 0.000002616 13 1 0.000000083 -0.000005486 -0.000002168 14 1 0.000010123 0.000000597 0.000001636 15 8 -0.000386455 0.000059411 -0.000019989 16 1 0.000010900 0.000003479 0.000004744 17 1 0.000013395 0.000003819 0.000018687 18 16 -0.000426823 0.000092867 -0.000283142 19 8 0.000212406 -0.000093398 -0.000155692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426823 RMS 0.000104585 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 = 0.035187782 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04062 # 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 2.722635 -1.200884 -0.545054 2 6 0 1.623896 -1.545692 0.153529 3 6 0 0.810342 -0.551323 0.874744 4 6 0 1.211901 0.874632 0.745197 5 6 0 2.441100 1.161001 -0.014492 6 6 0 3.150022 0.191019 -0.623105 7 1 0 -0.862489 -0.273062 2.184160 8 1 0 3.327621 -1.938996 -1.069621 9 1 0 1.296298 -2.582774 0.225086 10 6 0 -0.241221 -0.946562 1.611952 11 6 0 0.499058 1.881487 1.277191 12 1 0 2.746103 2.206744 -0.064326 13 1 0 4.055893 0.405340 -1.187277 14 1 0 0.776322 2.921432 1.181676 15 8 0 -2.042112 1.278918 -0.867964 16 1 0 -0.418735 1.742923 1.830709 17 1 0 -0.544611 -1.978330 1.713791 18 16 0 -2.305217 -0.103242 -0.900136 19 8 0 -3.170034 -1.001985 -0.246903 --------------------------------------------------------------------- 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 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.600280 3.453283 2.142514 2.773249 4.219515 8 H 1.089031 2.133884 3.470286 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922221 10 C 3.674479 2.442256 1.343680 2.485875 3.779152 11 C 4.214959 3.778020 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134010 14 H 4.874753 4.661616 3.486458 2.137670 2.702115 15 O 5.381125 4.739355 3.810946 3.654359 4.565251 16 H 4.917159 4.219036 2.772736 2.142718 3.452834 17 H 4.047432 2.706292 2.139217 3.487535 4.664422 18 S 5.158508 4.316110 3.613542 4.004183 4.991013 19 O 5.903559 4.841253 4.159878 4.869016 6.018086 6 7 8 9 10 6 C 0.000000 7 H 4.918979 0.000000 8 H 2.183548 5.560526 0.000000 9 H 3.442332 3.719287 2.493389 0.000000 10 C 4.217831 1.080277 4.573006 2.639043 0.000000 11 C 3.673747 2.705270 5.301357 4.655335 2.942438 12 H 2.130383 4.922099 4.305339 5.012502 4.655894 13 H 1.088497 6.001441 2.457668 4.305689 5.303631 14 H 4.043123 3.727662 5.933062 5.610857 4.022674 15 O 5.310530 3.621548 6.263359 5.220383 3.787605 16 H 4.600613 2.094287 6.000302 4.922501 2.704200 17 H 4.880315 1.797284 4.768974 2.443469 1.080260 18 S 5.470189 3.409279 5.926852 4.514987 3.358847 19 O 6.442662 3.430184 6.616221 4.761280 3.469347 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437896 4.764267 0.000000 15 O 3.379693 4.943045 6.168530 3.852589 0.000000 16 H 1.080706 3.717860 5.560545 1.799524 3.183314 17 H 4.022195 5.612962 5.938241 5.102516 4.417876 18 S 4.067415 5.616978 6.387865 4.793587 1.407347 19 O 4.909126 6.732752 7.421515 5.745239 2.619245 16 17 18 19 16 H 0.000000 17 H 3.725216 0.000000 18 S 3.797980 3.667193 0.000000 19 O 4.406886 3.419125 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705113 0.5581944 0.5108113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7691112326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.131584957766E-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=1.74D-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 -0.000018635 -0.000030709 -0.000014930 2 6 0.000008399 -0.000001493 0.000033374 3 6 0.000067169 -0.000004928 0.000100918 4 6 0.000088183 -0.000002510 0.000050494 5 6 0.000080127 -0.000034791 0.000019844 6 6 0.000023728 -0.000040338 -0.000008203 7 1 0.000021680 0.000000585 0.000016384 8 1 -0.000009030 0.000000345 -0.000002237 9 1 -0.000001997 0.000002323 0.000002874 10 6 0.000157000 0.000032463 0.000169636 11 6 0.000101218 0.000017233 0.000034328 12 1 0.000009064 -0.000005099 0.000002263 13 1 0.000000071 -0.000005305 -0.000001919 14 1 0.000008991 0.000000377 0.000000775 15 8 -0.000372776 0.000052129 -0.000011087 16 1 0.000009805 0.000003226 0.000003778 17 1 0.000013016 0.000003675 0.000017701 18 16 -0.000399355 0.000092838 -0.000255378 19 8 0.000213341 -0.000080021 -0.000158616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399355 RMS 0.000098952 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 = 0.038036193 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30990 # 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 2.721664 -1.203079 -0.546219 2 6 0 1.624566 -1.546265 0.155721 3 6 0 0.815844 -0.550929 0.881043 4 6 0 1.217879 0.874626 0.748584 5 6 0 2.446410 1.158983 -0.012981 6 6 0 3.151953 0.187972 -0.623871 7 1 0 -0.849256 -0.270511 2.199679 8 1 0 3.323188 -1.941864 -1.073776 9 1 0 1.294842 -2.582686 0.227187 10 6 0 -0.231521 -0.944961 1.624774 11 6 0 0.505905 1.882717 1.279349 12 1 0 2.753650 2.204073 -0.062394 13 1 0 4.057197 0.400778 -1.189624 14 1 0 0.783645 2.922346 1.182029 15 8 0 -2.060886 1.284196 -0.868528 16 1 0 -0.411517 1.745499 1.833801 17 1 0 -0.535399 -1.976396 1.728540 18 16 0 -2.313726 -0.099590 -0.908107 19 8 0 -3.163002 -1.010972 -0.252210 --------------------------------------------------------------------- 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 2.873107 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 4.600121 3.453274 2.142426 2.773097 4.219091 8 H 1.089014 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778906 11 C 4.214787 3.777811 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470289 2.134009 14 H 4.874618 4.661431 3.486441 2.137661 2.702275 15 O 5.400297 4.758481 3.834612 3.678736 4.589483 16 H 4.916852 4.218684 2.772678 2.142674 3.452876 17 H 4.047346 2.706330 2.139174 3.487496 4.664191 18 S 5.167573 4.328365 3.633039 4.020691 5.004413 19 O 5.895137 4.834641 4.162585 4.873314 6.019255 6 7 8 9 10 6 C 0.000000 7 H 4.918568 0.000000 8 H 2.183561 5.560415 0.000000 9 H 3.442339 3.719413 2.493460 0.000000 10 C 4.217562 1.080275 4.572957 2.639162 0.000000 11 C 3.673687 2.705523 5.301104 4.655028 2.942596 12 H 2.130391 4.921532 4.305353 5.012489 4.655556 13 H 1.088499 6.000940 2.457674 4.305695 5.303296 14 H 4.043138 3.727776 5.932831 5.610564 4.022766 15 O 5.332471 3.646787 6.279955 5.235864 3.812121 16 H 4.600474 2.095180 5.999890 4.921997 2.704564 17 H 4.880050 1.797365 4.768948 2.443652 1.080263 18 S 5.480614 3.439800 5.932640 4.525089 3.386106 19 O 6.438497 3.451589 6.603952 4.751051 3.481524 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438325 4.764366 0.000000 15 O 3.400002 4.967473 6.189867 3.870358 0.000000 16 H 1.080698 3.718082 5.560466 1.799497 3.199343 17 H 4.022292 5.612630 5.937893 5.102571 4.438843 18 S 4.082257 5.630311 6.396740 4.805671 1.407252 19 O 4.917314 6.736417 7.416404 5.753612 2.619599 16 17 18 19 16 H 0.000000 17 H 3.725443 0.000000 18 S 3.813241 3.692798 0.000000 19 O 4.418172 3.429244 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629863 0.5557800 0.5090362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091673068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_IRC.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132034299877E-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 -0.000017310 -0.000030322 -0.000011757 2 6 0.000008073 -0.000002393 0.000032894 3 6 0.000061312 -0.000005816 0.000095361 4 6 0.000080726 -0.000003085 0.000044912 5 6 0.000074205 -0.000033751 0.000017225 6 6 0.000022315 -0.000039436 -0.000006998 7 1 0.000020698 0.000000388 0.000014962 8 1 -0.000008455 0.000000236 -0.000001725 9 1 -0.000001826 0.000002145 0.000002907 10 6 0.000148951 0.000030732 0.000157753 11 6 0.000091254 0.000015616 0.000025841 12 1 0.000008368 -0.000004900 0.000001931 13 1 0.000000087 -0.000005154 -0.000001660 14 1 0.000008010 0.000000162 0.000000043 15 8 -0.000359997 0.000043598 -0.000002728 16 1 0.000008835 0.000003013 0.000002904 17 1 0.000012495 0.000003600 0.000016611 18 16 -0.000371355 0.000092523 -0.000227134 19 8 0.000213613 -0.000067158 -0.000161341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371355 RMS 0.000093419 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 = 0.041204585 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57919 # 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 2.720729 -1.205378 -0.547218 2 6 0 1.625234 -1.546917 0.158011 3 6 0 0.821275 -0.550583 0.887262 4 6 0 1.223707 0.874575 0.751751 5 6 0 2.451633 1.156891 -0.011583 6 6 0 3.153884 0.184820 -0.624573 7 1 0 -0.836085 -0.267958 2.215013 8 1 0 3.318849 -1.944856 -1.077631 9 1 0 1.293407 -2.582674 0.229459 10 6 0 -0.221885 -0.943374 1.637463 11 6 0 0.512453 1.883924 1.281041 12 1 0 2.761082 2.201329 -0.060650 13 1 0 4.058546 0.396086 -1.191839 14 1 0 0.790601 2.923243 1.181791 15 8 0 -2.080064 1.289621 -0.868658 16 1 0 -0.404660 1.748074 1.836325 17 1 0 -0.526194 -1.974482 1.743247 18 16 0 -2.321981 -0.095793 -0.915811 19 8 0 -3.155551 -1.020001 -0.257910 --------------------------------------------------------------------- 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 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.599957 3.453271 2.142345 2.772951 4.218651 8 H 1.088997 2.133893 3.470257 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778646 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497772 2.187188 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874462 4.661230 3.486424 2.137652 2.702438 15 O 5.419959 4.777995 3.858416 3.703093 4.613944 16 H 4.916525 4.218314 2.772627 2.142634 3.452923 17 H 4.047254 2.706368 2.139129 3.487455 4.663945 18 S 5.176482 4.340433 3.652118 4.036618 5.017393 19 O 5.886317 4.827685 4.164963 4.877165 6.019971 6 7 8 9 10 6 C 0.000000 7 H 4.918141 0.000000 8 H 2.183574 5.560303 0.000000 9 H 3.442350 3.719552 2.493534 0.000000 10 C 4.217280 1.080274 4.572910 2.639298 0.000000 11 C 3.673620 2.705818 5.300826 4.654698 2.942770 12 H 2.130402 4.920938 4.305370 5.012477 4.655194 13 H 1.088501 6.000417 2.457683 4.305705 5.302941 14 H 4.043145 3.727924 5.932573 5.610247 4.022870 15 O 5.354846 3.671861 6.297125 5.251747 3.836631 16 H 4.600329 2.096167 5.999450 4.921467 2.704966 17 H 4.879768 1.797447 4.768919 2.443850 1.080268 18 S 5.490780 3.469811 5.938366 4.535114 3.412917 19 O 6.433895 3.472872 6.591294 4.740539 3.493524 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494375 0.000000 14 H 1.080464 2.438773 4.764463 0.000000 15 O 3.419875 4.992072 6.211714 3.887645 0.000000 16 H 1.080690 3.718316 5.560383 1.799468 3.214668 17 H 4.022401 5.612275 5.937521 5.102635 4.459924 18 S 4.096272 5.643190 6.405409 4.816916 1.407167 19 O 4.924977 6.739616 7.410851 5.761426 2.619931 16 17 18 19 16 H 0.000000 17 H 3.725702 0.000000 18 S 3.827560 3.718186 0.000000 19 O 4.428935 3.439357 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557011 0.5534393 0.5072848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2557048709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.132457510629E-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 -0.000015975 -0.000029933 -0.000008686 2 6 0.000007491 -0.000003133 0.000032158 3 6 0.000055533 -0.000006160 0.000089298 4 6 0.000073704 -0.000003313 0.000039582 5 6 0.000068743 -0.000032681 0.000014790 6 6 0.000021155 -0.000038653 -0.000005711 7 1 0.000019583 0.000000280 0.000013521 8 1 -0.000007866 0.000000099 -0.000001239 9 1 -0.000001692 0.000001998 0.000002911 10 6 0.000139851 0.000029497 0.000145337 11 6 0.000082392 0.000014289 0.000018243 12 1 0.000007728 -0.000004722 0.000001620 13 1 0.000000123 -0.000005031 -0.000001394 14 1 0.000007162 -0.000000039 -0.000000576 15 8 -0.000347881 0.000033631 0.000005251 16 1 0.000007980 0.000002840 0.000002111 17 1 0.000011847 0.000003577 0.000015443 18 16 -0.000343138 0.000092189 -0.000198852 19 8 0.000213261 -0.000054735 -0.000163809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347881 RMS 0.000088044 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 = 0.044763961 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84847 # 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 2.719833 -1.207792 -0.548035 2 6 0 1.625881 -1.547641 0.160389 3 6 0 0.826605 -0.550261 0.893363 4 6 0 1.229391 0.874493 0.754687 5 6 0 2.456788 1.154721 -0.010301 6 6 0 3.155834 0.181548 -0.625199 7 1 0 -0.823063 -0.265346 2.230048 8 1 0 3.314614 -1.947997 -1.081149 9 1 0 1.291958 -2.582729 0.231893 10 6 0 -0.212387 -0.941755 1.649936 11 6 0 0.518735 1.885130 1.282273 12 1 0 2.768425 2.198504 -0.059100 13 1 0 4.059969 0.391232 -1.193894 14 1 0 0.797252 2.924137 1.180992 15 8 0 -2.099697 1.295178 -0.868313 16 1 0 -0.398133 1.750684 1.838286 17 1 0 -0.517096 -1.972536 1.757811 18 16 0 -2.329941 -0.091863 -0.923206 19 8 0 -3.147669 -1.029099 -0.264035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142268 2.772813 4.218196 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778372 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 H 4.874288 4.661015 3.486407 2.137643 2.702605 15 O 5.440157 4.797894 3.882318 3.727456 4.638693 16 H 4.916179 4.217928 2.772582 2.142599 3.452973 17 H 4.047156 2.706407 2.139082 3.487413 4.663683 18 S 5.185196 4.352240 3.670672 4.051914 5.029924 19 O 5.877088 4.820353 4.166979 4.880584 6.020248 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706150 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012467 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 O 5.377721 3.696603 6.314923 5.268012 3.861009 16 H 4.600177 2.097241 5.998985 4.920911 2.705403 17 H 4.879470 1.797532 4.768888 2.444061 1.080275 18 S 5.500662 3.499113 5.944003 4.544978 3.439100 19 O 6.428861 3.493932 6.578232 4.729693 3.505252 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439240 4.764558 0.000000 15 O 3.439368 5.016915 6.234149 3.904545 0.000000 16 H 1.080682 3.718563 5.560297 1.799437 3.229316 17 H 4.022521 5.611897 5.937128 5.102709 4.480972 18 S 4.109452 5.655598 6.413860 4.827343 1.407092 19 O 4.932171 6.742372 7.404865 5.768758 2.620240 16 17 18 19 16 H 0.000000 17 H 3.725989 0.000000 18 S 3.840924 3.743152 0.000000 19 O 4.439244 3.449325 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486864 0.5511771 0.5055575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0092058609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\Exo_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) = -0.132855203265E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-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 -0.000014647 -0.000029522 -0.000005762 2 6 0.000006675 -0.000003719 0.000031195 3 6 0.000049897 -0.000006035 0.000082867 4 6 0.000067111 -0.000003243 0.000034498 5 6 0.000063718 -0.000031589 0.000012545 6 6 0.000020205 -0.000037972 -0.000004375 7 1 0.000018354 0.000000244 0.000012085 8 1 -0.000007267 -0.000000060 -0.000000784 9 1 -0.000001590 0.000001887 0.000002883 10 6 0.000129927 0.000028684 0.000132677 11 6 0.000074525 0.000013242 0.000011438 12 1 0.000007143 -0.000004561 0.000001337 13 1 0.000000180 -0.000004933 -0.000001119 14 1 0.000006437 -0.000000217 -0.000001097 15 8 -0.000336211 0.000022092 0.000012972 16 1 0.000007228 0.000002703 0.000001395 17 1 0.000011087 0.000003599 0.000014221 18 16 -0.000315174 0.000092013 -0.000170938 19 8 0.000212403 -0.000042613 -0.000166039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336211 RMS 0.000082909 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 = 0.048834655 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11774 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -12.11774 2 -0.00952 -11.84847 3 -0.00948 -11.57919 4 -0.00943 -11.30990 5 -0.00938 -11.04062 6 -0.00933 -10.77133 7 -0.00928 -10.50205 8 -0.00922 -10.23277 9 -0.00917 -9.96348 10 -0.00910 -9.69420 11 -0.00904 -9.42492 12 -0.00897 -9.15564 13 -0.00890 -8.88636 14 -0.00882 -8.61708 15 -0.00874 -8.34779 16 -0.00865 -8.07850 17 -0.00856 -7.80920 18 -0.00846 -7.53990 19 -0.00835 -7.27060 20 -0.00823 -7.00130 21 -0.00811 -6.73200 22 -0.00798 -6.46269 23 -0.00784 -6.19339 24 -0.00768 -5.92408 25 -0.00752 -5.65478 26 -0.00734 -5.38548 27 -0.00715 -5.11618 28 -0.00695 -4.84688 29 -0.00673 -4.57758 30 -0.00649 -4.30829 31 -0.00623 -4.03899 32 -0.00595 -3.76970 33 -0.00564 -3.50041 34 -0.00531 -3.23112 35 -0.00494 -2.96183 36 -0.00454 -2.69255 37 -0.00411 -2.42327 38 -0.00365 -2.15400 39 -0.00315 -1.88473 40 -0.00262 -1.61546 41 -0.00207 -1.34619 42 -0.00151 -1.07693 43 -0.00098 -0.80767 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26922 48 -0.00092 0.53839 49 -0.00239 0.80761 50 -0.00481 1.07686 51 -0.00831 1.34613 52 -0.01289 1.61540 53 -0.01838 1.88469 54 -0.02450 2.15397 55 -0.03094 2.42325 56 -0.03738 2.69252 57 -0.04350 2.96176 58 -0.04902 3.23092 59 -0.05370 3.49987 60 -0.05744 3.76837 61 -0.06032 4.03646 62 -0.06255 4.30466 63 -0.06428 4.57291 64 -0.06564 4.84119 65 -0.06675 5.10979 66 -0.06768 5.37864 67 -0.06846 5.64758 68 -0.06912 5.91653 69 -0.06967 6.18541 70 -0.07015 6.45426 71 -0.07056 6.72313 72 -0.07093 6.99207 73 -0.07126 7.26111 74 -0.07156 7.53023 75 -0.07184 7.79940 76 -0.07210 8.06860 77 -0.07234 8.33782 78 -0.07257 8.60705 79 -0.07278 8.87629 80 -0.07299 9.14554 81 -0.07318 9.41480 82 -0.07336 9.68407 83 -0.07353 9.95335 84 -0.07370 10.22263 85 -0.07385 10.49192 86 -0.07400 10.76122 87 -0.07414 11.03052 88 -0.07427 11.29982 89 -0.07439 11.56912 90 -0.07450 11.83842 91 -0.07460 12.10772 92 -0.07470 12.37703 93 -0.07479 12.64633 94 -0.07487 12.91563 95 -0.07494 13.18494 96 -0.07500 13.45424 97 -0.07506 13.72354 98 -0.07510 13.99285 99 -0.07514 14.26215 -------------------------------------------------------------------------- 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 2.719833 -1.207792 -0.548035 2 6 0 1.625881 -1.547641 0.160389 3 6 0 0.826605 -0.550261 0.893363 4 6 0 1.229391 0.874493 0.754687 5 6 0 2.456788 1.154721 -0.010301 6 6 0 3.155834 0.181548 -0.625199 7 1 0 -0.823063 -0.265346 2.230048 8 1 0 3.314614 -1.947997 -1.081149 9 1 0 1.291958 -2.582729 0.231893 10 6 0 -0.212387 -0.941755 1.649936 11 6 0 0.518735 1.885130 1.282273 12 1 0 2.768425 2.198504 -0.059100 13 1 0 4.059969 0.391232 -1.193894 14 1 0 0.797252 2.924137 1.180992 15 8 0 -2.099697 1.295178 -0.868313 16 1 0 -0.398133 1.750684 1.838286 17 1 0 -0.517096 -1.972536 1.757811 18 16 0 -2.329941 -0.091863 -0.923206 19 8 0 -3.147669 -1.029099 -0.264035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142268 2.772813 4.218196 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778372 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393833 3.962031 3.470256 2.134009 14 H 4.874288 4.661015 3.486407 2.137643 2.702605 15 O 5.440157 4.797894 3.882318 3.727456 4.638693 16 H 4.916179 4.217928 2.772582 2.142599 3.452973 17 H 4.047156 2.706407 2.139082 3.487413 4.663683 18 S 5.185196 4.352240 3.670672 4.051914 5.029924 19 O 5.877088 4.820353 4.166979 4.880584 6.020248 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706150 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012467 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 O 5.377721 3.696603 6.314923 5.268012 3.861009 16 H 4.600177 2.097241 5.998985 4.920911 2.705403 17 H 4.879470 1.797532 4.768888 2.444061 1.080275 18 S 5.500662 3.499113 5.944003 4.544978 3.439100 19 O 6.428861 3.493932 6.578232 4.729693 3.505252 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439240 4.764558 0.000000 15 O 3.439368 5.016915 6.234149 3.904545 0.000000 16 H 1.080682 3.718563 5.560297 1.799437 3.229316 17 H 4.022521 5.611897 5.937128 5.102709 4.480972 18 S 4.109452 5.655598 6.413860 4.827343 1.407092 19 O 4.932171 6.742372 7.404865 5.768758 2.620240 16 17 18 19 16 H 0.000000 17 H 3.725989 0.000000 18 S 3.840924 3.743152 0.000000 19 O 4.439244 3.449325 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486864 0.5511771 0.5055575 ********************************************************************** 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 -0.50564 -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 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155891 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838013 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854834 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 4.389936 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330069 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849362 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842796 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570556 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840998 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837127 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854293 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.576602 Mulliken charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.161987 8 H 0.145166 9 H 0.152480 10 C -0.389936 11 C -0.330069 12 H 0.150638 13 H 0.148142 14 H 0.157204 15 O -0.570556 16 H 0.159002 17 H 0.162873 18 S 1.145707 19 O -0.576602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031966 5 C 0.001065 6 C -0.007749 10 C -0.065075 11 C -0.013864 15 O -0.570556 18 S 1.145707 19 O -0.576602 APT charges: 1 1 C -0.123515 2 C -0.188133 3 C 0.069111 4 C 0.031966 5 C -0.149573 6 C -0.155891 7 H 0.161987 8 H 0.145166 9 H 0.152480 10 C -0.389936 11 C -0.330069 12 H 0.150638 13 H 0.148142 14 H 0.157204 15 O -0.570556 16 H 0.159002 17 H 0.162873 18 S 1.145707 19 O -0.576602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035653 3 C 0.069111 4 C 0.031966 5 C 0.001065 6 C -0.007749 10 C -0.065075 11 C -0.013864 15 O -0.570556 18 S 1.145707 19 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220092058609D+02 E-N=-5.727544038018D+02 KE=-3.406294876408D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.843 114.517 -39.664 -1.435 43.584 This type of calculation cannot be archived. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:34:39 2018.