Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11432. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(3,17)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=17/1,23; 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=1,101=3,102=17/23(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=1,101=3,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01056 0.27158 -0.59297 C -2.13044 1.19737 -0.14344 C -0.88542 0.81549 0.51377 C -0.58465 -0.6064 0.64637 C -1.5656 -1.55529 0.12465 C -2.71871 -1.1396 -0.45114 H -3.94754 0.55294 -1.06829 H -2.32787 2.26488 -0.24809 H -1.33699 -2.61444 0.23614 H -3.45778 -1.84896 -0.82401 S 1.98398 -0.16857 -0.60374 O 1.45939 1.18651 -0.55397 O 3.25503 -0.6513 -0.16762 C 0.63155 -1.04433 1.10575 H 1.24715 -0.46873 1.78918 H 0.88959 -2.09553 1.12563 C 0.04282 1.76574 0.85104 H 0.86721 1.59275 1.5332 H -0.06669 2.80523 0.56461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010560 0.271580 -0.592966 2 6 0 -2.130441 1.197374 -0.143436 3 6 0 -0.885417 0.815487 0.513771 4 6 0 -0.584649 -0.606403 0.646368 5 6 0 -1.565597 -1.555293 0.124648 6 6 0 -2.718711 -1.139598 -0.451140 7 1 0 -3.947538 0.552938 -1.068293 8 1 0 -2.327866 2.264878 -0.248087 9 1 0 -1.336990 -2.614436 0.236143 10 1 0 -3.457782 -1.848962 -0.824007 11 16 0 1.983975 -0.168571 -0.603742 12 8 0 1.459392 1.186511 -0.553970 13 8 0 3.255025 -0.651302 -0.167617 14 6 0 0.631547 -1.044333 1.105748 15 1 0 1.247154 -0.468725 1.789182 16 1 0 0.889594 -2.095534 1.125627 17 6 0 0.042824 1.765740 0.851039 18 1 0 0.867207 1.592750 1.533197 19 1 0 -0.066689 2.805234 0.564614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457017 1.458713 0.000000 4 C 2.862140 2.503373 1.459388 0.000000 5 C 2.437284 2.822781 2.496930 1.461110 0.000000 6 C 1.448003 2.429441 2.848575 2.458260 1.354255 7 H 1.087670 2.138340 3.456652 3.948817 3.397262 8 H 2.135006 1.090639 2.182160 3.476077 3.913271 9 H 3.437637 3.911974 3.470644 2.183231 1.089255 10 H 2.179469 3.391928 3.937766 3.458446 2.136949 11 S 5.013904 4.359599 3.232741 2.890035 3.879821 12 O 4.562794 3.613247 2.603048 2.972113 4.138668 13 O 6.347455 5.693982 4.445112 3.925262 4.913351 14 C 4.228735 3.770184 2.471952 1.371840 2.459894 15 H 4.934654 4.233089 2.797094 2.163442 3.444252 16 H 4.875243 4.644822 3.463968 2.149556 2.705879 17 C 3.693348 2.456644 1.370533 2.462250 3.760841 18 H 4.615532 3.457356 2.171418 2.780400 4.220512 19 H 4.052872 2.710281 2.152207 3.451700 4.631899 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432848 2.495358 0.000000 9 H 2.134633 4.306829 5.002401 0.000000 10 H 1.090162 2.463465 4.304889 2.491511 0.000000 11 S 4.804314 5.993265 4.963883 4.209094 5.699557 12 O 4.783085 5.468166 3.949654 4.784478 5.784947 13 O 6.000362 7.357875 6.299147 5.010341 6.850330 14 C 3.695565 5.314673 4.641322 2.663940 4.592820 15 H 4.604042 6.016127 4.940022 3.700514 5.556099 16 H 4.052144 5.935110 5.590379 2.453185 4.770906 17 C 4.214586 4.591047 2.660336 4.633349 5.303404 18 H 4.925660 5.570523 3.719304 4.923540 6.008937 19 H 4.860728 4.774957 2.462801 5.576234 5.923624 11 12 13 14 15 11 S 0.000000 12 O 1.453930 0.000000 13 O 1.427866 2.598292 0.000000 14 C 2.349123 2.901147 2.942545 0.000000 15 H 2.521722 2.876667 2.809616 1.085071 0.000000 16 H 2.810974 3.730621 3.058357 1.082593 1.792948 17 C 3.102582 2.077552 4.147046 2.882357 2.706170 18 H 2.985956 2.207256 3.691912 2.681875 2.111769 19 H 3.796550 2.490064 4.849494 3.949623 3.734241 16 17 18 19 16 H 0.000000 17 C 3.962557 0.000000 18 H 3.710802 1.083915 0.000000 19 H 5.024613 1.083780 1.811196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112996 0.6908392 0.5919305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3141371810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778064366E-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=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055112 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.801862 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638797 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633162 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543432 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821423 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823310 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089198 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852236 Mulliken charges: 1 1 C -0.221130 2 C -0.069791 3 C -0.142520 4 C 0.204492 5 C -0.259784 6 C -0.055112 7 H 0.154485 8 H 0.143324 9 H 0.160585 10 H 0.141274 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.543432 15 H 0.178577 16 H 0.176690 17 C -0.089198 18 H 0.147596 19 H 0.147764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066645 2 C 0.073533 3 C -0.142520 4 C 0.204492 5 C -0.099199 6 C 0.086162 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.188165 17 C 0.206163 APT charges: 1 1 C -0.221130 2 C -0.069791 3 C -0.142520 4 C 0.204492 5 C -0.259784 6 C -0.055112 7 H 0.154485 8 H 0.143324 9 H 0.160585 10 H 0.141274 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.543432 15 H 0.178577 16 H 0.176690 17 C -0.089198 18 H 0.147596 19 H 0.147764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066645 2 C 0.073533 3 C -0.142520 4 C 0.204492 5 C -0.099199 6 C 0.086162 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.188165 17 C 0.206163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5583 Z= -0.3801 Tot= 2.9000 N-N= 3.373141371810D+02 E-N=-6.031450735980D+02 KE=-3.430468874371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.256 -14.940 106.598 18.816 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000223 -0.000000243 -0.000000233 2 6 0.000000168 0.000000555 0.000000047 3 6 0.000000792 0.000000903 0.000000534 4 6 -0.000001636 -0.000000535 -0.000000822 5 6 0.000000705 0.000000330 0.000000168 6 6 -0.000000438 -0.000000230 -0.000000168 7 1 0.000000100 0.000000020 0.000000025 8 1 -0.000000060 0.000000056 0.000000079 9 1 -0.000000042 0.000000077 -0.000000027 10 1 0.000000101 0.000000091 0.000000039 11 16 0.000000815 0.000000586 -0.000004834 12 8 -0.000000625 -0.000000131 0.000001718 13 8 -0.000002900 -0.000000579 0.000002586 14 6 0.000003777 -0.000000385 0.000000917 15 1 -0.000000250 0.000000111 0.000000866 16 1 0.000000068 0.000000168 -0.000000141 17 6 -0.000000804 -0.000000488 -0.000000601 18 1 0.000000015 0.000000216 0.000000022 19 1 0.000000434 -0.000000521 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004834 RMS 0.000001092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057748 0.272162 -0.573728 2 6 0 -2.175181 1.198061 -0.124541 3 6 0 -0.931684 0.813418 0.528696 4 6 0 -0.632367 -0.604010 0.661524 5 6 0 -1.612211 -1.553247 0.144139 6 6 0 -2.766606 -1.137259 -0.432202 7 1 0 -3.994833 0.555367 -1.047583 8 1 0 -2.372726 2.265514 -0.228829 9 1 0 -1.384292 -2.612417 0.255898 10 1 0 -3.505152 -1.847612 -0.804385 11 16 0 1.930303 -0.169352 -0.579442 12 8 0 1.399417 1.190559 -0.523158 13 8 0 3.206445 -0.647376 -0.148342 14 6 0 0.594584 -1.039194 1.109755 15 1 0 1.197566 -0.470629 1.810961 16 1 0 0.849624 -2.091317 1.130180 17 6 0 0.011650 1.761330 0.853733 18 1 0 0.818423 1.591785 1.558784 19 1 0 -0.093613 2.799055 0.557731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355722 0.000000 3 C 2.455289 1.456349 0.000000 4 C 2.859371 2.499127 1.454764 0.000000 5 C 2.436602 2.821138 2.492410 1.459052 0.000000 6 C 1.446119 2.428613 2.845243 2.456739 1.355671 7 H 1.087599 2.139205 3.454581 3.946059 3.397549 8 H 2.135804 1.090576 2.181520 3.472139 3.911576 9 H 3.436500 3.910241 3.466356 2.182573 1.089165 10 H 2.178719 3.392217 3.934581 3.456636 2.137656 11 S 5.007556 4.351063 3.222542 2.880312 3.871452 12 O 4.551080 3.596762 2.585085 2.958394 4.128397 13 O 6.345598 5.689297 4.440317 3.923549 4.911781 14 C 4.230047 3.768341 2.469675 1.376846 2.463049 15 H 4.934184 4.231561 2.797621 2.165098 3.441686 16 H 4.874104 4.641528 3.460106 2.151283 2.705999 17 C 3.698171 2.461000 1.376250 2.458970 3.758572 18 H 4.616678 3.456916 2.174813 2.780537 4.219056 19 H 4.056042 2.713226 2.155448 3.447010 4.628145 6 7 8 9 10 6 C 0.000000 7 H 2.179958 0.000000 8 H 3.431525 2.495234 0.000000 9 H 2.135501 4.306836 5.000618 0.000000 10 H 1.090217 2.464394 4.304818 2.491420 0.000000 11 S 4.797861 5.987621 4.956567 4.201535 5.693094 12 O 4.773128 5.456778 3.933348 4.776881 5.776190 13 O 5.999825 7.356197 6.294328 5.009957 6.849562 14 C 3.699304 5.315964 4.638732 2.668343 4.596227 15 H 4.603350 6.015392 4.939049 3.697495 5.554428 16 H 4.053194 5.934336 5.586808 2.454852 4.771374 17 C 4.215940 4.595787 2.666720 4.629873 5.304876 18 H 4.925864 5.570884 3.719262 4.921868 6.008937 19 H 4.859981 4.778146 2.469352 5.571444 5.923299 11 12 13 14 15 11 S 0.000000 12 O 1.460946 0.000000 13 O 1.429298 2.604581 0.000000 14 C 2.322532 2.878534 2.925431 0.000000 15 H 2.518273 2.872003 2.811708 1.085607 0.000000 16 H 2.790094 3.715711 3.045355 1.082786 1.791970 17 C 3.076158 2.036542 4.124649 2.871984 2.702650 18 H 2.984944 2.198413 3.691987 2.678392 2.112083 19 H 3.768400 2.446369 4.823568 3.938337 3.732098 16 17 18 19 16 H 0.000000 17 C 3.952406 0.000000 18 H 3.708088 1.084770 0.000000 19 H 5.013295 1.084238 1.814227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252989 0.6934816 0.5933400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6674767567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.089561 0.002000 0.034228 Rot= 1.000000 0.000041 -0.000020 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392375621112E-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=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015348 -0.000253005 0.000087623 2 6 0.000481365 -0.000001572 0.000211457 3 6 -0.000236627 -0.000750147 -0.000499820 4 6 -0.000447582 0.000340174 -0.000528245 5 6 0.000267259 0.000150846 0.000259983 6 6 -0.000160317 0.000280691 0.000022571 7 1 0.000005969 0.000011884 0.000018361 8 1 0.000025652 -0.000005612 0.000006038 9 1 0.000003862 0.000009006 0.000010035 10 1 0.000005314 0.000003402 0.000008829 11 16 -0.001713305 -0.001072675 0.001850816 12 8 -0.002289248 0.001038907 0.002077523 13 8 -0.000131505 0.000377482 0.000185982 14 6 0.001703291 0.000531917 -0.001634292 15 1 -0.000117288 -0.000116307 0.000043975 16 1 0.000046655 0.000019887 -0.000086687 17 6 0.002604508 -0.000547254 -0.001913291 18 1 -0.000186811 0.000057766 0.000053220 19 1 0.000154155 -0.000075388 -0.000174079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604508 RMS 0.000807434 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 = 0.000003628 at pt 43 Maximum DWI gradient std dev = 0.070900620 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -3.057609 0.271174 -0.572926 2 6 0 -2.172512 1.197578 -0.123374 3 6 0 -0.931359 0.809651 0.525493 4 6 0 -0.633491 -0.602306 0.658361 5 6 0 -1.611150 -1.552119 0.145588 6 6 0 -2.767189 -1.135835 -0.431800 7 1 0 -3.994410 0.556593 -1.045850 8 1 0 -2.370398 2.264877 -0.227735 9 1 0 -1.383836 -2.611334 0.257069 10 1 0 -3.504663 -1.847569 -0.803637 11 16 0 1.924874 -0.171645 -0.573941 12 8 0 1.386519 1.195069 -0.510724 13 8 0 3.205841 -0.645316 -0.147245 14 6 0 0.605495 -1.034653 1.096234 15 1 0 1.193187 -0.474599 1.817454 16 1 0 0.855462 -2.088167 1.119420 17 6 0 0.029074 1.755677 0.838071 18 1 0 0.814814 1.591140 1.568601 19 1 0 -0.075640 2.792216 0.535933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357836 0.000000 3 C 2.453044 1.453265 0.000000 4 C 2.855764 2.493849 1.449138 0.000000 5 C 2.435756 2.819274 2.486845 1.456330 0.000000 6 C 1.443584 2.427671 2.841056 2.454745 1.357607 7 H 1.087528 2.140359 3.451875 3.942482 3.397958 8 H 2.136882 1.090493 2.180796 3.467384 3.909640 9 H 3.435006 3.908269 3.461203 2.181800 1.089053 10 H 2.177650 3.392684 3.930560 3.454236 2.138624 11 S 5.002122 4.343542 3.213994 2.872153 3.863534 12 O 4.539574 3.580049 2.568044 2.945803 4.118714 13 O 6.344444 5.685377 4.436882 3.923177 4.910340 14 C 4.231975 3.766647 2.467615 1.383381 2.466782 15 H 4.933494 4.229767 2.798599 2.167155 3.438094 16 H 4.872643 4.637810 3.455839 2.153448 2.705525 17 C 3.704358 2.466340 1.383872 2.455885 3.756511 18 H 4.617803 3.455689 2.178971 2.781605 4.217859 19 H 4.059231 2.715590 2.159382 3.442233 4.624219 6 7 8 9 10 6 C 0.000000 7 H 2.178862 0.000000 8 H 3.429858 2.494987 0.000000 9 H 2.136657 4.306792 4.998577 0.000000 10 H 1.090273 2.465465 4.304699 2.491252 0.000000 11 S 4.792214 5.982554 4.950339 4.194070 5.686945 12 O 4.763679 5.445035 3.916504 4.770019 5.767764 13 O 5.999889 7.354977 6.290480 5.009375 6.848877 14 C 3.704069 5.317868 4.636349 2.673492 4.600407 15 H 4.602278 6.014402 4.938286 3.693439 5.552023 16 H 4.054235 5.933330 5.583009 2.455974 4.771448 17 C 4.218115 4.601672 2.674452 4.626518 5.307154 18 H 4.926331 5.570841 3.718376 4.920871 6.009169 19 H 4.859067 4.780879 2.475316 5.566642 5.922858 11 12 13 14 15 11 S 0.000000 12 O 1.470282 0.000000 13 O 1.430842 2.613248 0.000000 14 C 2.296743 2.857267 2.908543 0.000000 15 H 2.519110 2.871513 2.817794 1.085910 0.000000 16 H 2.772034 3.703921 3.034888 1.083011 1.790227 17 C 3.049984 1.994039 4.102129 2.860918 2.699719 18 H 2.988332 2.192559 3.696332 2.676142 2.114798 19 H 3.744109 2.405054 4.801195 3.927189 3.731528 16 17 18 19 16 H 0.000000 17 C 3.941727 0.000000 18 H 3.706847 1.085418 0.000000 19 H 5.002554 1.084743 1.817112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384579 0.6958728 0.5945960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9845509341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= 0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464360450138E-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=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-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 -0.000019106 -0.000513892 0.000222741 2 6 0.001004675 -0.000076870 0.000499114 3 6 -0.000318740 -0.001528185 -0.001144070 4 6 -0.000802367 0.000662177 -0.001171969 5 6 0.000513903 0.000377952 0.000574432 6 6 -0.000317944 0.000586070 0.000061455 7 1 0.000012200 0.000030943 0.000040127 8 1 0.000060113 -0.000016152 0.000024271 9 1 0.000011889 0.000025520 0.000026063 10 1 0.000016116 0.000003578 0.000016022 11 16 -0.004315586 -0.002401669 0.004556390 12 8 -0.005689360 0.002445479 0.005283597 13 8 -0.000243384 0.000821294 0.000461398 14 6 0.003889411 0.001430803 -0.004113198 15 1 -0.000218976 -0.000199576 0.000137804 16 1 0.000134517 0.000072490 -0.000245774 17 6 0.006154105 -0.001623880 -0.004910008 18 1 -0.000297093 0.000064460 0.000184153 19 1 0.000425626 -0.000160540 -0.000502549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154105 RMS 0.001968290 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 = 0.000005265 at pt 68 Maximum DWI gradient std dev = 0.038600794 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # 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 -3.057601 0.269861 -0.572221 2 6 0 -2.169857 1.197142 -0.121939 3 6 0 -0.931687 0.805542 0.522250 4 6 0 -0.635270 -0.600482 0.655071 5 6 0 -1.609962 -1.550947 0.147173 6 6 0 -2.767962 -1.134255 -0.431555 7 1 0 -3.993900 0.557760 -1.044510 8 1 0 -2.368258 2.264203 -0.226749 9 1 0 -1.383327 -2.610255 0.257993 10 1 0 -3.504039 -1.847614 -0.803199 11 16 0 1.919873 -0.174285 -0.568779 12 8 0 1.373405 1.200665 -0.498473 13 8 0 3.205502 -0.643623 -0.146147 14 6 0 0.616625 -1.030064 1.083321 15 1 0 1.187424 -0.479386 1.825407 16 1 0 0.860306 -2.085224 1.110325 17 6 0 0.047086 1.750188 0.822495 18 1 0 0.809580 1.591644 1.579496 19 1 0 -0.059675 2.786075 0.516614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360402 0.000000 3 C 2.450373 1.449619 0.000000 4 C 2.851566 2.488002 1.443055 0.000000 5 C 2.434856 2.817427 2.480681 1.453055 0.000000 6 C 1.440562 2.426727 2.836276 2.452356 1.359972 7 H 1.087474 2.141747 3.448664 3.938337 3.398516 8 H 2.138210 1.090397 2.180006 3.462264 3.907710 9 H 3.433295 3.906309 3.455645 2.180928 1.088935 10 H 2.176317 3.393331 3.925945 3.451337 2.139800 11 S 4.997252 4.336631 3.206525 2.864997 3.855843 12 O 4.528316 3.563214 2.551753 2.934206 4.109586 13 O 6.343694 5.681856 4.434317 3.923690 4.908968 14 C 4.234449 3.765313 2.466074 1.391107 2.470907 15 H 4.932568 4.227794 2.799980 2.169462 3.433669 16 H 4.871076 4.634036 3.451608 2.156029 2.704688 17 C 3.711561 2.472378 1.393019 2.453424 3.754911 18 H 4.618666 3.453629 2.183514 2.783445 4.216824 19 H 4.062566 2.717595 2.164011 3.437913 4.620566 6 7 8 9 10 6 C 0.000000 7 H 2.177510 0.000000 8 H 3.428006 2.494673 0.000000 9 H 2.138052 4.306730 4.996539 0.000000 10 H 1.090325 2.466580 4.304570 2.491018 0.000000 11 S 4.787084 5.977870 4.944823 4.186721 5.681004 12 O 4.754708 5.433180 3.899358 4.763919 5.759715 13 O 6.000371 7.354031 6.287190 5.008825 6.848303 14 C 3.709600 5.320318 4.634437 2.679174 4.605129 15 H 4.600849 6.013170 4.937762 3.688652 5.549004 16 H 4.055375 5.932284 5.579328 2.456830 4.771324 17 C 4.221037 4.608380 2.683098 4.623658 5.310136 18 H 4.926830 5.570255 3.716653 4.920484 6.009412 19 H 4.858274 4.783369 2.480825 5.562312 5.922551 11 12 13 14 15 11 S 0.000000 12 O 1.481235 0.000000 13 O 1.432389 2.623378 0.000000 14 C 2.271618 2.837418 2.891922 0.000000 15 H 2.522240 2.873600 2.826064 1.086164 0.000000 16 H 2.755678 3.694396 3.026034 1.083269 1.788034 17 C 3.024330 1.950911 4.079729 2.849949 2.697629 18 H 2.994385 2.188314 3.703338 2.675216 2.119529 19 H 3.722958 2.365934 4.781576 3.916817 3.732483 16 17 18 19 16 H 0.000000 17 C 3.931228 0.000000 18 H 3.707028 1.086086 0.000000 19 H 4.992835 1.085367 1.819886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507921 0.6980918 0.5957253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2728965431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.610467910400E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062514 -0.000962773 0.000376790 2 6 0.001679789 -0.000181758 0.000981232 3 6 -0.000579331 -0.002604737 -0.002014258 4 6 -0.001424206 0.001083413 -0.002070042 5 6 0.000863977 0.000708909 0.001040247 6 6 -0.000591037 0.001038310 0.000069579 7 1 0.000024856 0.000056029 0.000055712 8 1 0.000103010 -0.000032927 0.000044936 9 1 0.000025161 0.000049244 0.000039374 10 1 0.000035699 0.000000436 0.000016155 11 16 -0.007484381 -0.004551335 0.007883717 12 8 -0.010448319 0.004919088 0.009595722 13 8 -0.000236115 0.001237886 0.000862904 14 6 0.006856034 0.002701834 -0.007310632 15 1 -0.000384956 -0.000323620 0.000333070 16 1 0.000221685 0.000136362 -0.000413772 17 6 0.011133733 -0.003101299 -0.009036324 18 1 -0.000465779 0.000104597 0.000413981 19 1 0.000732693 -0.000277659 -0.000868390 ------------------------------------------------------------------- Cartesian Forces: Max 0.011133733 RMS 0.003552508 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016229445 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # 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 -3.057701 0.268270 -0.571593 2 6 0 -2.167214 1.196774 -0.120273 3 6 0 -0.932548 0.801278 0.518941 4 6 0 -0.637552 -0.598696 0.651666 5 6 0 -1.608653 -1.549755 0.148875 6 6 0 -2.768912 -1.132550 -0.431437 7 1 0 -3.993314 0.558885 -1.043518 8 1 0 -2.366284 2.263522 -0.225869 9 1 0 -1.382805 -2.609217 0.258698 10 1 0 -3.503307 -1.847732 -0.803007 11 16 0 1.915234 -0.177217 -0.563922 12 8 0 1.360149 1.207176 -0.486367 13 8 0 3.205362 -0.642215 -0.145033 14 6 0 0.627869 -1.025487 1.071016 15 1 0 1.180624 -0.484777 1.834214 16 1 0 0.864469 -2.082469 1.102423 17 6 0 0.065554 1.744851 0.807019 18 1 0 0.803029 1.593152 1.590790 19 1 0 -0.045411 2.780572 0.499487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363370 0.000000 3 C 2.447374 1.445479 0.000000 4 C 2.846948 2.481828 1.436860 0.000000 5 C 2.433933 2.815645 2.474151 1.449258 0.000000 6 C 1.437129 2.425822 2.831103 2.449654 1.362726 7 H 1.087447 2.143344 3.445043 3.933800 3.399231 8 H 2.139770 1.090290 2.179105 3.457004 3.905832 9 H 3.431413 3.904419 3.449919 2.179913 1.088820 10 H 2.174760 3.394155 3.920918 3.448001 2.141164 11 S 4.992855 4.330249 3.199985 2.858673 3.848340 12 O 4.517323 3.546325 2.536111 2.923543 4.100974 13 O 6.343256 5.678651 4.432475 3.924871 4.907622 14 C 4.237381 3.764320 2.465109 1.399748 2.475324 15 H 4.931367 4.225595 2.801674 2.171902 3.428500 16 H 4.869468 4.630283 3.447567 2.158895 2.703584 17 C 3.719622 2.479014 1.403398 2.451674 3.753738 18 H 4.619139 3.450680 2.188184 2.785933 4.215826 19 H 4.066051 2.719295 2.169100 3.434129 4.617184 6 7 8 9 10 6 C 0.000000 7 H 2.175949 0.000000 8 H 3.426029 2.494307 0.000000 9 H 2.139655 4.306669 4.994560 0.000000 10 H 1.090360 2.467743 4.304454 2.490704 0.000000 11 S 4.782409 5.973507 4.939927 4.179520 5.675241 12 O 4.746207 5.421278 3.882013 4.758548 5.752036 13 O 6.001200 7.353289 6.284352 5.008330 6.847806 14 C 3.715770 5.323234 4.632974 2.685306 4.610278 15 H 4.599089 6.011672 4.937372 3.683296 5.545429 16 H 4.056664 5.931261 5.575819 2.457554 4.771082 17 C 4.224619 4.615778 2.692529 4.621289 5.313718 18 H 4.927232 5.569038 3.714053 4.920594 6.009531 19 H 4.857633 4.785676 2.485947 5.558456 5.922392 11 12 13 14 15 11 S 0.000000 12 O 1.493545 0.000000 13 O 1.433919 2.634686 0.000000 14 C 2.247197 2.818947 2.875612 0.000000 15 H 2.526915 2.877504 2.835801 1.086451 0.000000 16 H 2.740584 3.686695 3.018321 1.083594 1.785523 17 C 2.999190 1.907333 4.057448 2.839131 2.696247 18 H 3.002330 2.184935 3.712297 2.675465 2.125940 19 H 3.704521 2.328751 4.764284 3.907177 3.734589 16 17 18 19 16 H 0.000000 17 C 3.920957 0.000000 18 H 3.708432 1.086820 0.000000 19 H 4.984032 1.086097 1.822294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623394 0.7001623 0.5967392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5373729831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852014547343E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=6.57D-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=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-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=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151344 -0.001613392 0.000547033 2 6 0.002479510 -0.000269684 0.001655655 3 6 -0.001052969 -0.003863398 -0.003119805 4 6 -0.002307243 0.001480678 -0.003214599 5 6 0.001323881 0.001102270 0.001652747 6 6 -0.000995644 0.001632679 0.000043292 7 1 0.000044283 0.000086251 0.000062521 8 1 0.000150406 -0.000053006 0.000063821 9 1 0.000040353 0.000075467 0.000046752 10 1 0.000063327 -0.000006438 0.000008811 11 16 -0.010983877 -0.007588303 0.011612861 12 8 -0.016339064 0.008540549 0.014789757 13 8 -0.000107159 0.001616939 0.001373061 14 6 0.010458987 0.004221174 -0.010956762 15 1 -0.000615089 -0.000493397 0.000601440 16 1 0.000307003 0.000203692 -0.000582861 17 6 0.017355221 -0.004865541 -0.014067551 18 1 -0.000708350 0.000194560 0.000707384 19 1 0.001037769 -0.000401102 -0.001223557 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355221 RMS 0.005487507 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008379218 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # 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 -3.057881 0.266477 -0.571007 2 6 0 -2.164598 1.196483 -0.118427 3 6 0 -0.933740 0.797095 0.515545 4 6 0 -0.640103 -0.597119 0.648164 5 6 0 -1.607255 -1.548573 0.150670 6 6 0 -2.770006 -1.130768 -0.431402 7 1 0 -3.992662 0.559993 -1.042807 8 1 0 -2.364437 2.262861 -0.225095 9 1 0 -1.382307 -2.608253 0.259217 10 1 0 -3.502490 -1.847909 -0.802993 11 16 0 1.910852 -0.180400 -0.559294 12 8 0 1.346798 1.214456 -0.474347 13 8 0 3.205373 -0.640996 -0.143898 14 6 0 0.639102 -1.020955 1.059233 15 1 0 1.173141 -0.490590 1.843303 16 1 0 0.868244 -2.079877 1.095217 17 6 0 0.084328 1.739583 0.791596 18 1 0 0.795440 1.595519 1.601884 19 1 0 -0.032536 2.775587 0.484224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366636 0.000000 3 C 2.444203 1.440987 0.000000 4 C 2.842152 2.475632 1.430959 0.000000 5 C 2.433011 2.813962 2.467573 1.445043 0.000000 6 C 1.433407 2.424989 2.825817 2.446780 1.365782 7 H 1.087457 2.145091 3.441175 3.929115 3.400089 8 H 2.141511 1.090172 2.178052 3.451868 3.904043 9 H 3.429416 3.902642 3.444317 2.178717 1.088718 10 H 2.173045 3.395130 3.915746 3.444356 2.142660 11 S 4.988802 4.324288 3.194132 2.852890 3.840967 12 O 4.506574 3.529434 2.520899 2.913694 4.092848 13 O 6.343050 5.675700 4.431165 3.926445 4.906308 14 C 4.240619 3.763595 2.464698 1.408893 2.479917 15 H 4.929868 4.223163 2.803573 2.174296 3.422709 16 H 4.867868 4.626619 3.443855 2.161837 2.702323 17 C 3.728299 2.486116 1.414549 2.450623 3.752894 18 H 4.619079 3.446814 2.192641 2.788911 4.214769 19 H 4.069627 2.720744 2.174300 3.430913 4.614040 6 7 8 9 10 6 C 0.000000 7 H 2.174253 0.000000 8 H 3.423999 2.493899 0.000000 9 H 2.141408 4.306623 4.992684 0.000000 10 H 1.090368 2.468961 4.304365 2.490299 0.000000 11 S 4.778074 5.969375 4.935515 4.172449 5.669590 12 O 4.738143 5.409372 3.864524 4.753866 5.744709 13 O 6.002307 7.352695 6.281859 5.007935 6.847370 14 C 3.722375 5.326463 4.631867 2.691772 4.615683 15 H 4.597013 6.009898 4.937025 3.677519 5.541365 16 H 4.058108 5.930301 5.572506 2.458264 4.770779 17 C 4.228696 4.623670 2.702579 4.619322 5.317714 18 H 4.927403 5.567102 3.710528 4.921081 6.009395 19 H 4.857132 4.787827 2.490740 5.555020 5.922350 11 12 13 14 15 11 S 0.000000 12 O 1.506982 0.000000 13 O 1.435440 2.646922 0.000000 14 C 2.223401 2.801743 2.859657 0.000000 15 H 2.532371 2.882505 2.846322 1.086853 0.000000 16 H 2.726252 3.680377 3.011304 1.084028 1.782814 17 C 2.974463 1.863384 4.035248 2.828423 2.695417 18 H 3.011431 2.181728 3.722570 2.676723 2.133727 19 H 3.688298 2.293153 4.748856 3.898136 3.737468 16 17 18 19 16 H 0.000000 17 C 3.910880 0.000000 18 H 3.710868 1.087658 0.000000 19 H 4.975967 1.086940 1.824081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731991 0.7021205 0.5976555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7844844532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.120224787885E-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=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268888 -0.002359689 0.000735242 2 6 0.003293215 -0.000305968 0.002437008 3 6 -0.001579959 -0.004978033 -0.004377119 4 6 -0.003210828 0.001655309 -0.004485426 5 6 0.001829419 0.001482225 0.002334953 6 6 -0.001482769 0.002270917 0.000005864 7 1 0.000068877 0.000119262 0.000061256 8 1 0.000196151 -0.000071551 0.000079055 9 1 0.000051854 0.000097592 0.000047913 10 1 0.000094829 -0.000016726 -0.000003399 11 16 -0.014530145 -0.011170132 0.015409327 12 8 -0.022635631 0.012880518 0.020320705 13 8 0.000086523 0.001983348 0.001935797 14 6 0.014193619 0.005780943 -0.014611652 15 1 -0.000867383 -0.000682401 0.000868116 16 1 0.000398635 0.000268769 -0.000759391 17 6 0.024044676 -0.006766541 -0.019453386 18 1 -0.000991335 0.000325134 0.000980454 19 1 0.001309141 -0.000512975 -0.001525317 ------------------------------------------------------------------- Cartesian Forces: Max 0.024044676 RMS 0.007554751 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 = 0.000001687 at pt 25 Maximum DWI gradient std dev = 0.005517143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34596 # 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 -3.058110 0.264576 -0.570425 2 6 0 -2.162039 1.196269 -0.116457 3 6 0 -0.935023 0.793215 0.512045 4 6 0 -0.642660 -0.595888 0.644585 5 6 0 -1.605819 -1.547431 0.152523 6 6 0 -2.771202 -1.128968 -0.431403 7 1 0 -3.991954 0.561108 -1.042300 8 1 0 -2.362685 2.262237 -0.224399 9 1 0 -1.381871 -2.607385 0.259601 10 1 0 -3.501613 -1.848135 -0.803091 11 16 0 1.906608 -0.183791 -0.554797 12 8 0 1.333392 1.222344 -0.462332 13 8 0 3.205476 -0.639867 -0.142739 14 6 0 0.650205 -1.016468 1.047832 15 1 0 1.165345 -0.496631 1.852132 16 1 0 0.871933 -2.077392 1.088220 17 6 0 0.103266 1.734268 0.776139 18 1 0 0.787136 1.598570 1.612230 19 1 0 -0.020711 2.770968 0.470443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370067 0.000000 3 C 2.441044 1.436327 0.000000 4 C 2.837437 2.469722 1.425711 0.000000 5 C 2.432112 2.812405 2.461269 1.440567 0.000000 6 C 1.429547 2.424252 2.820715 2.443894 1.369014 7 H 1.087503 2.146906 3.437250 3.924538 3.401056 8 H 2.143362 1.090045 2.176831 3.447100 3.902369 9 H 3.427371 3.901008 3.439111 2.177330 1.088632 10 H 2.171261 3.396222 3.910715 3.440567 2.144214 11 S 4.984947 4.318633 3.188661 2.847298 3.833661 12 O 4.496031 3.512598 2.505847 2.904482 4.085176 13 O 6.342984 5.672945 4.430147 3.928099 4.905040 14 C 4.243987 3.763042 2.464745 1.418095 2.484581 15 H 4.928061 4.220513 2.805545 2.176443 3.416460 16 H 4.866329 4.623104 3.440561 2.164638 2.701045 17 C 3.737316 2.493547 1.425963 2.450171 3.752255 18 H 4.618381 3.442069 2.196551 2.792186 4.213586 19 H 4.073230 2.722024 2.179267 3.428246 4.611097 6 7 8 9 10 6 C 0.000000 7 H 2.172507 0.000000 8 H 3.421988 2.493455 0.000000 9 H 2.143232 4.306603 4.990939 0.000000 10 H 1.090345 2.470244 4.304323 2.489795 0.000000 11 S 4.773939 5.965364 4.931437 4.165471 5.663969 12 O 4.730467 5.397491 3.846944 4.749807 5.737703 13 O 6.003602 7.352181 6.279594 5.007670 6.846971 14 C 3.729185 5.329826 4.630981 2.698454 4.621166 15 H 4.594648 6.007852 4.936631 3.671478 5.536901 16 H 4.059705 5.929435 5.569390 2.459093 4.770484 17 C 4.233066 4.631831 2.713069 4.617618 5.321910 18 H 4.927238 5.564402 3.706081 4.921815 6.008904 19 H 4.856751 4.789848 2.495286 5.551927 5.922388 11 12 13 14 15 11 S 0.000000 12 O 1.521296 0.000000 13 O 1.436961 2.659825 0.000000 14 C 2.200073 2.785610 2.844064 0.000000 15 H 2.537843 2.887881 2.856950 1.087428 0.000000 16 H 2.712155 3.674972 3.004524 1.084599 1.780017 17 C 2.949980 1.819090 4.013049 2.817714 2.694936 18 H 3.020932 2.178015 3.733482 2.678754 2.142536 19 H 3.673727 2.258739 4.734773 3.889496 3.740721 16 17 18 19 16 H 0.000000 17 C 3.900897 0.000000 18 H 3.714092 1.088642 0.000000 19 H 4.968407 1.087919 1.825052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835349 0.7040105 0.5984987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0221808764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.165974104818E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381613 -0.003021409 0.000945958 2 6 0.003968936 -0.000282126 0.003185864 3 6 -0.001885415 -0.005606834 -0.005634203 4 6 -0.003786465 0.001473190 -0.005700236 5 6 0.002265700 0.001761437 0.002964084 6 6 -0.001953868 0.002807293 -0.000001241 7 1 0.000095274 0.000151647 0.000055952 8 1 0.000233761 -0.000083805 0.000091223 9 1 0.000054310 0.000109956 0.000045473 10 1 0.000124063 -0.000029095 -0.000015776 11 16 -0.017856525 -0.014733726 0.018930229 12 8 -0.028361144 0.017209131 0.025463425 13 8 0.000259417 0.002377561 0.002476574 14 6 0.017418242 0.007163803 -0.017832477 15 1 -0.001083528 -0.000852361 0.001050346 16 1 0.000503580 0.000327873 -0.000947990 17 6 0.030123438 -0.008639756 -0.024479238 18 1 -0.001256872 0.000468514 0.001144179 19 1 0.001518710 -0.000601294 -0.001742144 ------------------------------------------------------------------- Cartesian Forces: Max 0.030123438 RMS 0.009461717 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 = 0.000004944 at pt 27 Maximum DWI gradient std dev = 0.004460425 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61520 # 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 -3.058360 0.262655 -0.569811 2 6 0 -2.159564 1.196125 -0.114409 3 6 0 -0.936177 0.789786 0.508421 4 6 0 -0.644993 -0.595074 0.640937 5 6 0 -1.604396 -1.546356 0.154402 6 6 0 -2.772456 -1.127204 -0.431395 7 1 0 -3.991196 0.562252 -1.041919 8 1 0 -2.361004 2.261665 -0.223740 9 1 0 -1.381531 -2.606626 0.259903 10 1 0 -3.500700 -1.848402 -0.803244 11 16 0 1.902384 -0.187353 -0.550329 12 8 0 1.319980 1.230695 -0.450261 13 8 0 3.205616 -0.638740 -0.141553 14 6 0 0.661096 -1.012014 1.036655 15 1 0 1.157553 -0.502737 1.860267 16 1 0 0.875789 -2.074952 1.081040 17 6 0 0.122234 1.728800 0.760576 18 1 0 0.778440 1.602121 1.621399 19 1 0 -0.009669 2.766593 0.457813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373533 0.000000 3 C 2.438055 1.431678 0.000000 4 C 2.833011 2.464319 1.421333 0.000000 5 C 2.431258 2.810992 2.455485 1.436005 0.000000 6 C 1.425695 2.423628 2.816029 2.441139 1.372301 7 H 1.087579 2.148708 3.433433 3.920266 3.402092 8 H 2.145253 1.089911 2.175458 3.442865 3.900830 9 H 3.425340 3.899533 3.434489 2.175779 1.088564 10 H 2.169497 3.397394 3.906057 3.436794 2.145760 11 S 4.981151 4.313172 3.183266 2.841563 3.826362 12 O 4.485672 3.495885 2.490726 2.895732 4.077941 13 O 6.342974 5.670328 4.429177 3.929553 4.903833 14 C 4.247337 3.762572 2.465116 1.426990 2.489247 15 H 4.925955 4.217671 2.807457 2.178179 3.409910 16 H 4.864899 4.619785 3.437708 2.167142 2.699887 17 C 3.746424 2.501188 1.437207 2.450172 3.751713 18 H 4.616991 3.436529 2.199664 2.795556 4.212232 19 H 4.076792 2.723206 2.183745 3.426073 4.608334 6 7 8 9 10 6 C 0.000000 7 H 2.170789 0.000000 8 H 3.420065 2.492979 0.000000 9 H 2.145054 4.306609 4.989342 0.000000 10 H 1.090293 2.471600 4.304345 2.489189 0.000000 11 S 4.769863 5.961363 4.927558 4.158540 5.658301 12 O 4.723142 5.385672 3.829341 4.746317 5.731002 13 O 6.004994 7.351677 6.277449 5.007560 6.846590 14 C 3.736003 5.333161 4.630190 2.705265 4.626589 15 H 4.592020 6.005540 4.936117 3.665305 5.532127 16 H 4.061450 5.928688 5.566464 2.460170 4.770273 17 C 4.237544 4.640057 2.723839 4.616048 5.326121 18 H 4.926666 5.560937 3.700763 4.922671 6.007998 19 H 4.856473 4.791750 2.499648 5.549113 5.922477 11 12 13 14 15 11 S 0.000000 12 O 1.536251 0.000000 13 O 1.438493 2.673147 0.000000 14 C 2.177012 2.770341 2.828797 0.000000 15 H 2.542679 2.893045 2.867114 1.088195 0.000000 16 H 2.697831 3.670080 2.997588 1.085311 1.777202 17 C 2.925585 1.774494 3.990781 2.806894 2.694617 18 H 3.030160 2.173245 3.744415 2.681304 2.152025 19 H 3.660341 2.225207 4.721609 3.881089 3.744036 16 17 18 19 16 H 0.000000 17 C 3.890896 0.000000 18 H 3.717839 1.089803 0.000000 19 H 4.961149 1.089072 1.825115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935240 0.7058738 0.5992928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2579377050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.220784493873E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-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=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459534 -0.003449244 0.001180849 2 6 0.004400542 -0.000210810 0.003780319 3 6 -0.001769891 -0.005620649 -0.006751589 4 6 -0.003810831 0.000962567 -0.006719130 5 6 0.002538977 0.001881469 0.003435701 6 6 -0.002317666 0.003132548 0.000056935 7 1 0.000119534 0.000180150 0.000051883 8 1 0.000258972 -0.000087481 0.000102740 9 1 0.000045183 0.000110006 0.000043633 10 1 0.000145658 -0.000041443 -0.000023520 11 16 -0.020777916 -0.017784721 0.021941103 12 8 -0.032673257 0.020838689 0.029566569 13 8 0.000332397 0.002832993 0.002933996 14 6 0.019687616 0.008215954 -0.020339089 15 1 -0.001218530 -0.000973726 0.001101595 16 1 0.000621511 0.000377712 -0.001143258 17 6 0.034681802 -0.010299251 -0.028511767 18 1 -0.001451471 0.000593997 0.001152594 19 1 0.001646903 -0.000658759 -0.001859565 ------------------------------------------------------------------- Cartesian Forces: Max 0.034681802 RMS 0.010965567 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 = 0.000006887 at pt 28 Maximum DWI gradient std dev = 0.003720791 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # 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 -3.058612 0.260785 -0.569133 2 6 0 -2.157189 1.196042 -0.112318 3 6 0 -0.937031 0.786865 0.504645 4 6 0 -0.646940 -0.594682 0.637201 5 6 0 -1.603025 -1.545375 0.156280 6 6 0 -2.773732 -1.125517 -0.431338 7 1 0 -3.990390 0.563437 -1.041592 8 1 0 -2.359381 2.261154 -0.223072 9 1 0 -1.381315 -2.605987 0.260174 10 1 0 -3.499776 -1.848707 -0.803404 11 16 0 1.898076 -0.191069 -0.545796 12 8 0 1.306633 1.239390 -0.438111 13 8 0 3.205742 -0.637537 -0.140332 14 6 0 0.671752 -1.007574 1.025548 15 1 0 1.150010 -0.508802 1.867407 16 1 0 0.880003 -2.072501 1.073394 17 6 0 0.141107 1.723125 0.744879 18 1 0 0.769633 1.606005 1.629106 19 1 0 0.000743 2.762397 0.446097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376935 0.000000 3 C 2.435336 1.427184 0.000000 4 C 2.828998 2.459538 1.417885 0.000000 5 C 2.430467 2.809735 2.450357 1.431503 0.000000 6 C 1.421963 2.423126 2.811893 2.438608 1.375547 7 H 1.087671 2.150434 3.429836 3.916408 3.403161 8 H 2.147128 1.089776 2.173977 3.439233 3.899442 9 H 3.423370 3.898226 3.430540 2.174122 1.088507 10 H 2.167825 3.398623 3.901909 3.433161 2.147247 11 S 4.977296 4.307802 3.177674 2.835400 3.819000 12 O 4.475511 3.479380 2.475398 2.887311 4.071158 13 O 6.342947 5.667789 4.428034 3.930592 4.902692 14 C 4.250572 3.762124 2.465672 1.435354 2.493886 15 H 4.923564 4.214661 2.809202 2.179406 3.403180 16 H 4.863620 4.616690 3.435268 2.169278 2.698960 17 C 3.755431 2.508938 1.447990 2.450477 3.751204 18 H 4.614903 3.430294 2.201842 2.798852 4.210690 19 H 4.080246 2.724329 2.187596 3.424324 4.605754 6 7 8 9 10 6 C 0.000000 7 H 2.169156 0.000000 8 H 3.418275 2.492471 0.000000 9 H 2.146813 4.306637 4.987906 0.000000 10 H 1.090218 2.473030 4.304445 2.488484 0.000000 11 S 4.765720 5.957275 4.923767 4.151605 5.652516 12 O 4.716165 5.373971 3.811811 4.743374 5.724627 13 O 6.006406 7.351117 6.275336 5.007623 6.846208 14 C 3.742698 5.336358 4.629406 2.712159 4.631870 15 H 4.589152 6.002973 4.935441 3.659097 5.527123 16 H 4.063345 5.928075 5.563721 2.461604 4.770212 17 C 4.241996 4.648185 2.734747 4.614533 5.330215 18 H 4.925655 5.556744 3.694660 4.923558 6.006662 19 H 4.856283 4.793516 2.503840 5.546549 5.922598 11 12 13 14 15 11 S 0.000000 12 O 1.551648 0.000000 13 O 1.440043 2.686660 0.000000 14 C 2.153990 2.755761 2.813771 0.000000 15 H 2.546391 2.897606 2.876391 1.089142 0.000000 16 H 2.682916 3.665417 2.990203 1.086152 1.774405 17 C 2.901193 1.729716 3.968414 2.795903 2.694337 18 H 3.038595 2.167064 3.754866 2.684149 2.161916 19 H 3.647833 2.192425 4.709084 3.872816 3.747223 16 17 18 19 16 H 0.000000 17 C 3.880807 0.000000 18 H 3.721881 1.091155 0.000000 19 H 4.954073 1.090441 1.824266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033207 0.7077446 0.6000581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4976177453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.281964044552E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-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=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487953 -0.003583741 0.001436709 2 6 0.004566117 -0.000113434 0.004159218 3 6 -0.001206142 -0.005128175 -0.007652422 4 6 -0.003274465 0.000274262 -0.007493604 5 6 0.002618561 0.001830176 0.003701483 6 6 -0.002527252 0.003214262 0.000194689 7 1 0.000138536 0.000202477 0.000053398 8 1 0.000270504 -0.000083070 0.000116366 9 1 0.000025145 0.000098435 0.000046202 10 1 0.000156359 -0.000051597 -0.000023350 11 16 -0.023196141 -0.020062234 0.024331416 12 8 -0.035059742 0.023335482 0.032186682 13 8 0.000261039 0.003361428 0.003279092 14 6 0.020876211 0.008867609 -0.022044577 15 1 -0.001255506 -0.001035506 0.001022766 16 1 0.000744406 0.000414615 -0.001331105 17 6 0.037212583 -0.011541187 -0.031120703 18 1 -0.001545713 0.000680285 0.001015711 19 1 0.001683454 -0.000680086 -0.001877970 ------------------------------------------------------------------- Cartesian Forces: Max 0.037212583 RMS 0.011932282 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 = 0.000007634 at pt 19 Maximum DWI gradient std dev = 0.003120022 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15370 # 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 -3.058852 0.259015 -0.568357 2 6 0 -2.154913 1.196014 -0.110200 3 6 0 -0.937464 0.784437 0.500671 4 6 0 -0.648398 -0.594675 0.633329 5 6 0 -1.601727 -1.544505 0.158144 6 6 0 -2.775008 -1.123934 -0.431195 7 1 0 -3.989540 0.564675 -1.041254 8 1 0 -2.357804 2.260711 -0.222345 9 1 0 -1.381251 -2.605479 0.260468 10 1 0 -3.498867 -1.849040 -0.803524 11 16 0 1.893584 -0.194945 -0.541106 12 8 0 1.293458 1.248338 -0.425906 13 8 0 3.205805 -0.636183 -0.139066 14 6 0 0.682205 -1.003131 1.014346 15 1 0 1.142886 -0.514776 1.873367 16 1 0 0.884720 -2.070004 1.065073 17 6 0 0.159754 1.717250 0.729075 18 1 0 0.760938 1.610090 1.635212 19 1 0 0.010577 2.758374 0.435147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380210 0.000000 3 C 2.432936 1.422934 0.000000 4 C 2.825442 2.455400 1.415312 0.000000 5 C 2.429753 2.808642 2.445924 1.427171 0.000000 6 C 1.418424 2.422749 2.808349 2.436349 1.378691 7 H 1.087769 2.152047 3.426514 3.912998 3.404240 8 H 2.148948 1.089642 2.172441 3.436200 3.898217 9 H 3.421494 3.897088 3.427269 2.172425 1.088460 10 H 2.166291 3.399892 3.898322 3.429745 2.148648 11 S 4.973273 4.302415 3.171643 2.828561 3.811491 12 O 4.465608 3.463188 2.459830 2.879146 4.064873 13 O 6.342839 5.665253 4.426523 3.931056 4.901607 14 C 4.253642 3.761660 2.466291 1.443093 2.498503 15 H 4.920911 4.211510 2.810712 2.180086 3.396356 16 H 4.862528 4.613839 3.433182 2.171048 2.698350 17 C 3.764200 2.516695 1.458148 2.450974 3.750710 18 H 4.612149 3.423465 2.203055 2.801961 4.208965 19 H 4.083529 2.725384 2.190776 3.422931 4.603371 6 7 8 9 10 6 C 0.000000 7 H 2.167639 0.000000 8 H 3.416650 2.491930 0.000000 9 H 2.148472 4.306684 4.986639 0.000000 10 H 1.090128 2.474530 4.304631 2.487685 0.000000 11 S 4.761392 5.953010 4.919975 4.144603 5.646541 12 O 4.709578 5.362474 3.794476 4.741000 5.718630 13 O 6.007776 7.350443 6.273172 5.007877 6.845813 14 C 3.749201 5.339356 4.628577 2.719136 4.636980 15 H 4.586063 6.000169 4.934589 3.652909 5.521945 16 H 4.065401 5.927610 5.561160 2.463483 4.770358 17 C 4.246337 4.656086 2.745660 4.613054 5.334116 18 H 4.924210 5.551883 3.687869 4.924420 6.004911 19 H 4.856166 4.795103 2.507826 5.544241 5.922733 11 12 13 14 15 11 S 0.000000 12 O 1.567319 0.000000 13 O 1.441615 2.700143 0.000000 14 C 2.130736 2.741728 2.798851 0.000000 15 H 2.548632 2.901362 2.884487 1.090245 0.000000 16 H 2.667108 3.660803 2.982151 1.087107 1.771644 17 C 2.876806 1.684976 3.945978 2.784746 2.694047 18 H 3.045882 2.159316 3.764463 2.687117 2.172017 19 H 3.636052 2.160418 4.697044 3.864644 3.750215 16 17 18 19 16 H 0.000000 17 C 3.870627 0.000000 18 H 3.726053 1.092698 0.000000 19 H 4.947137 1.092056 1.822567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130499 0.7096511 0.6008108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7454216002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.346368125243E-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=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465879 -0.003442125 0.001706751 2 6 0.004504265 -0.000010590 0.004315592 3 6 -0.000302725 -0.004348485 -0.008316156 4 6 -0.002310148 -0.000422011 -0.008044602 5 6 0.002527219 0.001630636 0.003762007 6 6 -0.002577506 0.003079535 0.000408849 7 1 0.000150347 0.000217352 0.000063184 8 1 0.000269235 -0.000072648 0.000134278 9 1 -0.000002947 0.000077949 0.000055712 10 1 0.000155027 -0.000057751 -0.000013502 11 16 -0.025062762 -0.021516371 0.026057272 12 8 -0.035288702 0.024512330 0.033063132 13 8 0.000037686 0.003955262 0.003512695 14 6 0.021078993 0.009108319 -0.022979723 15 1 -0.001200960 -0.001042050 0.000844016 16 1 0.000859759 0.000435203 -0.001494853 17 6 0.037539018 -0.012162402 -0.032048908 18 1 -0.001535854 0.000718784 0.000780031 19 1 0.001625935 -0.000660937 -0.001805774 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539018 RMS 0.012315428 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 = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780357 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42295 # 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 -3.059068 0.257376 -0.567445 2 6 0 -2.152716 1.196034 -0.108059 3 6 0 -0.937388 0.782441 0.496429 4 6 0 -0.649297 -0.595000 0.629233 5 6 0 -1.600511 -1.543764 0.159991 6 6 0 -2.776272 -1.122463 -0.430930 7 1 0 -3.988649 0.565979 -1.040831 8 1 0 -2.356264 2.260338 -0.221493 9 1 0 -1.381365 -2.605109 0.260843 10 1 0 -3.497999 -1.849392 -0.803553 11 16 0 1.888797 -0.199019 -0.536159 12 8 0 1.280605 1.257474 -0.413714 13 8 0 3.205760 -0.634599 -0.137731 14 6 0 0.692543 -0.998664 1.002859 15 1 0 1.136298 -0.520666 1.878039 16 1 0 0.890067 -2.067439 1.055884 17 6 0 0.178022 1.711245 0.713252 18 1 0 0.752512 1.614282 1.639695 19 1 0 0.019805 2.754562 0.424878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383325 0.000000 3 C 2.430853 1.418974 0.000000 4 C 2.822337 2.451872 1.413499 0.000000 5 C 2.429127 2.807717 2.442161 1.423077 0.000000 6 C 1.415120 2.422498 2.805378 2.434376 1.381701 7 H 1.087865 2.153528 3.423481 3.910021 3.405319 8 H 2.150692 1.089515 2.170899 3.433720 3.897164 9 H 3.419732 3.896122 3.424633 2.170754 1.088416 10 H 2.164920 3.401194 3.895283 3.426584 2.149951 11 S 4.968969 4.296891 3.164937 2.820791 3.803713 12 O 4.456074 3.447448 2.444077 2.871223 4.059175 13 O 6.342582 5.662629 4.424459 3.930809 4.900556 14 C 4.256534 3.761162 2.466877 1.450198 2.503129 15 H 4.918012 4.208237 2.811958 2.180227 3.389474 16 H 4.861649 4.611242 3.431385 2.172498 2.698117 17 C 3.772622 2.524348 1.467593 2.451587 3.750248 18 H 4.608775 3.416128 2.203357 2.804823 4.207077 19 H 4.086576 2.726331 2.193308 3.421845 4.601216 6 7 8 9 10 6 C 0.000000 7 H 2.166258 0.000000 8 H 3.415203 2.491355 0.000000 9 H 2.150013 4.306749 4.985545 0.000000 10 H 1.090029 2.476097 4.304908 2.486802 0.000000 11 S 4.756753 5.948470 4.916096 4.137444 5.640284 12 O 4.703472 5.351307 3.777500 4.739268 5.713112 13 O 6.009050 7.349592 6.270868 5.008342 6.845394 14 C 3.755497 5.342129 4.627673 2.726233 4.641929 15 H 4.582761 5.997140 4.933559 3.646759 5.516625 16 H 4.067633 5.927308 5.558779 2.465884 4.770762 17 C 4.250518 4.663646 2.756422 4.611645 5.337786 18 H 4.922355 5.546420 3.680476 4.925234 6.002778 19 H 4.856107 4.796447 2.511525 5.542225 5.922869 11 12 13 14 15 11 S 0.000000 12 O 1.583118 0.000000 13 O 1.443213 2.713361 0.000000 14 C 2.106901 2.728124 2.783837 0.000000 15 H 2.549130 2.904263 2.891191 1.091486 0.000000 16 H 2.650105 3.656131 2.973244 1.088167 1.768920 17 C 2.852523 1.640625 3.923564 2.773483 2.693779 18 H 3.051810 2.150043 3.772948 2.690101 2.182224 19 H 3.624964 2.129348 4.685429 3.856597 3.753045 16 17 18 19 16 H 0.000000 17 C 3.860422 0.000000 18 H 3.730259 1.094412 0.000000 19 H 4.940366 1.093939 1.820132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228141 0.7116196 0.6015641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0042207565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.410762194864E-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=5.00D-08 Max=4.61D-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 -0.000399477 -0.003079434 0.001982563 2 6 0.004272852 0.000080913 0.004269073 3 6 0.000774788 -0.003493217 -0.008748010 4 6 -0.001091344 -0.001001968 -0.008420536 5 6 0.002311834 0.001321903 0.003641367 6 6 -0.002485257 0.002781093 0.000688332 7 1 0.000153907 0.000224155 0.000082672 8 1 0.000256889 -0.000058586 0.000157910 9 1 -0.000035292 0.000051856 0.000073476 10 1 0.000141717 -0.000058663 0.000007044 11 16 -0.026339869 -0.022212711 0.027081418 12 8 -0.033287092 0.024333753 0.032047509 13 8 -0.000320702 0.004596494 0.003653627 14 6 0.020465971 0.008953934 -0.023208286 15 1 -0.001073395 -0.001005459 0.000603941 16 1 0.000954111 0.000436219 -0.001619345 17 6 0.035658150 -0.011981895 -0.031143049 18 1 -0.001435536 0.000710485 0.000504252 19 1 0.001477744 -0.000598871 -0.001653957 ------------------------------------------------------------------- Cartesian Forces: Max 0.035658150 RMS 0.012115511 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= -0.0011049403 Current lowest Hessian eigenvalue = 0.0002120193 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569830 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69219 # 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 -3.059251 0.255889 -0.566343 2 6 0 -2.150565 1.196097 -0.105881 3 6 0 -0.936729 0.780790 0.491806 4 6 0 -0.649564 -0.595609 0.624769 5 6 0 -1.599367 -1.543165 0.161827 6 6 0 -2.777520 -1.121105 -0.430489 7 1 0 -3.987721 0.567368 -1.040235 8 1 0 -2.354749 2.260037 -0.220430 9 1 0 -1.381687 -2.604892 0.261375 10 1 0 -3.497203 -1.849747 -0.803418 11 16 0 1.883575 -0.203372 -0.530829 12 8 0 1.268303 1.266753 -0.401668 13 8 0 3.205550 -0.632676 -0.136286 14 6 0 0.702907 -0.994145 0.990836 15 1 0 1.130326 -0.526540 1.881342 16 1 0 0.896177 -2.064801 1.045597 17 6 0 0.195695 1.705253 0.697577 18 1 0 0.744447 1.618524 1.642639 19 1 0 0.028329 2.751049 0.415254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386263 0.000000 3 C 2.429053 1.415312 0.000000 4 C 2.819643 2.448891 1.412309 0.000000 5 C 2.428598 2.806963 2.439004 1.419262 0.000000 6 C 1.412070 2.422368 2.802917 2.432677 1.384564 7 H 1.087957 2.154869 3.420709 3.907435 3.406396 8 H 2.152345 1.089395 2.169386 3.431725 3.896289 9 H 3.418099 3.895326 3.422561 2.169165 1.088374 10 H 2.163725 3.402521 3.892731 3.423686 2.151156 11 S 4.964244 4.291082 3.157289 2.811770 3.795485 12 O 4.447099 3.432367 2.428297 2.863596 4.054220 13 O 6.342099 5.659797 4.421636 3.929692 4.899499 14 C 4.259251 3.760618 2.467353 1.456713 2.507817 15 H 4.914866 4.204852 2.812941 2.179852 3.382526 16 H 4.861004 4.608904 3.429813 2.173692 2.698313 17 C 3.780585 2.531743 1.476266 2.452291 3.749867 18 H 4.604833 3.408352 2.202854 2.807438 4.205062 19 H 4.089316 2.727093 2.195249 3.421046 4.599336 6 7 8 9 10 6 C 0.000000 7 H 2.165022 0.000000 8 H 3.413940 2.490744 0.000000 9 H 2.151429 4.306835 4.984628 0.000000 10 H 1.089925 2.477727 4.305276 2.485846 0.000000 11 S 4.751643 5.943539 4.912039 4.129991 5.633616 12 O 4.698019 5.340665 3.761113 4.738324 5.708242 13 O 6.010178 7.348495 6.268317 5.009043 6.844941 14 C 3.761603 5.344676 4.626676 2.733524 4.646754 15 H 4.579228 5.993885 4.932364 3.640611 5.511155 16 H 4.070066 5.927180 5.556579 2.468880 4.771466 17 C 4.254509 4.670733 2.766819 4.610397 5.341209 18 H 4.920130 5.540411 3.672544 4.926011 6.000307 19 H 4.856094 4.797454 2.514805 5.540571 5.922994 11 12 13 14 15 11 S 0.000000 12 O 1.598909 0.000000 13 O 1.444847 2.726020 0.000000 14 C 2.082009 2.714847 2.768444 0.000000 15 H 2.547624 2.906385 2.896315 1.092859 0.000000 16 H 2.631538 3.651343 2.963281 1.089338 1.766222 17 C 2.828564 1.597220 3.901342 2.762248 2.693648 18 H 3.056286 2.139476 3.780147 2.693067 2.192530 19 H 3.614640 2.099532 4.674241 3.848743 3.755849 16 17 18 19 16 H 0.000000 17 C 3.850338 0.000000 18 H 3.734484 1.096262 0.000000 19 H 4.933853 1.096087 1.817116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327004 0.7136801 0.6023300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2757962734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.472001194464E-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 -0.000298042 -0.002559638 0.002254279 2 6 0.003921816 0.000147803 0.004043826 3 6 0.001858107 -0.002712509 -0.008952850 4 6 0.000225261 -0.001401034 -0.008668064 5 6 0.002023161 0.000945217 0.003367170 6 6 -0.002273973 0.002373689 0.001020748 7 1 0.000148361 0.000222439 0.000112650 8 1 0.000235114 -0.000042918 0.000188071 9 1 -0.000067919 0.000023327 0.000099834 10 1 0.000116897 -0.000053575 0.000039406 11 16 -0.026972285 -0.022249547 0.027333451 12 8 -0.029076399 0.022846034 0.029076000 13 8 -0.000783395 0.005262732 0.003729032 14 6 0.019187961 0.008421052 -0.022771998 15 1 -0.000894688 -0.000939870 0.000338579 16 1 0.001014167 0.000414436 -0.001691606 17 6 0.031656002 -0.010865642 -0.028328360 18 1 -0.001267126 0.000661935 0.000243816 19 1 0.001246979 -0.000493932 -0.001433982 ------------------------------------------------------------------- Cartesian Forces: Max 0.031656002 RMS 0.011360735 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595037 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96139 # 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 -3.059387 0.254573 -0.564965 2 6 0 -2.148412 1.196195 -0.103646 3 6 0 -0.935396 0.779379 0.486628 4 6 0 -0.649093 -0.596465 0.619704 5 6 0 -1.598278 -1.542730 0.163664 6 6 0 -2.778752 -1.119858 -0.429795 7 1 0 -3.986766 0.568866 -1.039329 8 1 0 -2.353246 2.259810 -0.219017 9 1 0 -1.382258 -2.604847 0.262176 10 1 0 -3.496529 -1.850081 -0.802997 11 16 0 1.877720 -0.208146 -0.524955 12 8 0 1.256934 1.276138 -0.390000 13 8 0 3.205100 -0.630252 -0.134659 14 6 0 0.713496 -0.989545 0.977938 15 1 0 1.125043 -0.532548 1.883171 16 1 0 0.903212 -2.062102 1.033893 17 6 0 0.212425 1.699528 0.682352 18 1 0 0.736770 1.622799 1.644216 19 1 0 0.035950 2.747987 0.406308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389007 0.000000 3 C 2.427469 1.411938 0.000000 4 C 2.817308 2.446390 1.411604 0.000000 5 C 2.428176 2.806387 2.436372 1.415748 0.000000 6 C 1.409286 2.422354 2.800873 2.431221 1.387276 7 H 1.088041 2.156058 3.418146 3.905183 3.407478 8 H 2.153901 1.089287 2.167927 3.430146 3.895604 9 H 3.416608 3.894706 3.420972 2.167707 1.088330 10 H 2.162712 3.403866 3.890578 3.421041 2.152267 11 S 4.958905 4.284789 3.148354 2.801039 3.786538 12 O 4.439012 3.418300 2.412790 2.856411 4.050283 13 O 6.341284 5.656586 4.417779 3.927468 4.898373 14 C 4.261810 3.760027 2.467655 1.462700 2.512638 15 H 4.911454 4.201369 2.813697 2.178989 3.375448 16 H 4.860610 4.606833 3.428410 2.174694 2.698981 17 C 3.787934 2.538639 1.484074 2.453105 3.749656 18 H 4.600362 3.400190 2.201705 2.809871 4.202982 19 H 4.091649 2.727554 2.196675 3.420553 4.597807 6 7 8 9 10 6 C 0.000000 7 H 2.163936 0.000000 8 H 3.412864 2.490099 0.000000 9 H 2.152722 4.306952 4.983899 0.000000 10 H 1.089821 2.479414 4.305733 2.484835 0.000000 11 S 4.745841 5.938058 4.907696 4.122039 5.626350 12 O 4.693521 5.330877 3.745696 4.738430 5.704316 13 O 6.011099 7.347058 6.265364 5.010026 6.844450 14 C 3.767557 5.347006 4.625572 2.741113 4.651511 15 H 4.575408 5.990385 4.931019 3.634365 5.505481 16 H 4.072723 5.927237 5.554569 2.472548 4.772509 17 C 4.258279 4.677156 2.776517 4.609469 5.344373 18 H 4.917579 5.533894 3.664099 4.926794 5.997547 19 H 4.856113 4.797987 2.517459 5.539397 5.923095 11 12 13 14 15 11 S 0.000000 12 O 1.614525 0.000000 13 O 1.446528 2.737677 0.000000 14 C 2.055406 2.701833 2.752282 0.000000 15 H 2.543782 2.907928 2.899624 1.094378 0.000000 16 H 2.610905 3.646429 2.952016 1.090643 1.763525 17 C 2.805356 1.555698 3.879625 2.751283 2.693882 18 H 3.059319 2.128092 3.785933 2.696073 2.203037 19 H 3.605287 2.071532 4.663546 3.841221 3.758877 16 17 18 19 16 H 0.000000 17 C 3.840655 0.000000 18 H 3.738809 1.098184 0.000000 19 H 4.927775 1.098458 1.813729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427761 0.7158702 0.6031202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5605660696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.527192105206E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-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 -0.000173992 -0.001945222 0.002508825 2 6 0.003483097 0.000180088 0.003657763 3 6 0.002798629 -0.002087589 -0.008919512 4 6 0.001509858 -0.001601071 -0.008816897 5 6 0.001708003 0.000538768 0.002959780 6 6 -0.001966819 0.001905329 0.001394593 7 1 0.000132461 0.000211470 0.000153681 8 1 0.000204943 -0.000027248 0.000224769 9 1 -0.000096820 -0.000004795 0.000134118 10 1 0.000080881 -0.000042253 0.000085425 11 16 -0.026864384 -0.021702986 0.026680878 12 8 -0.022816117 0.020169823 0.024229422 13 8 -0.001310567 0.005927753 0.003769352 14 6 0.017336157 0.007509421 -0.021657415 15 1 -0.000686884 -0.000858966 0.000078829 16 1 0.001026030 0.000365910 -0.001699013 17 6 0.025743644 -0.008769705 -0.023669404 18 1 -0.001056146 0.000582707 0.000043347 19 1 0.000948025 -0.000351433 -0.001158543 ------------------------------------------------------------------- Cartesian Forces: Max 0.026864384 RMS 0.010119198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002956642 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23052 # 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 -3.059459 0.253458 -0.563179 2 6 0 -2.146205 1.196318 -0.101330 3 6 0 -0.933259 0.778093 0.480640 4 6 0 -0.647698 -0.597551 0.613665 5 6 0 -1.597208 -1.542495 0.165507 6 6 0 -2.779968 -1.118717 -0.428709 7 1 0 -3.985822 0.570501 -1.037878 8 1 0 -2.351750 2.259664 -0.217031 9 1 0 -1.383135 -2.605013 0.263426 10 1 0 -3.496073 -1.850358 -0.802057 11 16 0 1.870954 -0.213562 -0.518335 12 8 0 1.247173 1.285575 -0.379131 13 8 0 3.204296 -0.627060 -0.132720 14 6 0 0.724525 -0.984881 0.963743 15 1 0 1.120549 -0.538946 1.883348 16 1 0 0.911350 -2.059421 1.020339 17 6 0 0.227588 1.694509 0.668124 18 1 0 0.729466 1.627123 1.644700 19 1 0 0.042306 2.745633 0.398181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391518 0.000000 3 C 2.426011 1.408843 0.000000 4 C 2.815275 2.444321 1.411254 0.000000 5 C 2.427882 2.806011 2.434187 1.412563 0.000000 6 C 1.406792 2.422441 2.799132 2.429966 1.389821 7 H 1.088119 2.157072 3.415718 3.903206 3.408573 8 H 2.155350 1.089193 2.166545 3.428925 3.895136 9 H 3.415289 3.894283 3.419792 2.166434 1.088282 10 H 2.161883 3.405202 3.888712 3.418631 2.153287 11 S 4.952685 4.277758 3.137665 2.787916 3.776486 12 O 4.432406 3.405899 2.398130 2.849972 4.047853 13 O 6.339971 5.652747 4.412485 3.923750 4.897080 14 C 4.264213 3.759402 2.467735 1.468188 2.517650 15 H 4.907735 4.197829 2.814304 2.177665 3.368129 16 H 4.860480 4.605064 3.427148 2.175564 2.700150 17 C 3.794392 2.544631 1.490817 2.454105 3.749760 18 H 4.595393 3.391710 2.200123 2.812256 4.200941 19 H 4.093421 2.727539 2.197667 3.420441 4.596758 6 7 8 9 10 6 C 0.000000 7 H 2.163014 0.000000 8 H 3.411984 2.489428 0.000000 9 H 2.153896 4.307118 4.983386 0.000000 10 H 1.089722 2.481134 4.306276 2.483801 0.000000 11 S 4.739030 5.931821 4.902944 4.113305 5.618236 12 O 4.690516 5.322548 3.731940 4.740049 5.701870 13 O 6.011717 7.345152 6.261784 5.011361 6.843932 14 C 3.773368 5.349119 4.624367 2.749091 4.656237 15 H 4.571189 5.986606 4.929571 3.627838 5.499490 16 H 4.075597 5.927482 5.552783 2.476943 4.773909 17 C 4.261769 4.682591 2.784939 4.609132 5.347258 18 H 4.914752 5.526899 3.655139 4.927674 5.994553 19 H 4.856148 4.797841 2.519158 5.538903 5.923160 11 12 13 14 15 11 S 0.000000 12 O 1.629691 0.000000 13 O 1.448268 2.747585 0.000000 14 C 2.026274 2.689134 2.734873 0.000000 15 H 2.537137 2.909248 2.900741 1.096068 0.000000 16 H 2.587576 3.641468 2.939184 1.092127 1.760793 17 C 2.783716 1.517736 3.858993 2.741071 2.694897 18 H 3.061019 2.116735 3.790164 2.699313 2.213990 19 H 3.597331 2.046384 4.653503 3.834321 3.762550 16 17 18 19 16 H 0.000000 17 C 3.831915 0.000000 18 H 3.743463 1.100056 0.000000 19 H 4.922485 1.100936 1.810266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530469 0.7182368 0.6039447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8560137846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.574037038120E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046829 -0.001302182 0.002726126 2 6 0.002974085 0.000172200 0.003123250 3 6 0.003472102 -0.001637144 -0.008615732 4 6 0.002638224 -0.001613215 -0.008867879 5 6 0.001410827 0.000139473 0.002429940 6 6 -0.001589606 0.001418958 0.001795694 7 1 0.000104170 0.000189910 0.000205993 8 1 0.000166769 -0.000012933 0.000266185 9 1 -0.000117562 -0.000029737 0.000173691 10 1 0.000033829 -0.000025288 0.000147806 11 16 -0.025859764 -0.020587744 0.024905619 12 8 -0.015004667 0.016572541 0.017933628 13 8 -0.001849050 0.006555568 0.003806687 14 6 0.014936295 0.006192272 -0.019776550 15 1 -0.000473313 -0.000775397 -0.000145586 16 1 0.000973565 0.000285319 -0.001626734 17 6 0.018452064 -0.005841242 -0.017565641 18 1 -0.000829201 0.000484977 -0.000068978 19 1 0.000608062 -0.000186338 -0.000847521 ------------------------------------------------------------------- Cartesian Forces: Max 0.025859764 RMS 0.008541229 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 = 0.000006467 at pt 29 Maximum DWI gradient std dev = 0.003684210 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49944 # 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 -3.059452 0.252596 -0.560782 2 6 0 -2.143905 1.196449 -0.098948 3 6 0 -0.930148 0.776816 0.473538 4 6 0 -0.645100 -0.598855 0.606120 5 6 0 -1.596101 -1.542527 0.167307 6 6 0 -2.781151 -1.117699 -0.427003 7 1 0 -3.985002 0.572268 -1.035472 8 1 0 -2.350306 2.259613 -0.214122 9 1 0 -1.384377 -2.605447 0.265395 10 1 0 -3.496034 -1.850510 -0.800144 11 16 0 1.862970 -0.219889 -0.510831 12 8 0 1.240183 1.294916 -0.369766 13 8 0 3.202962 -0.622687 -0.130258 14 6 0 0.736054 -0.980354 0.947943 15 1 0 1.117004 -0.546133 1.881643 16 1 0 0.920590 -2.057027 1.004572 17 6 0 0.240126 1.690924 0.655829 18 1 0 0.722514 1.631531 1.644496 19 1 0 0.046791 2.744384 0.391214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393692 0.000000 3 C 2.424574 1.406072 0.000000 4 C 2.813489 2.442673 1.411134 0.000000 5 C 2.427752 2.805882 2.432410 1.409779 0.000000 6 C 1.404655 2.422599 2.797565 2.428838 1.392131 7 H 1.088193 2.157851 3.413368 3.901448 3.409675 8 H 2.156658 1.089120 2.165274 3.428025 3.894943 9 H 3.414214 3.894104 3.418969 2.165419 1.088231 10 H 2.161239 3.406449 3.887014 3.416437 2.154197 11 S 4.945299 4.269744 3.124726 2.771572 3.764893 12 O 4.428293 3.396334 2.385357 2.844822 4.047720 13 O 6.337926 5.647940 4.405199 3.917960 4.895473 14 C 4.266413 3.758805 2.467576 1.473082 2.522771 15 H 4.903692 4.194385 2.814922 2.175949 3.360460 16 H 4.860599 4.603693 3.426061 2.176331 2.701750 17 C 3.799492 2.549077 1.496117 2.455439 3.750412 18 H 4.589987 3.383082 2.198402 2.814820 4.199132 19 H 4.094392 2.726813 2.198298 3.420839 4.596394 6 7 8 9 10 6 C 0.000000 7 H 2.162285 0.000000 8 H 3.411331 2.488771 0.000000 9 H 2.154945 4.307363 4.983148 0.000000 10 H 1.089635 2.482805 4.306881 2.482820 0.000000 11 S 4.730851 5.924656 4.897720 4.103496 5.609060 12 O 4.689894 5.316761 3.721085 4.743899 5.701814 13 O 6.011880 7.342626 6.257274 5.013139 6.843453 14 C 3.778898 5.350975 4.623137 2.757359 4.660852 15 H 4.566416 5.982546 4.928152 3.620766 5.493042 16 H 4.078557 5.927883 5.551338 2.481939 4.775585 17 C 4.264856 4.686534 2.791158 4.609800 5.349813 18 H 4.911725 5.519508 3.645706 4.928782 5.991412 19 H 4.856173 4.796757 2.519427 5.539383 5.923175 11 12 13 14 15 11 S 0.000000 12 O 1.643897 0.000000 13 O 1.450055 2.754463 0.000000 14 C 1.994059 2.677192 2.715894 0.000000 15 H 2.527219 2.910924 2.899108 1.097938 0.000000 16 H 2.561172 3.636821 2.924790 1.093840 1.758020 17 C 2.765127 1.486197 3.840459 2.732581 2.697399 18 H 3.061672 2.106785 3.792608 2.703204 2.225777 19 H 3.591533 2.025890 4.644407 3.828668 3.767524 16 17 18 19 16 H 0.000000 17 C 3.825152 0.000000 18 H 3.748893 1.101675 0.000000 19 H 4.918666 1.103258 1.807141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633063 0.7208159 0.6048017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1522078073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.611500430084E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049634 -0.000716366 0.002875513 2 6 0.002417578 0.000127687 0.002465547 3 6 0.003787773 -0.001321412 -0.008007018 4 6 0.003449548 -0.001468676 -0.008772676 5 6 0.001177093 -0.000209190 0.001788119 6 6 -0.001186125 0.000960476 0.002194512 7 1 0.000061351 0.000156399 0.000267969 8 1 0.000121520 -0.000001622 0.000305707 9 1 -0.000124784 -0.000048281 0.000211016 10 1 -0.000023095 -0.000005235 0.000228322 11 16 -0.023760288 -0.018838206 0.021739328 12 8 -0.006856982 0.012619308 0.011315593 13 8 -0.002318387 0.007088354 0.003870672 14 6 0.011995354 0.004437616 -0.016995188 15 1 -0.000284062 -0.000700899 -0.000299460 16 1 0.000840155 0.000167948 -0.001459174 17 6 0.010988697 -0.002603559 -0.011095799 18 1 -0.000615027 0.000385356 -0.000092117 19 1 0.000280047 -0.000029699 -0.000540868 ------------------------------------------------------------------- Cartesian Forces: Max 0.023760288 RMS 0.006893265 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 = 0.000004936 at pt 33 Maximum DWI gradient std dev = 0.004421243 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 = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76791 # 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 -3.059378 0.252044 -0.557561 2 6 0 -2.141543 1.196561 -0.096627 3 6 0 -0.925969 0.775481 0.465164 4 6 0 -0.641095 -0.600326 0.596579 5 6 0 -1.594878 -1.542907 0.168880 6 6 0 -2.782264 -1.116848 -0.424379 7 1 0 -3.984593 0.574042 -1.031496 8 1 0 -2.349056 2.259665 -0.209923 9 1 0 -1.385966 -2.606202 0.268338 10 1 0 -3.496774 -1.850451 -0.796498 11 16 0 1.853727 -0.227224 -0.502722 12 8 0 1.237392 1.303879 -0.362663 13 8 0 3.200917 -0.616639 -0.126992 14 6 0 0.747515 -0.976641 0.931022 15 1 0 1.114510 -0.554583 1.878101 16 1 0 0.930225 -2.055611 0.986976 17 6 0 0.248849 1.689615 0.646519 18 1 0 0.715941 1.636053 1.644093 19 1 0 0.048771 2.744648 0.385825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395347 0.000000 3 C 2.423094 1.403758 0.000000 4 C 2.811880 2.441451 1.411123 0.000000 5 C 2.427824 2.806069 2.431079 1.407512 0.000000 6 C 1.402995 2.422768 2.796073 2.427706 1.394048 7 H 1.088264 2.158319 3.411121 3.899840 3.410735 8 H 2.157765 1.089077 2.164191 3.427408 3.895104 9 H 3.413501 3.894240 3.418497 2.164744 1.088179 10 H 2.160762 3.407455 3.885402 3.414437 2.154935 11 S 4.936731 4.260782 3.109491 2.751691 3.751660 12 O 4.427931 3.391090 2.375843 2.841628 4.050738 13 O 6.334927 5.641852 4.395434 3.909588 4.893380 14 C 4.268253 3.758393 2.467286 1.477058 2.527513 15 H 4.899433 4.191412 2.815850 2.174060 3.352463 16 H 4.860844 4.602887 3.425321 2.176995 2.703385 17 C 3.802734 2.551341 1.499576 2.457300 3.751889 18 H 4.584298 3.374681 2.196890 2.817839 4.197848 19 H 4.094343 2.725217 2.198644 3.421869 4.596932 6 7 8 9 10 6 C 0.000000 7 H 2.161780 0.000000 8 H 3.410938 2.488230 0.000000 9 H 2.155849 4.307712 4.983266 0.000000 10 H 1.089573 2.484221 4.307479 2.482045 0.000000 11 S 4.721227 5.916723 4.892212 4.092638 5.599021 12 O 4.692692 5.314990 3.714763 4.750674 5.705290 13 O 6.011415 7.339442 6.251577 5.015391 6.843216 14 C 3.783664 5.352470 4.622141 2.765206 4.664961 15 H 4.560965 5.978328 4.927081 3.612874 5.486045 16 H 4.081149 5.928300 5.550483 2.486832 4.777153 17 C 4.267400 4.688525 2.794202 4.611907 5.352014 18 H 4.908612 5.511956 3.635997 4.930258 5.988251 19 H 4.856166 4.794617 2.517876 5.541108 5.923151 11 12 13 14 15 11 S 0.000000 12 O 1.656431 0.000000 13 O 1.451805 2.756694 0.000000 14 C 1.959835 2.667278 2.695957 0.000000 15 H 2.514343 2.913761 2.894364 1.099898 0.000000 16 H 2.532795 3.633462 2.909916 1.095760 1.755320 17 C 2.751483 1.464396 3.825157 2.727366 2.702330 18 H 3.061890 2.099838 3.792950 2.708437 2.238862 19 H 3.588789 2.012180 4.636514 3.825373 3.774601 16 17 18 19 16 H 0.000000 17 C 3.821897 0.000000 18 H 3.755809 1.102813 0.000000 19 H 4.917401 1.105029 1.804810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729023 0.7235698 0.6056565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270041890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640396786526E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068246 -0.000295276 0.002926341 2 6 0.001878427 0.000066763 0.001761368 3 6 0.003731312 -0.001056324 -0.007131747 4 6 0.003739786 -0.001224409 -0.008413357 5 6 0.001036067 -0.000456315 0.001073070 6 6 -0.000842419 0.000580372 0.002526493 7 1 0.000005818 0.000112936 0.000332872 8 1 0.000074284 0.000004288 0.000328116 9 1 -0.000113720 -0.000056966 0.000229803 10 1 -0.000084509 0.000012117 0.000320970 11 16 -0.020509155 -0.016385808 0.017146349 12 8 -0.000329703 0.009167811 0.006189284 13 8 -0.002608089 0.007446104 0.003966212 14 6 0.008662006 0.002322986 -0.013337215 15 1 -0.000156888 -0.000643047 -0.000345696 16 1 0.000625210 0.000021263 -0.001197812 17 6 0.005223998 0.000002218 -0.006005269 18 1 -0.000443126 0.000304174 -0.000064019 19 1 0.000042457 0.000077113 -0.000305763 ------------------------------------------------------------------- Cartesian Forces: Max 0.020509155 RMS 0.005438231 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 = 0.000003006 at pt 33 Maximum DWI gradient std dev = 0.004161543 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03597 # 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 -3.059337 0.251771 -0.553385 2 6 0 -2.139187 1.196627 -0.094592 3 6 0 -0.920838 0.774141 0.455663 4 6 0 -0.635917 -0.601862 0.585026 5 6 0 -1.593459 -1.543672 0.169883 6 6 0 -2.783332 -1.116216 -0.420604 7 1 0 -3.985044 0.575576 -1.025287 8 1 0 -2.348187 2.259793 -0.204395 9 1 0 -1.387686 -2.607261 0.272159 10 1 0 -3.498751 -1.850153 -0.790229 11 16 0 1.843731 -0.235244 -0.494941 12 8 0 1.239324 1.312310 -0.357645 13 8 0 3.198106 -0.608539 -0.122659 14 6 0 0.757559 -0.974926 0.914707 15 1 0 1.112655 -0.564738 1.873585 16 1 0 0.938557 -2.056248 0.969176 17 6 0 0.253836 1.690737 0.640117 18 1 0 0.709701 1.640782 1.643764 19 1 0 0.048432 2.746395 0.381780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.421617 1.402017 0.000000 4 C 2.810272 2.440546 1.411134 0.000000 5 C 2.428072 2.806600 2.430297 1.405786 0.000000 6 C 1.401855 2.422901 2.794669 2.426364 1.395418 7 H 1.088336 2.158492 3.409106 3.898220 3.411645 8 H 2.158629 1.089064 2.163369 3.426970 3.895644 9 H 3.413211 3.894718 3.418406 2.164409 1.088129 10 H 2.160385 3.408107 3.883916 3.412532 2.155432 11 S 4.927542 4.251373 3.092790 2.729358 3.737412 12 O 4.431877 3.390710 2.370104 2.840636 4.057040 13 O 6.330975 5.634368 4.383144 3.898794 4.890720 14 C 4.269517 3.758386 2.467179 1.479744 2.530913 15 H 4.895139 4.189344 2.817479 2.172388 3.344243 16 H 4.860895 4.602750 3.425222 2.177562 2.704201 17 C 3.804232 2.551568 1.501342 2.459818 3.754333 18 H 4.578478 3.366797 2.195748 2.821536 4.197334 19 H 4.093398 2.722937 2.198802 3.423517 4.598411 6 7 8 9 10 6 C 0.000000 7 H 2.161461 0.000000 8 H 3.410796 2.487921 0.000000 9 H 2.156609 4.308142 4.983762 0.000000 10 H 1.089546 2.485134 4.307975 2.481628 0.000000 11 S 4.710770 5.908749 4.886902 4.081294 5.589029 12 O 4.699304 5.318133 3.713684 4.760344 5.712938 13 O 6.010333 7.335837 6.244628 5.017993 6.843621 14 C 3.786942 5.353496 4.621846 2.771184 4.667870 15 H 4.554793 5.974137 4.926805 3.603911 5.478436 16 H 4.082598 5.928425 5.550511 2.490151 4.777832 17 C 4.269484 4.688843 2.794199 4.615493 5.354035 18 H 4.905500 5.504465 3.626231 4.932160 5.985150 19 H 4.856178 4.791787 2.514790 5.544014 5.923206 11 12 13 14 15 11 S 0.000000 12 O 1.667058 0.000000 13 O 1.453366 2.753490 0.000000 14 C 1.927176 2.661283 2.677057 0.000000 15 H 2.500591 2.918517 2.887215 1.101723 0.000000 16 H 2.505801 3.632919 2.897159 1.097717 1.752960 17 C 2.743270 1.452557 3.812771 2.726701 2.710384 18 H 3.062607 2.096195 3.791022 2.715832 2.253776 19 H 3.589138 2.005386 4.629307 3.825586 3.784396 16 17 18 19 16 H 0.000000 17 C 3.823221 0.000000 18 H 3.765033 1.103457 0.000000 19 H 4.919628 1.106048 1.803403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809782 0.7263619 0.6064430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6570477960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662655628502E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018359 -0.000093233 0.002885592 2 6 0.001449305 0.000017291 0.001123950 3 6 0.003406019 -0.000783056 -0.006155976 4 6 0.003414753 -0.000963151 -0.007649475 5 6 0.000945156 -0.000577204 0.000366573 6 6 -0.000665657 0.000302665 0.002707361 7 1 -0.000051973 0.000068960 0.000389530 8 1 0.000036315 0.000003241 0.000314930 9 1 -0.000085858 -0.000055197 0.000210492 10 1 -0.000140125 0.000021110 0.000405102 11 16 -0.016477175 -0.013369402 0.011779933 12 8 0.003378971 0.006716183 0.003578102 13 8 -0.002639884 0.007573713 0.004036756 14 6 0.005369935 0.000184488 -0.009293722 15 1 -0.000112172 -0.000597788 -0.000285721 16 1 0.000369048 -0.000121478 -0.000887241 17 6 0.002209248 0.001304087 -0.003293841 18 1 -0.000328367 0.000251139 -0.000039911 19 1 -0.000059180 0.000117631 -0.000192435 ------------------------------------------------------------------- Cartesian Forces: Max 0.016477175 RMS 0.004221676 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 = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003465015 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 = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30414 # 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 -3.059536 0.251630 -0.548134 2 6 0 -2.136812 1.196643 -0.093039 3 6 0 -0.914960 0.772911 0.445191 4 6 0 -0.630287 -0.603406 0.571995 5 6 0 -1.591847 -1.544790 0.169949 6 6 0 -2.784590 -1.115829 -0.415596 7 1 0 -3.986811 0.576704 -1.016237 8 1 0 -2.347708 2.259921 -0.198062 9 1 0 -1.389200 -2.608550 0.276144 10 1 0 -3.502409 -1.849698 -0.780689 11 16 0 1.833731 -0.243390 -0.488582 12 8 0 1.245284 1.320336 -0.353425 13 8 0 3.194642 -0.598102 -0.117055 14 6 0 0.764855 -0.976287 0.900916 15 1 0 1.110416 -0.576947 1.869488 16 1 0 0.943797 -2.059822 0.953016 17 6 0 0.256749 1.693460 0.635133 18 1 0 0.703533 1.645921 1.643378 19 1 0 0.047032 2.749031 0.377794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396990 0.000000 3 C 2.420255 1.400772 0.000000 4 C 2.808384 2.439685 1.411158 0.000000 5 C 2.428349 2.807420 2.430159 1.404437 0.000000 6 C 1.401109 2.423054 2.793530 2.424651 1.396247 7 H 1.088409 2.158498 3.407424 3.896330 3.412276 8 H 2.159278 1.089066 2.162808 3.426538 3.896483 9 H 3.413222 3.895474 3.418737 2.164274 1.088085 10 H 2.160045 3.408506 3.882751 3.410583 2.155674 11 S 4.918602 4.242094 3.075727 2.706625 3.723156 12 O 4.439765 3.394359 2.367301 2.841646 4.065978 13 O 6.326342 5.625486 4.368595 3.886502 4.887644 14 C 4.270069 3.758889 2.467622 1.481098 2.532104 15 H 4.890801 4.188272 2.820086 2.171229 3.335773 16 H 4.860343 4.603146 3.425966 2.178088 2.703321 17 C 3.804831 2.550725 1.502129 2.463009 3.757655 18 H 4.572468 3.359249 2.194839 2.826024 4.197666 19 H 4.092080 2.720435 2.198868 3.425684 4.600655 6 7 8 9 10 6 C 0.000000 7 H 2.161197 0.000000 8 H 3.410847 2.487828 0.000000 9 H 2.157274 4.308558 4.984538 0.000000 10 H 1.089550 2.485469 4.308335 2.481613 0.000000 11 S 4.700571 5.901667 4.882151 4.070144 5.580317 12 O 4.709421 5.326079 3.717062 4.772107 5.724706 13 O 6.009025 7.332255 6.236385 5.020768 6.845246 14 C 3.788302 5.354025 4.622645 2.773910 4.669066 15 H 4.547865 5.969928 4.927596 3.593639 5.470054 16 H 4.082290 5.927910 5.551501 2.490408 4.776885 17 C 4.271520 4.688493 2.792542 4.620099 5.356285 18 H 4.902412 5.496918 3.616348 4.934510 5.982090 19 H 4.856408 4.788968 2.511099 5.547682 5.923591 11 12 13 14 15 11 S 0.000000 12 O 1.676238 0.000000 13 O 1.454624 2.745227 0.000000 14 C 1.900089 2.660576 2.661420 0.000000 15 H 2.488963 2.925613 2.879375 1.103185 0.000000 16 H 2.483870 3.636365 2.889287 1.099446 1.751172 17 C 2.738794 1.446951 3.801086 2.730634 2.721604 18 H 3.064653 2.094450 3.786870 2.725983 2.271083 19 H 3.591307 2.002913 4.621215 3.829742 3.797113 16 17 18 19 16 H 0.000000 17 C 3.828866 0.000000 18 H 3.777149 1.103828 0.000000 19 H 4.925458 1.106542 1.802651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871803 0.7290323 0.6070958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8342903006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679949569578E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192965 -0.000044963 0.002799885 2 6 0.001158754 -0.000015785 0.000603437 3 6 0.002951196 -0.000534250 -0.005236270 4 6 0.002643258 -0.000759923 -0.006459294 5 6 0.000793044 -0.000597623 -0.000239875 6 6 -0.000701645 0.000108887 0.002694467 7 1 -0.000099063 0.000036914 0.000429409 8 1 0.000018166 -0.000002520 0.000259692 9 1 -0.000051864 -0.000047868 0.000147683 10 1 -0.000181160 0.000023281 0.000454191 11 16 -0.012349499 -0.010205084 0.006825182 12 8 0.004897275 0.004984679 0.002730038 13 8 -0.002427230 0.007467463 0.003985578 14 6 0.002656116 -0.001481401 -0.005701375 15 1 -0.000123435 -0.000548918 -0.000181300 16 1 0.000138906 -0.000218369 -0.000598982 17 6 0.001186525 0.001512379 -0.002295949 18 1 -0.000258280 0.000214301 -0.000038467 19 1 -0.000058100 0.000108800 -0.000178050 ------------------------------------------------------------------- Cartesian Forces: Max 0.012349499 RMS 0.003226375 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003491203 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57236 # 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 -3.060266 0.251493 -0.541700 2 6 0 -2.134358 1.196595 -0.092157 3 6 0 -0.908625 0.771830 0.433956 4 6 0 -0.625140 -0.605000 0.558595 5 6 0 -1.590305 -1.546187 0.168831 6 6 0 -2.786484 -1.115702 -0.409494 7 1 0 -3.990206 0.577517 -1.004001 8 1 0 -2.347304 2.259962 -0.192063 9 1 0 -1.390274 -2.610000 0.279020 10 1 0 -3.508041 -1.849177 -0.768004 11 16 0 1.824479 -0.251058 -0.484302 12 8 0 1.254372 1.327812 -0.348887 13 8 0 3.190829 -0.585275 -0.110197 14 6 0 0.768781 -0.980938 0.890633 15 1 0 1.106983 -0.590970 1.866695 16 1 0 0.945116 -2.066342 0.939557 17 6 0 0.259192 1.696650 0.630190 18 1 0 0.697248 1.651429 1.642680 19 1 0 0.045987 2.751734 0.372460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397359 0.000000 3 C 2.419136 1.399872 0.000000 4 C 2.806077 2.438639 1.411226 0.000000 5 C 2.428435 2.808374 2.430676 1.403315 0.000000 6 C 1.400592 2.423363 2.792945 2.422689 1.396647 7 H 1.088486 2.158446 3.406115 3.894062 3.412504 8 H 2.159747 1.089071 2.162460 3.425980 3.897443 9 H 3.413297 3.896357 3.419469 2.164167 1.088049 10 H 2.159753 3.408886 3.882185 3.408660 2.155731 11 S 4.910865 4.233423 3.059307 2.685804 3.710080 12 O 4.451038 3.400973 2.366541 2.844618 4.076775 13 O 6.321595 5.615425 4.352396 3.874182 4.884716 14 C 4.269903 3.759753 2.468692 1.481417 2.530967 15 H 4.886316 4.187933 2.823586 2.170616 3.327243 16 H 4.858968 4.603732 3.427420 2.178614 2.700544 17 C 3.805339 2.549690 1.502530 2.466731 3.761580 18 H 4.566208 3.351794 2.193977 2.831152 4.198795 19 H 4.090929 2.718130 2.198883 3.428224 4.603373 6 7 8 9 10 6 C 0.000000 7 H 2.160874 0.000000 8 H 3.411050 2.487768 0.000000 9 H 2.157865 4.308835 4.985414 0.000000 10 H 1.089569 2.485362 4.308601 2.481945 0.000000 11 S 4.691928 5.896371 4.877950 4.059791 5.574070 12 O 4.722600 5.338325 3.723649 4.784849 5.740166 13 O 6.008261 7.329272 6.226795 5.023694 6.848724 14 C 3.787929 5.354099 4.624462 2.772983 4.668633 15 H 4.540426 5.965534 4.929340 3.582386 5.461060 16 H 4.080257 5.926619 5.553152 2.487151 4.774258 17 C 4.273922 4.688328 2.790562 4.625073 5.359094 18 H 4.899472 5.489119 3.606368 4.937317 5.979139 19 H 4.857098 4.786723 2.507662 5.551555 5.924539 11 12 13 14 15 11 S 0.000000 12 O 1.684099 0.000000 13 O 1.455529 2.732533 0.000000 14 C 1.880870 2.665058 2.650382 0.000000 15 H 2.481437 2.934664 2.872376 1.104152 0.000000 16 H 2.468989 3.643626 2.887692 1.100722 1.750003 17 C 2.736016 1.443959 3.788120 2.738064 2.735124 18 H 3.068250 2.093192 3.780657 2.738622 2.290507 19 H 3.593582 2.002021 4.610706 3.837157 3.812102 16 17 18 19 16 H 0.000000 17 C 3.837488 0.000000 18 H 3.791786 1.104117 0.000000 19 H 4.933952 1.106834 1.802296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918314 0.7313799 0.6075439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9597631048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.693606147356E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-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=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417340 -0.000039012 0.002699292 2 6 0.000964149 -0.000049616 0.000187240 3 6 0.002455711 -0.000382504 -0.004414443 4 6 0.001755560 -0.000648920 -0.005057721 5 6 0.000515096 -0.000561548 -0.000663619 6 6 -0.000896186 -0.000013219 0.002518550 7 1 -0.000128878 0.000022919 0.000448998 8 1 0.000021566 -0.000007927 0.000174635 9 1 -0.000026899 -0.000042118 0.000060447 10 1 -0.000203937 0.000025167 0.000454757 11 16 -0.008760699 -0.007419498 0.003295406 12 8 0.005299676 0.003591736 0.002499705 13 8 -0.002038742 0.007138591 0.003762259 14 6 0.000876013 -0.002326533 -0.003246734 15 1 -0.000140177 -0.000481608 -0.000098598 16 1 -0.000013084 -0.000250172 -0.000389833 17 6 0.000968220 0.001191640 -0.001982726 18 1 -0.000212167 0.000177591 -0.000048270 19 1 -0.000017885 0.000075031 -0.000199345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760699 RMS 0.002494290 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003271839 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84060 # 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 -3.061824 0.251373 -0.534123 2 6 0 -2.131828 1.196437 -0.092120 3 6 0 -0.902253 0.770770 0.422392 4 6 0 -0.621186 -0.606764 0.546036 5 6 0 -1.589315 -1.547761 0.166584 6 6 0 -2.789456 -1.115779 -0.402644 7 1 0 -3.995287 0.578347 -0.988780 8 1 0 -2.346427 2.259869 -0.187763 9 1 0 -1.391043 -2.611583 0.279632 10 1 0 -3.515617 -1.848565 -0.753223 11 16 0 1.816559 -0.257830 -0.481958 12 8 0 1.265734 1.334272 -0.343719 13 8 0 3.187136 -0.570468 -0.102411 14 6 0 0.769801 -0.987899 0.883315 15 1 0 1.102444 -0.605761 1.864976 16 1 0 0.943165 -2.074742 0.928587 17 6 0 0.261864 1.699398 0.624742 18 1 0 0.690882 1.656871 1.641522 19 1 0 0.046062 2.753785 0.365236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397643 0.000000 3 C 2.418355 1.399203 0.000000 4 C 2.803543 2.437379 1.411342 0.000000 5 C 2.428200 2.809248 2.431682 1.402403 0.000000 6 C 1.400205 2.423890 2.793078 2.420844 1.396770 7 H 1.088567 2.158360 3.405186 3.891620 3.412316 8 H 2.160050 1.089077 2.162255 3.425275 3.898312 9 H 3.413242 3.897176 3.420469 2.164012 1.088030 10 H 2.159554 3.409394 3.882352 3.407033 2.155729 11 S 4.905164 4.225710 3.044308 2.668545 3.699258 12 O 4.465051 3.409652 2.367409 2.849518 4.088744 13 O 6.317538 5.604768 4.335601 3.863304 4.882821 14 C 4.269224 3.760618 2.470047 1.481170 2.528355 15 H 4.881750 4.187918 2.827490 2.170369 3.319257 16 H 4.856981 4.604133 3.429102 2.179105 2.696630 17 C 3.806133 2.548847 1.502819 2.470700 3.765743 18 H 4.559787 3.344429 2.193065 2.836486 4.200525 19 H 4.090216 2.716194 2.198844 3.430918 4.606215 6 7 8 9 10 6 C 0.000000 7 H 2.160474 0.000000 8 H 3.411371 2.487546 0.000000 9 H 2.158354 4.308899 4.986208 0.000000 10 H 1.089583 2.485050 4.308826 2.482499 0.000000 11 S 4.685909 5.893524 4.873994 4.050789 5.571008 12 O 4.738226 5.354052 3.732126 4.797583 5.758426 13 O 6.008923 7.327525 6.215980 5.027109 6.854487 14 C 3.786602 5.353871 4.626671 2.769482 4.667313 15 H 4.533112 5.960948 4.931561 3.571290 5.452157 16 H 4.077284 5.924820 5.554864 2.481505 4.770784 17 C 4.276833 4.688661 2.788812 4.629877 5.362480 18 H 4.896831 5.481048 3.596545 4.940531 5.976414 19 H 4.858326 4.785227 2.504749 5.555157 5.926056 11 12 13 14 15 11 S 0.000000 12 O 1.690357 0.000000 13 O 1.456117 2.716256 0.000000 14 C 1.868870 2.672834 2.643750 0.000000 15 H 2.477724 2.944270 2.866670 1.104689 0.000000 16 H 2.460412 3.652970 2.891575 1.101514 1.749314 17 C 2.733607 1.441870 3.773362 2.747076 2.749276 18 H 3.072849 2.091819 3.772748 2.752438 2.310588 19 H 3.594749 2.001308 4.597357 3.846089 3.827755 16 17 18 19 16 H 0.000000 17 C 3.847159 0.000000 18 H 3.807474 1.104404 0.000000 19 H 4.943362 1.107088 1.802199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958613 0.7332037 0.6077216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0410742205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704725573568E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-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=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-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 -0.000646089 -0.000007940 0.002575392 2 6 0.000810568 -0.000091286 -0.000131814 3 6 0.001970649 -0.000342450 -0.003684053 4 6 0.001017726 -0.000612590 -0.003788491 5 6 0.000162526 -0.000501377 -0.000869620 6 6 -0.001132843 -0.000058111 0.002267437 7 1 -0.000142503 0.000023356 0.000448073 8 1 0.000037289 -0.000009653 0.000084473 9 1 -0.000020213 -0.000040019 -0.000018337 10 1 -0.000211014 0.000029463 0.000418514 11 16 -0.005951812 -0.005312044 0.001361889 12 8 0.005155595 0.002451229 0.002322810 13 8 -0.001556102 0.006613723 0.003410911 14 6 -0.000023081 -0.002432583 -0.001974095 15 1 -0.000137585 -0.000400249 -0.000059492 16 1 -0.000081223 -0.000233311 -0.000269054 17 6 0.000908232 0.000749197 -0.001822925 18 1 -0.000178137 0.000137778 -0.000059127 19 1 0.000018017 0.000036865 -0.000212492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613723 RMS 0.001987699 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003177339 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 = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10916 # 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 -3.064421 0.251394 -0.525534 2 6 0 -2.129291 1.196130 -0.092983 3 6 0 -0.896210 0.769515 0.410867 4 6 0 -0.618594 -0.608832 0.534771 5 6 0 -1.589302 -1.549423 0.163532 6 6 0 -2.793764 -1.115904 -0.395298 7 1 0 -4.001936 0.579566 -0.971092 8 1 0 -2.344653 2.259659 -0.185975 9 1 0 -1.392022 -2.613305 0.277733 10 1 0 -3.524928 -1.847724 -0.737399 11 16 0 1.810241 -0.263651 -0.480872 12 8 0 1.278520 1.339435 -0.338073 13 8 0 3.184024 -0.554282 -0.094052 14 6 0 0.768983 -0.995833 0.877523 15 1 0 1.097333 -0.620298 1.863498 16 1 0 0.939364 -2.083755 0.918997 17 6 0 0.264801 1.701247 0.618750 18 1 0 0.684477 1.661785 1.639872 19 1 0 0.047229 2.754827 0.356400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397889 0.000000 3 C 2.417940 1.398697 0.000000 4 C 2.801126 2.436015 1.411476 0.000000 5 C 2.427700 2.809884 2.432905 1.401714 0.000000 6 C 1.399900 2.424545 2.793818 2.419404 1.396767 7 H 1.088648 2.158247 3.404619 3.889334 3.411857 8 H 2.160206 1.089092 2.162114 3.424470 3.898950 9 H 3.413013 3.897793 3.421553 2.163832 1.088029 10 H 2.159456 3.410004 3.883120 3.405884 2.155762 11 S 4.901999 4.219162 3.031090 2.655169 3.691255 12 O 4.481084 3.419617 2.369635 2.855984 4.101404 13 O 6.314930 5.594216 4.319223 3.854646 4.882755 14 C 4.268387 3.761193 2.471252 1.480749 2.525422 15 H 4.877244 4.187878 2.831241 2.170265 3.312274 16 H 4.854883 4.604171 3.430551 2.179509 2.692655 17 C 3.807253 2.548211 1.503091 2.474652 3.769850 18 H 4.553286 3.337201 2.192069 2.841645 4.202559 19 H 4.089908 2.714538 2.198751 3.433561 4.608904 6 7 8 9 10 6 C 0.000000 7 H 2.160055 0.000000 8 H 3.411735 2.487108 0.000000 9 H 2.158718 4.308787 4.986813 0.000000 10 H 1.089585 2.484731 4.309027 2.483122 0.000000 11 S 4.683004 5.893449 4.870031 4.043618 5.571277 12 O 4.755572 5.372275 3.741301 4.809903 5.778457 13 O 6.011665 7.327539 6.204271 5.031699 6.862720 14 C 3.785189 5.353591 4.628605 2.765123 4.665980 15 H 4.526413 5.956267 4.933736 3.561406 5.443945 16 H 4.074353 5.923020 5.556165 2.475279 4.767522 17 C 4.280122 4.689436 2.787231 4.634297 5.366226 18 H 4.894449 5.472732 3.587032 4.944053 5.973873 19 H 4.859923 4.784322 2.502091 5.558280 5.927915 11 12 13 14 15 11 S 0.000000 12 O 1.694993 0.000000 13 O 1.456493 2.697527 0.000000 14 C 1.861597 2.681562 2.640331 0.000000 15 H 2.476188 2.953015 2.861929 1.104983 0.000000 16 H 2.455776 3.662442 2.898975 1.101964 1.748926 17 C 2.731003 1.440155 3.757307 2.755975 2.762621 18 H 3.077695 2.090231 3.763666 2.766089 2.329884 19 H 3.594502 2.000427 4.581767 3.854860 3.842594 16 17 18 19 16 H 0.000000 17 C 3.856348 0.000000 18 H 3.822786 1.104707 0.000000 19 H 4.952201 1.107338 1.802257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003086 0.7343970 0.6075865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0896571116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000320 -0.000190 0.000112 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) = -0.714003045763E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-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 -0.000833324 0.000055798 0.002410214 2 6 0.000661885 -0.000127162 -0.000347115 3 6 0.001527351 -0.000365315 -0.003054189 4 6 0.000508299 -0.000609589 -0.002849179 5 6 -0.000172741 -0.000431423 -0.000896145 6 6 -0.001320739 -0.000036095 0.002022596 7 1 -0.000143672 0.000030326 0.000429217 8 1 0.000052541 -0.000008864 0.000011318 9 1 -0.000029315 -0.000037966 -0.000067587 10 1 -0.000208440 0.000034960 0.000369992 11 16 -0.003781648 -0.003819600 0.000511564 12 8 0.004678064 0.001583920 0.002082586 13 8 -0.001050515 0.005939082 0.003016210 14 6 -0.000367894 -0.002160178 -0.001442882 15 1 -0.000122968 -0.000321520 -0.000050068 16 1 -0.000095704 -0.000196953 -0.000208113 17 6 0.000814739 0.000365324 -0.001664314 18 1 -0.000152107 0.000099911 -0.000066716 19 1 0.000036189 0.000005344 -0.000207389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939082 RMS 0.001616674 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 = 0.003645102 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37798 # 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 -3.068144 0.251707 -0.516103 2 6 0 -2.126872 1.195685 -0.094657 3 6 0 -0.890721 0.767903 0.399514 4 6 0 -0.617175 -0.611288 0.524511 5 6 0 -1.590499 -1.551104 0.160061 6 6 0 -2.799489 -1.115883 -0.387485 7 1 0 -4.009967 0.581428 -0.951495 8 1 0 -2.341918 2.259389 -0.186721 9 1 0 -1.393813 -2.615150 0.273882 10 1 0 -3.535837 -1.846497 -0.720916 11 16 0 1.805691 -0.268626 -0.480405 12 8 0 1.291910 1.343306 -0.332205 13 8 0 3.181861 -0.537286 -0.085305 14 6 0 0.767225 -1.003894 0.872033 15 1 0 1.091955 -0.634149 1.861610 16 1 0 0.934849 -2.092644 0.909696 17 6 0 0.267772 1.702092 0.612331 18 1 0 0.677962 1.665910 1.637762 19 1 0 0.049064 2.754817 0.346493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.417846 1.398310 0.000000 4 C 2.799086 2.434688 1.411602 0.000000 5 C 2.427089 2.810236 2.434095 1.401227 0.000000 6 C 1.399650 2.425182 2.794890 2.418439 1.396739 7 H 1.088720 2.158130 3.404363 3.887441 3.411315 8 H 2.160251 1.089123 2.161984 3.423650 3.899326 9 H 3.412672 3.898160 3.422563 2.163664 1.088042 10 H 2.159432 3.410608 3.884210 3.405204 2.155857 11 S 4.901662 4.214032 3.019816 2.645289 3.686333 12 O 4.498385 3.430203 2.372842 2.863391 4.114391 13 O 6.314322 5.584436 4.304009 3.848380 4.885023 14 C 4.267729 3.761441 2.472110 1.480363 2.522935 15 H 4.872852 4.187616 2.834516 2.170134 3.306302 16 H 4.853127 4.603908 3.431578 2.179808 2.689349 17 C 3.808584 2.547666 1.503365 2.478421 3.773725 18 H 4.546692 3.330088 2.190991 2.846461 4.204604 19 H 4.089818 2.712970 2.198597 3.436019 4.611277 6 7 8 9 10 6 C 0.000000 7 H 2.159682 0.000000 8 H 3.412058 2.486528 0.000000 9 H 2.158965 4.308586 4.987202 0.000000 10 H 1.089579 2.484509 4.309189 2.483690 0.000000 11 S 4.683392 5.896303 4.866186 4.038806 5.574894 12 O 4.773909 5.392019 3.750344 4.821807 5.799403 13 O 6.016863 7.329679 6.192238 5.038188 6.873536 14 C 3.784227 5.353509 4.629984 2.761162 4.665169 15 H 4.520379 5.951537 4.935556 3.553068 5.436514 16 H 4.072102 5.921646 5.556935 2.469806 4.765135 17 C 4.283539 4.690468 2.785596 4.638318 5.370053 18 H 4.892102 5.464158 3.577797 4.947717 5.971304 19 H 4.861614 4.783735 2.499312 5.560909 5.929836 11 12 13 14 15 11 S 0.000000 12 O 1.698310 0.000000 13 O 1.456752 2.677593 0.000000 14 C 1.856911 2.689764 2.639070 0.000000 15 H 2.475492 2.960259 2.857896 1.105181 0.000000 16 H 2.453119 3.670908 2.908304 1.102222 1.748722 17 C 2.728186 1.438657 3.740779 2.763921 2.774527 18 H 3.082342 2.088486 3.754004 2.778879 2.347717 19 H 3.593147 1.999415 4.564954 3.862623 3.855943 16 17 18 19 16 H 0.000000 17 C 3.864381 0.000000 18 H 3.837031 1.105021 0.000000 19 H 4.959808 1.107580 1.802389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058160 0.7349228 0.6071070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1131524035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000354 -0.000194 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) = -0.721815671266E-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=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-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 -0.000951255 0.000133180 0.002201875 2 6 0.000504577 -0.000143525 -0.000460358 3 6 0.001141811 -0.000399296 -0.002536364 4 6 0.000194555 -0.000606674 -0.002234848 5 6 -0.000437619 -0.000357256 -0.000813281 6 6 -0.001428284 0.000022794 0.001821108 7 1 -0.000135671 0.000037823 0.000396658 8 1 0.000059552 -0.000007874 -0.000034893 9 1 -0.000045881 -0.000033753 -0.000086211 10 1 -0.000200470 0.000040635 0.000326622 11 16 -0.002056997 -0.002742137 0.000211704 12 8 0.003996932 0.000965091 0.001789722 13 8 -0.000574430 0.005166810 0.002643121 14 6 -0.000447083 -0.001798455 -0.001250517 15 1 -0.000107663 -0.000257089 -0.000052555 16 1 -0.000087290 -0.000159721 -0.000178345 17 6 0.000668298 0.000088041 -0.001484467 18 1 -0.000132413 0.000067667 -0.000069995 19 1 0.000039329 -0.000016259 -0.000188975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166810 RMS 0.001324644 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 = 0.004423281 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64689 # 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 -3.072972 0.252425 -0.506017 2 6 0 -2.124747 1.195160 -0.096953 3 6 0 -0.885926 0.765871 0.388303 4 6 0 -0.616647 -0.614141 0.514707 5 6 0 -1.592980 -1.552743 0.156495 6 6 0 -2.806610 -1.115557 -0.379085 7 1 0 -4.019147 0.584035 -0.930546 8 1 0 -2.338486 2.259132 -0.189465 9 1 0 -1.396879 -2.617062 0.268936 10 1 0 -3.548303 -1.844765 -0.703605 11 16 0 1.803104 -0.272815 -0.480147 12 8 0 1.305129 1.346012 -0.326387 13 8 0 3.180926 -0.520043 -0.076185 14 6 0 0.765057 -1.011773 0.866093 15 1 0 1.086337 -0.647408 1.858983 16 1 0 0.930214 -2.101186 0.899866 17 6 0 0.270487 1.702007 0.605632 18 1 0 0.671212 1.669127 1.635247 19 1 0 0.051096 2.753873 0.336036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.417975 1.398013 0.000000 4 C 2.797560 2.433529 1.411709 0.000000 5 C 2.426505 2.810335 2.435083 1.400898 0.000000 6 C 1.399441 2.425685 2.796012 2.417896 1.396737 7 H 1.088778 2.158032 3.404336 3.886051 3.410830 8 H 2.160220 1.089165 2.161845 3.422906 3.899469 9 H 3.412300 3.898295 3.423384 2.163529 1.088060 10 H 2.159441 3.411112 3.885349 3.404897 2.156000 11 S 4.904351 4.210677 3.010640 2.638452 3.684687 12 O 4.516189 3.440850 2.376566 2.871039 4.127347 13 O 6.316067 5.576067 4.290526 3.844421 4.889866 14 C 4.267476 3.761513 2.472660 1.480098 2.521213 15 H 4.868549 4.187100 2.837266 2.169871 3.301036 16 H 4.851957 4.603513 3.432212 2.180007 2.686987 17 C 3.809956 2.547090 1.503620 2.481898 3.777252 18 H 4.539930 3.323033 2.189845 2.850878 4.206390 19 H 4.089755 2.711340 2.198385 3.438216 4.613260 6 7 8 9 10 6 C 0.000000 7 H 2.159390 0.000000 8 H 3.412276 2.485916 0.000000 9 H 2.159118 4.308372 4.987387 0.000000 10 H 1.089572 2.484404 4.309289 2.484131 0.000000 11 S 4.687205 5.902174 4.862922 4.036894 5.581981 12 O 4.792546 5.412350 3.758785 4.833344 5.820580 13 O 6.024697 7.334165 6.180660 5.047068 6.887022 14 C 3.783919 5.353796 4.630875 2.758172 4.665073 15 H 4.514770 5.946755 4.936955 3.546004 5.429586 16 H 4.070754 5.920895 5.557285 2.465677 4.763820 17 C 4.286824 4.691553 2.783757 4.641964 5.373718 18 H 4.889503 5.455290 3.568747 4.951285 5.968415 19 H 4.863165 4.783233 2.496201 5.563100 5.931611 11 12 13 14 15 11 S 0.000000 12 O 1.700653 0.000000 13 O 1.456949 2.657701 0.000000 14 C 1.853634 2.696820 2.639339 0.000000 15 H 2.474996 2.966048 2.854541 1.105357 0.000000 16 H 2.451390 3.677966 2.918629 1.102378 1.748642 17 C 2.725390 1.437316 3.724653 2.770748 2.785005 18 H 3.086618 2.086688 3.744347 2.790633 2.364048 19 H 3.591173 1.998369 4.547998 3.869211 3.867791 16 17 18 19 16 H 0.000000 17 C 3.871187 0.000000 18 H 3.850082 1.105337 0.000000 19 H 4.966121 1.107807 1.802544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126150 0.7347724 0.6062550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141196359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.728406258306E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998492 0.000203404 0.001965897 2 6 0.000342519 -0.000139839 -0.000487795 3 6 0.000818144 -0.000416393 -0.002120986 4 6 0.000017314 -0.000587414 -0.001852202 5 6 -0.000618628 -0.000282608 -0.000681425 6 6 -0.001458698 0.000088334 0.001664165 7 1 -0.000121877 0.000042995 0.000355438 8 1 0.000057178 -0.000007431 -0.000055737 9 1 -0.000062277 -0.000027956 -0.000083794 10 1 -0.000188525 0.000045850 0.000293604 11 16 -0.000677099 -0.001920530 0.000149363 12 8 0.003231824 0.000540922 0.001465952 13 8 -0.000164131 0.004349088 0.002329749 14 6 -0.000420592 -0.001473248 -0.001191362 15 1 -0.000095432 -0.000210225 -0.000058117 16 1 -0.000072946 -0.000128421 -0.000164850 17 6 0.000494674 -0.000089717 -0.001294226 18 1 -0.000116915 0.000041770 -0.000069611 19 1 0.000033959 -0.000028581 -0.000164062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349088 RMS 0.001090519 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 = 0.005364103 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91580 # 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 -3.078807 0.253597 -0.495479 2 6 0 -2.123112 1.194632 -0.099616 3 6 0 -0.881925 0.763447 0.377191 4 6 0 -0.616755 -0.617329 0.504871 5 6 0 -1.596706 -1.554278 0.153078 6 6 0 -2.815025 -1.114834 -0.369963 7 1 0 -4.029214 0.587364 -0.908822 8 1 0 -2.334790 2.258950 -0.193432 9 1 0 -1.401440 -2.618961 0.263685 10 1 0 -3.562255 -1.842482 -0.685135 11 16 0 1.802673 -0.276190 -0.479867 12 8 0 1.317486 1.347704 -0.320940 13 8 0 3.181387 -0.503172 -0.066580 14 6 0 0.762763 -1.019424 0.859243 15 1 0 1.080430 -0.660446 1.855456 16 1 0 0.925700 -2.109398 0.888813 17 6 0 0.272690 1.701129 0.598792 18 1 0 0.664167 1.671368 1.632376 19 1 0 0.052954 2.752184 0.325481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418220 1.397787 0.000000 4 C 2.796589 2.432635 1.411793 0.000000 5 C 2.426038 2.810242 2.435772 1.400691 0.000000 6 C 1.399264 2.425997 2.796972 2.417692 1.396776 7 H 1.088819 2.157965 3.404447 3.885188 3.410478 8 H 2.160146 1.089212 2.161702 3.422316 3.899429 9 H 3.411961 3.898241 3.423954 2.163431 1.088077 10 H 2.159454 3.411455 3.886331 3.404862 2.156165 11 S 4.910170 4.209477 3.003742 2.634335 3.686449 12 O 4.533754 3.451106 2.380368 2.878299 4.139892 13 O 6.320339 5.569681 4.279225 3.842587 4.897270 14 C 4.267730 3.761612 2.473055 1.479977 2.520285 15 H 4.864321 4.186442 2.839644 2.169419 3.296071 16 H 4.851400 4.603135 3.432565 2.180103 2.685516 17 C 3.811208 2.546406 1.503826 2.484991 3.780341 18 H 4.532956 3.316021 2.188655 2.854849 4.207691 19 H 4.089601 2.709602 2.198124 3.440103 4.614837 6 7 8 9 10 6 C 0.000000 7 H 2.159190 0.000000 8 H 3.412361 2.485368 0.000000 9 H 2.159197 4.308189 4.987395 0.000000 10 H 1.089568 2.484399 4.309314 2.484412 0.000000 11 S 4.694522 5.911061 4.860821 4.038290 5.592662 12 O 4.810836 5.432396 3.766397 4.844458 5.841387 13 O 6.035158 7.341077 6.170382 5.058453 6.903121 14 C 3.784260 5.354519 4.631489 2.756263 4.665653 15 H 4.509271 5.941946 4.938070 3.539660 5.422761 16 H 4.070221 5.920742 5.557383 2.462929 4.763433 17 C 4.289769 4.692521 2.781679 4.645233 5.377030 18 H 4.886416 5.446152 3.559855 4.954490 5.964951 19 H 4.864440 4.782682 2.492764 5.564915 5.933131 11 12 13 14 15 11 S 0.000000 12 O 1.702262 0.000000 13 O 1.457113 2.639047 0.000000 14 C 1.851222 2.702562 2.640721 0.000000 15 H 2.474474 2.970784 2.851838 1.105539 0.000000 16 H 2.450106 3.683552 2.929311 1.102482 1.748657 17 C 2.722893 1.436111 3.709742 2.776583 2.794402 18 H 3.090429 2.084952 3.735168 2.801395 2.379159 19 H 3.589032 1.997364 4.531903 3.874758 3.878475 16 17 18 19 16 H 0.000000 17 C 3.876938 0.000000 18 H 3.862056 1.105638 0.000000 19 H 4.971318 1.108016 1.802697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206764 0.7339588 0.6050153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0927403936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733979850168E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990525 0.000252693 0.001726656 2 6 0.000188270 -0.000124103 -0.000453720 3 6 0.000555052 -0.000408723 -0.001784021 4 6 -0.000076239 -0.000548567 -0.001606342 5 6 -0.000721663 -0.000211714 -0.000540891 6 6 -0.001426028 0.000140517 0.001536633 7 1 -0.000105944 0.000045083 0.000310994 8 1 0.000048161 -0.000007193 -0.000058643 9 1 -0.000073897 -0.000021761 -0.000071164 10 1 -0.000172835 0.000049919 0.000268639 11 16 0.000390098 -0.001269543 0.000169666 12 8 0.002485870 0.000262824 0.001130072 13 8 0.000156762 0.003539576 0.002096464 14 6 -0.000360332 -0.001212934 -0.001183652 15 1 -0.000085586 -0.000179097 -0.000064347 16 1 -0.000059293 -0.000103539 -0.000161113 17 6 0.000325766 -0.000191468 -0.001110742 18 1 -0.000103093 0.000021744 -0.000066621 19 1 0.000025454 -0.000033714 -0.000137868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539576 RMS 0.000908994 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 = 0.006375564 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18465 # 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 -3.085484 0.255198 -0.484693 2 6 0 -2.122139 1.194161 -0.102358 3 6 0 -0.878788 0.760736 0.366236 4 6 0 -0.617308 -0.620723 0.494735 5 6 0 -1.601522 -1.555651 0.149978 6 6 0 -2.824513 -1.113707 -0.360088 7 1 0 -4.039872 0.591284 -0.886893 8 1 0 -2.331291 2.258876 -0.197839 9 1 0 -1.407435 -2.620760 0.258686 10 1 0 -3.577439 -1.839694 -0.665377 11 16 0 1.804488 -0.278677 -0.479469 12 8 0 1.328421 1.348555 -0.316233 13 8 0 3.183250 -0.487340 -0.056290 14 6 0 0.760499 -1.026855 0.851198 15 1 0 1.074275 -0.673686 1.850928 16 1 0 0.921388 -2.117338 0.875939 17 6 0 0.274229 1.699624 0.591940 18 1 0 0.656938 1.672602 1.629168 19 1 0 0.054405 2.749962 0.315217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418503 1.397627 0.000000 4 C 2.796141 2.432044 1.411847 0.000000 5 C 2.425722 2.810015 2.436137 1.400580 0.000000 6 C 1.399119 2.426110 2.797665 2.417748 1.396850 7 H 1.088841 2.157929 3.404629 3.884816 3.410276 8 H 2.160050 1.089256 2.161567 3.421913 3.899251 9 H 3.411686 3.898049 3.424260 2.163370 1.088092 10 H 2.159454 3.411622 3.887053 3.405014 2.156324 11 S 4.919031 4.210685 2.999260 2.632711 3.691581 12 O 4.550425 3.460628 2.383918 2.884716 4.151666 13 O 6.327078 5.565673 4.270406 3.842611 4.906921 14 C 4.268472 3.761886 2.473446 1.479988 2.520015 15 H 4.860200 4.185838 2.841889 2.168760 3.291045 16 H 4.851316 4.602841 3.432745 2.180083 2.684695 17 C 3.812240 2.545609 1.503961 2.487629 3.782934 18 H 4.525832 3.309132 2.187452 2.858317 4.208356 19 H 4.089328 2.707809 2.197833 3.441648 4.616027 6 7 8 9 10 6 C 0.000000 7 H 2.159077 0.000000 8 H 3.412317 2.484936 0.000000 9 H 2.159213 4.308051 4.987262 0.000000 10 H 1.089567 2.484465 4.309263 2.484527 0.000000 11 S 4.705228 5.922784 4.860366 4.043102 5.606824 12 O 4.828200 5.451393 3.773089 4.854987 5.861254 13 O 6.047961 7.350294 6.162135 5.071989 6.921471 14 C 3.785111 5.355641 4.632028 2.755275 4.666735 15 H 4.503638 5.937197 4.939155 3.533442 5.415700 16 H 4.070235 5.921006 5.557353 2.461271 4.763632 17 C 4.292248 4.693275 2.779434 4.648093 5.379867 18 H 4.882740 5.436895 3.551223 4.957097 5.960797 19 H 4.865403 4.782057 2.489164 5.566402 5.934374 11 12 13 14 15 11 S 0.000000 12 O 1.703282 0.000000 13 O 1.457259 2.622684 0.000000 14 C 1.849421 2.707029 2.642789 0.000000 15 H 2.473862 2.975002 2.849558 1.105733 0.000000 16 H 2.449014 3.687731 2.939721 1.102565 1.748744 17 C 2.720897 1.435043 3.696676 2.781612 2.803164 18 H 3.093656 2.083382 3.726710 2.811233 2.393411 19 H 3.587056 1.996444 4.517501 3.879458 3.888433 16 17 18 19 16 H 0.000000 17 C 3.881838 0.000000 18 H 3.873103 1.105910 0.000000 19 H 4.975608 1.108201 1.802836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297926 0.7325340 0.6034035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0495059850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738735251540E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946820 0.000276228 0.001507585 2 6 0.000055395 -0.000104534 -0.000382440 3 6 0.000350348 -0.000380016 -0.001503907 4 6 -0.000122978 -0.000494913 -0.001430869 5 6 -0.000759966 -0.000149185 -0.000415582 6 6 -0.001346612 0.000170910 0.001421681 7 1 -0.000090959 0.000044414 0.000268417 8 1 0.000036217 -0.000006738 -0.000051512 9 1 -0.000079127 -0.000015984 -0.000056250 10 1 -0.000154176 0.000052213 0.000247451 11 16 0.001157073 -0.000754850 0.000197577 12 8 0.001833310 0.000092474 0.000800672 13 8 0.000375861 0.002792472 0.001948142 14 6 -0.000296140 -0.001011578 -0.001193501 15 1 -0.000076682 -0.000159635 -0.000070961 16 1 -0.000048179 -0.000083495 -0.000162866 17 6 0.000185485 -0.000240764 -0.000948065 18 1 -0.000089127 0.000006917 -0.000061883 19 1 0.000017078 -0.000033936 -0.000113688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792472 RMS 0.000776632 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 = 0.007327398 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45347 # 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 -3.092772 0.257130 -0.473835 2 6 0 -2.121922 1.193783 -0.104885 3 6 0 -0.876517 0.757892 0.355606 4 6 0 -0.618168 -0.624161 0.484271 5 6 0 -1.607157 -1.556823 0.147273 6 6 0 -2.834722 -1.112247 -0.349593 7 1 0 -4.050815 0.595579 -0.865236 8 1 0 -2.328363 2.258916 -0.202019 9 1 0 -1.414538 -2.622389 0.254222 10 1 0 -3.593373 -1.836533 -0.644575 11 16 0 1.808421 -0.280226 -0.478960 12 8 0 1.337593 1.348761 -0.312632 13 8 0 3.186305 -0.473123 -0.045084 14 6 0 0.758352 -1.034057 0.841843 15 1 0 1.068039 -0.687429 1.845356 16 1 0 0.917308 -2.125021 0.860878 17 6 0 0.275092 1.697669 0.585180 18 1 0 0.649815 1.672857 1.625625 19 1 0 0.055364 2.747425 0.305549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418785 1.397528 0.000000 4 C 2.796124 2.431728 1.411868 0.000000 5 C 2.425541 2.809697 2.436215 1.400544 0.000000 6 C 1.399007 2.426055 2.798087 2.417989 1.396939 7 H 1.088847 2.157918 3.404844 3.884842 3.410201 8 H 2.159943 1.089294 2.161452 3.421681 3.898975 9 H 3.411476 3.897758 3.424331 2.163340 1.088105 10 H 2.159439 3.411635 3.887507 3.405288 2.156459 11 S 4.930565 4.214289 2.997180 2.633332 3.699735 12 O 4.565718 3.469211 2.387039 2.890065 4.162389 13 O 6.335922 5.564120 4.264092 3.844092 4.918199 14 C 4.269582 3.762386 2.473925 1.480094 2.520187 15 H 4.856253 4.185481 2.844224 2.167914 3.285728 16 H 4.851478 4.602616 3.432826 2.179931 2.684214 17 C 3.813027 2.544753 1.504024 2.489777 3.785015 18 H 4.518735 3.302529 2.186275 2.861251 4.208357 19 H 4.088981 2.706073 2.197532 3.442845 4.616879 6 7 8 9 10 6 C 0.000000 7 H 2.159037 0.000000 8 H 3.412172 2.484630 0.000000 9 H 2.159177 4.307953 4.987020 0.000000 10 H 1.089567 2.484575 4.309154 2.484498 0.000000 11 S 4.718874 5.936909 4.861782 4.051018 5.623958 12 O 4.844186 5.468784 3.778870 4.864728 5.879687 13 O 6.062505 7.361432 6.156317 5.086913 6.941348 14 C 3.786266 5.357044 4.632616 2.754913 4.668074 15 H 4.497757 5.932629 4.940470 3.526892 5.408231 16 H 4.070464 5.921434 5.557251 2.460267 4.764017 17 C 4.294225 4.693802 2.777168 4.650514 5.382184 18 H 4.878553 5.427783 3.543063 4.958975 5.956028 19 H 4.866094 4.781410 2.485643 5.567598 5.935376 11 12 13 14 15 11 S 0.000000 12 O 1.703803 0.000000 13 O 1.457403 2.609326 0.000000 14 C 1.848087 2.710379 2.645041 0.000000 15 H 2.473141 2.979202 2.847234 1.105937 0.000000 16 H 2.447961 3.690654 2.949217 1.102647 1.748882 17 C 2.719479 1.434124 3.685748 2.785990 2.811672 18 H 3.096155 2.082046 3.718909 2.820191 2.407102 19 H 3.585435 1.995626 4.505294 3.883480 3.898043 16 17 18 19 16 H 0.000000 17 C 3.886053 0.000000 18 H 3.883331 1.106145 0.000000 19 H 4.979164 1.108361 1.802961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396264 0.7306060 0.6014803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9869959884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.742860528629E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-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 -0.000883612 0.000277266 0.001323475 2 6 -0.000046965 -0.000085690 -0.000293503 3 6 0.000200513 -0.000338986 -0.001268479 4 6 -0.000144237 -0.000434575 -0.001289459 5 6 -0.000749435 -0.000098604 -0.000317438 6 6 -0.001237455 0.000180830 0.001308751 7 1 -0.000078501 0.000041801 0.000231372 8 1 0.000024364 -0.000005894 -0.000040053 9 1 -0.000078558 -0.000011116 -0.000043488 10 1 -0.000134386 0.000052341 0.000226927 11 16 0.001649897 -0.000364020 0.000203482 12 8 0.001310842 -0.000003858 0.000495587 13 8 0.000493702 0.002152991 0.001872496 14 6 -0.000239195 -0.000857135 -0.001202234 15 1 -0.000067990 -0.000147387 -0.000077592 16 1 -0.000039732 -0.000066724 -0.000166271 17 6 0.000084950 -0.000256500 -0.000814133 18 1 -0.000074541 -0.000003432 -0.000056225 19 1 0.000010341 -0.000031307 -0.000093216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152991 RMS 0.000684894 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 = 0.008104693 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72230 # 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 -3.100408 0.259264 -0.463014 2 6 0 -2.122440 1.193506 -0.106946 3 6 0 -0.875025 0.755066 0.345490 4 6 0 -0.619226 -0.627496 0.473608 5 6 0 -1.613274 -1.557784 0.144937 6 6 0 -2.845237 -1.110567 -0.338740 7 1 0 -4.061768 0.600028 -0.844122 8 1 0 -2.326215 2.259055 -0.205475 9 1 0 -1.422274 -2.623810 0.250306 10 1 0 -3.609471 -1.833165 -0.623257 11 16 0 1.814123 -0.280884 -0.478411 12 8 0 1.344933 1.348516 -0.310408 13 8 0 3.190166 -0.460822 -0.032770 14 6 0 0.756366 -1.041002 0.831248 15 1 0 1.061951 -0.701776 1.838774 16 1 0 0.913467 -2.132427 0.843608 17 6 0 0.275400 1.695435 0.578569 18 1 0 0.643171 1.672241 1.621735 19 1 0 0.055877 2.744763 0.296641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398576 0.000000 3 C 2.419055 1.397487 0.000000 4 C 2.796403 2.431613 1.411852 0.000000 5 C 2.425456 2.809323 2.436085 1.400568 0.000000 6 C 1.398925 2.425885 2.798302 2.418345 1.397026 7 H 1.088842 2.157925 3.405076 3.885142 3.410208 8 H 2.159830 1.089324 2.161364 3.421570 3.898633 9 H 3.411315 3.897405 3.424230 2.163335 1.088115 10 H 2.159417 3.411536 3.887751 3.405630 2.156562 11 S 4.944149 4.219993 2.997253 2.635843 3.710268 12 O 4.579390 3.476795 2.389686 2.894344 4.171919 13 O 6.346255 5.564718 4.259958 3.846513 4.930309 14 C 4.270891 3.763078 2.474522 1.480252 2.520571 15 H 4.852531 4.185483 2.846781 2.166922 3.280040 16 H 4.851663 4.602402 3.432847 2.179647 2.683798 17 C 3.813602 2.543914 1.504027 2.491462 3.786630 18 H 4.511880 3.296381 2.185161 2.863675 4.207795 19 H 4.088632 2.704504 2.197238 3.443721 4.617466 6 7 8 9 10 6 C 0.000000 7 H 2.159049 0.000000 8 H 3.411964 2.484429 0.000000 9 H 2.159098 4.307880 4.986704 0.000000 10 H 1.089565 2.484710 4.309009 2.484363 0.000000 11 S 4.734715 5.952802 4.864996 4.061355 5.643220 12 O 4.858541 5.484296 3.783837 4.873522 5.896363 13 O 6.077983 7.373890 6.152887 5.102280 6.961829 14 C 3.787513 5.358569 4.633301 2.754859 4.669437 15 H 4.491636 5.928332 4.942180 3.519776 5.400354 16 H 4.070626 5.921799 5.557088 2.459503 4.764265 17 C 4.295752 4.694145 2.775030 4.652498 5.384017 18 H 4.874061 5.419090 3.535576 4.960135 5.950868 19 H 4.866594 4.780819 2.482417 5.568542 5.936195 11 12 13 14 15 11 S 0.000000 12 O 1.703910 0.000000 13 O 1.457555 2.599167 0.000000 14 C 1.847117 2.712856 2.646984 0.000000 15 H 2.472299 2.983750 2.844299 1.106149 0.000000 16 H 2.446861 3.692543 2.957306 1.102742 1.749047 17 C 2.718587 1.433364 3.676825 2.789850 2.820178 18 H 3.097812 2.080972 3.711405 2.828316 2.420422 19 H 3.584226 1.994914 4.495337 3.886966 3.907556 16 17 18 19 16 H 0.000000 17 C 3.889717 0.000000 18 H 3.892819 1.106340 0.000000 19 H 4.982129 1.108495 1.803078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498004 0.7283279 0.5993439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9101985420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.746513915279E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811986 0.000263948 0.001177829 2 6 -0.000116856 -0.000068896 -0.000200358 3 6 0.000098384 -0.000294375 -0.001071545 4 6 -0.000150558 -0.000375189 -0.001166787 5 6 -0.000706613 -0.000061041 -0.000249487 6 6 -0.001114404 0.000176990 0.001194917 7 1 -0.000068567 0.000038186 0.000201426 8 1 0.000014339 -0.000004712 -0.000027500 9 1 -0.000073950 -0.000007380 -0.000034560 10 1 -0.000115521 0.000050376 0.000205962 11 16 0.001918808 -0.000086817 0.000186936 12 8 0.000918687 -0.000055849 0.000227666 13 8 0.000524842 0.001644908 0.001844122 14 6 -0.000192464 -0.000738762 -0.001198937 15 1 -0.000059548 -0.000138813 -0.000083403 16 1 -0.000033527 -0.000052387 -0.000168430 17 6 0.000023190 -0.000252581 -0.000710297 18 1 -0.000059883 -0.000010109 -0.000050634 19 1 0.000005625 -0.000027496 -0.000076920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918808 RMS 0.000621155 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 = 0.008694330 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99121 # 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 -3.108150 0.261491 -0.452258 2 6 0 -2.123581 1.193327 -0.108360 3 6 0 -0.874153 0.752367 0.336023 4 6 0 -0.620396 -0.630636 0.462912 5 6 0 -1.619553 -1.558556 0.142862 6 6 0 -2.855690 -1.108772 -0.327818 7 1 0 -4.072529 0.604469 -0.823595 8 1 0 -2.324885 2.259276 -0.207885 9 1 0 -1.430184 -2.625026 0.246757 10 1 0 -3.625221 -1.829729 -0.602012 11 16 0 1.821127 -0.280790 -0.477897 12 8 0 1.350587 1.347963 -0.309690 13 8 0 3.194389 -0.450389 -0.019251 14 6 0 0.754549 -1.047681 0.819619 15 1 0 1.056197 -0.716678 1.831297 16 1 0 0.909853 -2.139535 0.824406 17 6 0 0.275346 1.693065 0.572100 18 1 0 0.637330 1.670928 1.617478 19 1 0 0.056066 2.742109 0.288497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.419315 1.397494 0.000000 4 C 2.796846 2.431616 1.411804 0.000000 5 C 2.425419 2.808917 2.435835 1.400636 0.000000 6 C 1.398872 2.425655 2.798394 2.418761 1.397096 7 H 1.088831 2.157942 3.405319 3.885590 3.410251 8 H 2.159715 1.089347 2.161304 3.421526 3.898251 9 H 3.411184 3.897015 3.424022 2.163347 1.088124 10 H 2.159396 3.411375 3.887866 3.406003 2.156635 11 S 4.959083 4.227328 2.999069 2.639802 3.722406 12 O 4.591414 3.483430 2.391893 2.897680 4.180238 13 O 6.357378 5.566914 4.257449 3.849358 4.942504 14 C 4.272241 3.763893 2.475219 1.480419 2.520983 15 H 4.849043 4.185853 2.849594 2.165836 3.274020 16 H 4.851716 4.602145 3.432826 2.179247 2.683269 17 C 3.814021 2.543150 1.503993 2.492762 3.787865 18 H 4.505434 3.290782 2.184139 2.865675 4.206849 19 H 4.088330 2.703161 2.196962 3.444333 4.617860 6 7 8 9 10 6 C 0.000000 7 H 2.159095 0.000000 8 H 3.411728 2.484300 0.000000 9 H 2.158988 4.307817 4.986342 0.000000 10 H 1.089559 2.484855 4.308849 2.484168 0.000000 11 S 4.751915 5.969789 4.869729 4.073278 5.663685 12 O 4.871205 5.497915 3.788133 4.881287 5.911163 13 O 6.093614 7.387001 6.151442 5.117273 6.982067 14 C 3.788689 5.360078 4.634074 2.754859 4.670655 15 H 4.485350 5.924332 4.944317 3.512072 5.392174 16 H 4.070553 5.921959 5.556860 2.458690 4.764194 17 C 4.296921 4.694361 2.773116 4.654094 5.385447 18 H 4.869506 5.411002 3.528855 4.960717 5.945593 19 H 4.866976 4.780330 2.479606 5.569275 5.936883 11 12 13 14 15 11 S 0.000000 12 O 1.703684 0.000000 13 O 1.457726 2.591916 0.000000 14 C 1.846418 2.714721 2.648259 0.000000 15 H 2.471334 2.988852 2.840300 1.106367 0.000000 16 H 2.445679 3.693651 2.963794 1.102854 1.749219 17 C 2.718095 1.432758 3.669455 2.793312 2.828809 18 H 3.098576 2.080149 3.703703 2.835693 2.433481 19 H 3.583395 1.994306 4.487295 3.890049 3.917103 16 17 18 19 16 H 0.000000 17 C 3.892952 0.000000 18 H 3.901648 1.106498 0.000000 19 H 4.984636 1.108606 1.803188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599987 0.7258600 0.5971020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8252674767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749811914461E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-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=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738709 0.000244856 0.001065855 2 6 -0.000158605 -0.000054047 -0.000111077 3 6 0.000033498 -0.000252184 -0.000907931 4 6 -0.000147393 -0.000321515 -0.001057801 5 6 -0.000646545 -0.000034959 -0.000208812 6 6 -0.000989705 0.000166594 0.001081866 7 1 -0.000060380 0.000034350 0.000178293 8 1 0.000006717 -0.000003363 -0.000015384 9 1 -0.000067217 -0.000004726 -0.000029485 10 1 -0.000098824 0.000046903 0.000184848 11 16 0.002026701 0.000092504 0.000160343 12 8 0.000634211 -0.000085698 0.000001868 13 8 0.000493805 0.001267102 0.001835457 14 6 -0.000155452 -0.000647633 -0.001179287 15 1 -0.000051752 -0.000131751 -0.000087600 16 1 -0.000029024 -0.000040257 -0.000167932 17 6 -0.000008051 -0.000238586 -0.000632792 18 1 -0.000045995 -0.000013970 -0.000045933 19 1 0.000002719 -0.000023618 -0.000064497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026701 RMS 0.000573893 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 = 0.009181048 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26022 # 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 -3.115817 0.263751 -0.441540 2 6 0 -2.125195 1.193243 -0.109022 3 6 0 -0.873727 0.749847 0.327260 4 6 0 -0.621611 -0.633546 0.452314 5 6 0 -1.625751 -1.559168 0.140896 6 6 0 -2.865818 -1.106930 -0.317067 7 1 0 -4.082975 0.608828 -0.803546 8 1 0 -2.324293 2.259576 -0.209073 9 1 0 -1.437922 -2.626063 0.243306 10 1 0 -3.640282 -1.826304 -0.581316 11 16 0 1.828989 -0.280139 -0.477457 12 8 0 1.354795 1.347178 -0.310491 13 8 0 3.198597 -0.441524 -0.004541 14 6 0 0.752892 -1.054113 0.807212 15 1 0 1.050871 -0.732015 1.823086 16 1 0 0.906439 -2.146347 0.803693 17 6 0 0.275117 1.690654 0.565730 18 1 0 0.632505 1.669107 1.612834 19 1 0 0.056068 2.739538 0.281005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.419568 1.397538 0.000000 4 C 2.797352 2.431670 1.411729 0.000000 5 C 2.425399 2.808500 2.435534 1.400734 0.000000 6 C 1.398842 2.425407 2.798429 2.419195 1.397146 7 H 1.088817 2.157964 3.405567 3.886093 3.410298 8 H 2.159599 1.089365 2.161267 3.421507 3.897851 9 H 3.411066 3.896611 3.423761 2.163371 1.088133 10 H 2.159381 3.411189 3.887916 3.406381 2.156684 11 S 4.974758 4.235820 3.002185 2.644771 3.735439 12 O 4.601887 3.489214 2.393709 2.900227 4.187392 13 O 6.368689 5.570111 4.255970 3.852217 4.954252 14 C 4.273530 3.764768 2.475988 1.480570 2.521310 15 H 4.845758 4.186533 2.852629 2.164696 3.267760 16 H 4.851569 4.601816 3.432772 2.178754 2.682548 17 C 3.814326 2.542480 1.503938 2.493771 3.788817 18 H 4.499488 3.285748 2.183225 2.867372 4.205720 19 H 4.088086 2.702047 2.196708 3.444748 4.618118 6 7 8 9 10 6 C 0.000000 7 H 2.159157 0.000000 8 H 3.411491 2.484216 0.000000 9 H 2.158859 4.307753 4.985957 0.000000 10 H 1.089550 2.485001 4.308689 2.483950 0.000000 11 S 4.769751 5.987313 4.875646 4.086021 5.684570 12 O 4.882240 5.509774 3.791892 4.888006 5.924114 13 O 6.108811 7.400199 6.151429 5.131369 7.001467 14 C 3.789704 5.361486 4.634915 2.754757 4.671645 15 H 4.478981 5.920595 4.946819 3.503886 5.383822 16 H 4.070186 5.921863 5.556570 2.457680 4.763753 17 C 4.297823 4.694490 2.771448 4.655374 5.386563 18 H 4.865096 5.403595 3.522875 4.960923 5.940446 19 H 4.867281 4.779943 2.477228 5.569839 5.937466 11 12 13 14 15 11 S 0.000000 12 O 1.703202 0.000000 13 O 1.457916 2.587019 0.000000 14 C 1.845913 2.716200 2.648712 0.000000 15 H 2.470254 2.994589 2.835019 1.106589 0.000000 16 H 2.444418 3.694204 2.968779 1.102980 1.749388 17 C 2.717863 1.432286 3.663076 2.796485 2.837616 18 H 3.098459 2.079548 3.695334 2.842437 2.446349 19 H 3.582870 1.993797 4.480645 3.892845 3.926745 16 17 18 19 16 H 0.000000 17 C 3.895866 0.000000 18 H 3.909915 1.106624 0.000000 19 H 4.986803 1.108696 1.803294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700145 0.7233346 0.5948458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7378621198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752832486910E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667750 0.000225729 0.000979492 2 6 -0.000179195 -0.000040692 -0.000029709 3 6 -0.000005301 -0.000215192 -0.000771974 4 6 -0.000138387 -0.000275443 -0.000960747 5 6 -0.000580563 -0.000017438 -0.000189494 6 6 -0.000871208 0.000154748 0.000972374 7 1 -0.000053244 0.000030787 0.000160680 8 1 0.000001362 -0.000002031 -0.000004325 9 1 -0.000059834 -0.000002922 -0.000027507 10 1 -0.000084597 0.000042708 0.000164317 11 16 0.002031395 0.000194249 0.000135796 12 8 0.000428842 -0.000107012 -0.000183436 13 8 0.000426710 0.001001337 0.001826165 14 6 -0.000126535 -0.000576689 -0.001143907 15 1 -0.000044951 -0.000125181 -0.000089857 16 1 -0.000025745 -0.000030265 -0.000164634 17 6 -0.000018741 -0.000220642 -0.000575534 18 1 -0.000033463 -0.000015826 -0.000042433 19 1 0.000001204 -0.000020225 -0.000055266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031395 RMS 0.000535622 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 = 0.009660876 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52930 # 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 -3.123293 0.266022 -0.430814 2 6 0 -2.127140 1.193256 -0.108884 3 6 0 -0.873596 0.747521 0.319205 4 6 0 -0.622820 -0.636231 0.441890 5 6 0 -1.631715 -1.559652 0.138889 6 6 0 -2.875473 -1.105070 -0.306659 7 1 0 -4.093044 0.613097 -0.783818 8 1 0 -2.324311 2.259958 -0.208958 9 1 0 -1.445283 -2.626954 0.239686 10 1 0 -3.654479 -1.822917 -0.561496 11 16 0 1.837360 -0.279128 -0.477090 12 8 0 1.357794 1.346177 -0.312753 13 8 0 3.202534 -0.433825 0.011264 14 6 0 0.751375 -1.060335 0.794278 15 1 0 1.045986 -0.747664 1.814318 16 1 0 0.903184 -2.152885 0.781905 17 6 0 0.274862 1.688258 0.559401 18 1 0 0.628801 1.666949 1.607785 19 1 0 0.055999 2.737074 0.274008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398472 0.000000 3 C 2.419815 1.397609 0.000000 4 C 2.797863 2.431738 1.411634 0.000000 5 C 2.425376 2.808084 2.435222 1.400852 0.000000 6 C 1.398829 2.425164 2.798448 2.419625 1.397173 7 H 1.088802 2.157985 3.405815 3.886597 3.410332 8 H 2.159485 1.089378 2.161248 3.421489 3.897449 9 H 3.410952 3.896208 3.423482 2.163403 1.088141 10 H 2.159376 3.411000 3.887942 3.406753 2.156715 11 S 4.990731 4.245085 3.006223 2.650383 3.748820 12 O 4.610945 3.494240 2.395175 2.902113 4.193446 13 O 6.379757 5.573800 4.255026 3.854833 4.965253 14 C 4.274707 3.765663 2.476806 1.480693 2.521501 15 H 4.842629 4.187434 2.855825 2.163536 3.261360 16 H 4.851217 4.601415 3.432695 2.178196 2.681624 17 C 3.814543 2.541898 1.503874 2.494572 3.789563 18 H 4.494072 3.281241 2.182426 2.868885 4.204586 19 H 4.087881 2.701125 2.196477 3.445020 4.618278 6 7 8 9 10 6 C 0.000000 7 H 2.159226 0.000000 8 H 3.411267 2.484156 0.000000 9 H 2.158719 4.307682 4.985567 0.000000 10 H 1.089539 2.485142 4.308538 2.483730 0.000000 11 S 4.787695 6.004984 4.882454 4.098999 5.705322 12 O 4.891748 5.520049 3.795217 4.893690 5.935311 13 O 6.123220 7.413074 6.152315 5.144336 7.019705 14 C 3.790526 5.362756 4.635803 2.754482 4.672387 15 H 4.472597 5.917061 4.949579 3.495371 5.375410 16 H 4.069538 5.921523 5.556232 2.456428 4.762971 17 C 4.298530 4.694552 2.770003 4.656412 5.387438 18 H 4.860980 5.396868 3.517539 4.960960 5.935607 19 H 4.867523 4.779627 2.475231 5.570262 5.937949 11 12 13 14 15 11 S 0.000000 12 O 1.702529 0.000000 13 O 1.458123 2.583884 0.000000 14 C 1.845541 2.717454 2.648359 0.000000 15 H 2.469079 3.000970 2.828462 1.106815 0.000000 16 H 2.443095 3.694371 2.972552 1.103116 1.749547 17 C 2.717779 1.431927 3.657178 2.799463 2.846606 18 H 3.097505 2.079133 3.685951 2.848665 2.459076 19 H 3.582579 1.993378 4.474854 3.895451 3.936500 16 17 18 19 16 H 0.000000 17 C 3.898547 0.000000 18 H 3.917715 1.106722 0.000000 19 H 4.988725 1.108768 1.803394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797389 0.7208424 0.5926398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6522242370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755626292650E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-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=9.17D-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=5.60D-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 -0.000601334 0.000209180 0.000911012 2 6 -0.000185405 -0.000028527 0.000042194 3 6 -0.000027230 -0.000183983 -0.000658179 4 6 -0.000126331 -0.000236892 -0.000874370 5 6 -0.000515818 -0.000005663 -0.000185014 6 6 -0.000762948 0.000144108 0.000868620 7 1 -0.000046780 0.000027695 0.000147108 8 1 -0.000002148 -0.000000833 0.000005478 9 1 -0.000052705 -0.000001675 -0.000027676 10 1 -0.000072649 0.000038417 0.000144961 11 16 0.001976158 0.000239329 0.000119741 12 8 0.000278402 -0.000126584 -0.000333084 13 8 0.000344421 0.000823027 0.001805708 14 6 -0.000103961 -0.000520452 -0.001096115 15 1 -0.000039269 -0.000118745 -0.000090315 16 1 -0.000023311 -0.000022228 -0.000159049 17 6 -0.000017226 -0.000202331 -0.000532507 18 1 -0.000022519 -0.000016376 -0.000040046 19 1 0.000000652 -0.000017467 -0.000048469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976158 RMS 0.000502472 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 = 0.010193434 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79844 # 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 -3.130509 0.268310 -0.420042 2 6 0 -2.129299 1.193369 -0.107934 3 6 0 -0.873649 0.745379 0.311836 4 6 0 -0.623990 -0.638713 0.431683 5 6 0 -1.637364 -1.560029 0.136718 6 6 0 -2.884585 -1.103198 -0.296706 7 1 0 -4.102709 0.617301 -0.764268 8 1 0 -2.324806 2.260434 -0.207517 9 1 0 -1.452169 -2.627727 0.235673 10 1 0 -3.667748 -1.819568 -0.542752 11 16 0 1.845995 -0.277932 -0.476772 12 8 0 1.359780 1.344941 -0.316392 13 8 0 3.206053 -0.426889 0.028019 14 6 0 0.749975 -1.066387 0.781031 15 1 0 1.041502 -0.763517 1.805155 16 1 0 0.900048 -2.159177 0.759421 17 6 0 0.274682 1.685901 0.553064 18 1 0 0.626248 1.664587 1.602325 19 1 0 0.055946 2.734717 0.267355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398417 0.000000 3 C 2.420053 1.397697 0.000000 4 C 2.798350 2.431803 1.411525 0.000000 5 C 2.425343 2.807679 2.434920 1.400984 0.000000 6 C 1.398829 2.424936 2.798468 2.420038 1.397180 7 H 1.088788 2.158003 3.406058 3.887076 3.410348 8 H 2.159371 1.089388 2.161244 3.421462 3.897052 9 H 3.410838 3.895812 3.423204 2.163441 1.088149 10 H 2.159379 3.410819 3.887964 3.407111 2.156733 11 S 5.006715 4.254848 3.010902 2.656366 3.762171 12 O 4.618720 3.498586 2.396321 2.903420 4.198457 13 O 6.390311 5.577607 4.254261 3.857077 4.975390 14 C 4.275763 3.766560 2.477659 1.480787 2.521549 15 H 4.839612 4.188471 2.859121 2.162374 3.254909 16 H 4.850692 4.600958 3.432605 2.177594 2.680522 17 C 3.814686 2.541384 1.503808 2.495230 3.790162 18 H 4.489185 3.277205 2.181742 2.870312 4.203581 19 H 4.087686 2.700350 2.196268 3.445192 4.618356 6 7 8 9 10 6 C 0.000000 7 H 2.159296 0.000000 8 H 3.411060 2.484109 0.000000 9 H 2.158572 4.307604 4.985181 0.000000 10 H 1.089527 2.485275 4.308398 2.483518 0.000000 11 S 4.805400 6.022556 4.889926 4.111812 5.725588 12 O 4.899838 5.528910 3.798178 4.898360 5.944863 13 O 6.136669 7.425366 6.153664 5.156145 7.036652 14 C 3.791161 5.363888 4.636727 2.754022 4.672896 15 H 4.466247 5.913670 4.952489 3.486681 5.367024 16 H 4.068654 5.920983 5.555863 2.454949 4.761906 17 C 4.299087 4.694553 2.768738 4.657267 5.388124 18 H 4.857252 5.390789 3.512731 4.960999 5.931197 19 H 4.867698 4.779342 2.473546 5.570567 5.938324 11 12 13 14 15 11 S 0.000000 12 O 1.701718 0.000000 13 O 1.458342 2.582000 0.000000 14 C 1.845261 2.718584 2.647320 0.000000 15 H 2.467831 3.007965 2.820782 1.107045 0.000000 16 H 2.441735 3.694262 2.975471 1.103259 1.749696 17 C 2.717761 1.431658 3.651368 2.802313 2.855764 18 H 3.095773 2.078874 3.675338 2.854479 2.471693 19 H 3.582465 1.993043 4.469475 3.897939 3.946364 16 17 18 19 16 H 0.000000 17 C 3.901063 0.000000 18 H 3.925128 1.106798 0.000000 19 H 4.990475 1.108824 1.803487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891268 0.7184376 0.5905241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710966400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758227460923E-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 -0.000540440 0.000195746 0.000854506 2 6 -0.000182532 -0.000017434 0.000104387 3 6 -0.000038775 -0.000158136 -0.000562007 4 6 -0.000113142 -0.000204864 -0.000797400 5 6 -0.000456098 0.000002460 -0.000189661 6 6 -0.000666402 0.000135532 0.000771996 7 1 -0.000040851 0.000025083 0.000136325 8 1 -0.000004264 0.000000161 0.000014000 9 1 -0.000046266 -0.000000749 -0.000029136 10 1 -0.000062653 0.000034389 0.000127110 11 16 0.001889443 0.000246258 0.000113443 12 8 0.000165704 -0.000146869 -0.000452452 13 8 0.000260242 0.000708421 0.001771102 14 6 -0.000086203 -0.000474864 -0.001040060 15 1 -0.000034652 -0.000112373 -0.000089336 16 1 -0.000021447 -0.000015857 -0.000151892 17 6 -0.000009220 -0.000185454 -0.000498986 18 1 -0.000013163 -0.000016140 -0.000038519 19 1 0.000000721 -0.000015309 -0.000043420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889443 RMS 0.000472716 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 = 0.010793573 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06761 # 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 -3.137432 0.270629 -0.409199 2 6 0 -2.131584 1.193587 -0.106184 3 6 0 -0.873809 0.743402 0.305122 4 6 0 -0.625102 -0.641020 0.421714 5 6 0 -1.642665 -1.560316 0.134295 6 6 0 -2.893133 -1.101307 -0.287279 7 1 0 -4.111962 0.621477 -0.744798 8 1 0 -2.325658 2.261014 -0.204765 9 1 0 -1.458551 -2.628405 0.231110 10 1 0 -3.680090 -1.816241 -0.525201 11 16 0 1.854732 -0.276686 -0.476466 12 8 0 1.360904 1.343440 -0.321309 13 8 0 3.209081 -0.420378 0.045562 14 6 0 0.748674 -1.072304 0.767643 15 1 0 1.037360 -0.779484 1.795737 16 1 0 0.896995 -2.165252 0.736549 17 6 0 0.274641 1.683589 0.546683 18 1 0 0.624831 1.662117 1.596459 19 1 0 0.055973 2.732451 0.260924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398356 0.000000 3 C 2.420281 1.397797 0.000000 4 C 2.798807 2.431860 1.411408 0.000000 5 C 2.425299 2.807286 2.434633 1.401124 0.000000 6 C 1.398840 2.424724 2.798492 2.420433 1.397170 7 H 1.088774 2.158016 3.406293 3.887524 3.410346 8 H 2.159260 1.089396 2.161249 3.421427 3.896666 9 H 3.410724 3.895428 3.422935 2.163484 1.088156 10 H 2.159389 3.410647 3.887985 3.407454 2.156742 11 S 5.022527 4.264918 3.016023 2.662526 3.775251 12 O 4.625329 3.502314 2.397165 2.904201 4.202475 13 O 6.400197 5.581273 4.253439 3.858903 4.984654 14 C 4.276710 3.767456 2.478541 1.480856 2.521465 15 H 4.836669 4.189572 2.862461 2.161224 3.248480 16 H 4.850037 4.600466 3.432513 2.176967 2.679278 17 C 3.814762 2.540916 1.503742 2.495789 3.790653 18 H 4.484811 3.273582 2.181172 2.871724 4.202801 19 H 4.087477 2.699681 2.196079 3.445290 4.618361 6 7 8 9 10 6 C 0.000000 7 H 2.159364 0.000000 8 H 3.410870 2.484069 0.000000 9 H 2.158421 4.307519 4.984805 0.000000 10 H 1.089514 2.485399 4.308268 2.483315 0.000000 11 S 4.822656 6.039879 4.897898 4.124208 5.745160 12 O 4.906605 5.536500 3.800823 4.902045 5.952880 13 O 6.149102 7.436922 6.155149 5.166875 7.052297 14 C 3.791630 5.364901 4.637683 2.753390 4.673205 15 H 4.459966 5.910374 4.955454 3.477950 5.358727 16 H 4.067588 5.920296 5.555483 2.453278 4.760623 17 C 4.299526 4.694495 2.767606 4.657986 5.388659 18 H 4.853972 5.385315 3.508343 4.961173 5.927290 19 H 4.867797 4.779055 2.472101 5.570767 5.938582 11 12 13 14 15 11 S 0.000000 12 O 1.700808 0.000000 13 O 1.458569 2.580971 0.000000 14 C 1.845042 2.719644 2.645754 0.000000 15 H 2.466538 3.015522 2.812195 1.107275 0.000000 16 H 2.440358 3.693941 2.977884 1.103404 1.749838 17 C 2.717757 1.431461 3.645373 2.805081 2.865067 18 H 3.093321 2.078748 3.663389 2.859953 2.484212 19 H 3.582483 1.992784 4.464169 3.900354 3.956319 16 17 18 19 16 H 0.000000 17 C 3.903454 0.000000 18 H 3.932209 1.106853 0.000000 19 H 4.992097 1.108866 1.803571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981670 0.7161486 0.5885212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960514540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.760660759583E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485319 0.000184863 0.000805907 2 6 -0.000174138 -0.000007464 0.000157198 3 6 -0.000044040 -0.000136809 -0.000480062 4 6 -0.000100067 -0.000178241 -0.000728665 5 6 -0.000402823 0.000008252 -0.000198956 6 6 -0.000581586 0.000129039 0.000683219 7 1 -0.000035407 0.000022866 0.000127419 8 1 -0.000005373 0.000000930 0.000021295 9 1 -0.000040678 0.000000032 -0.000031202 10 1 -0.000054302 0.000030766 0.000110902 11 16 0.001788334 0.000229711 0.000115152 12 8 0.000079622 -0.000167981 -0.000546125 13 8 0.000181077 0.000637827 0.001723655 14 6 -0.000072006 -0.000437028 -0.000979673 15 1 -0.000030929 -0.000106122 -0.000087311 16 1 -0.000019964 -0.000010845 -0.000143841 17 6 0.000001730 -0.000170662 -0.000471699 18 1 -0.000005284 -0.000015479 -0.000037613 19 1 0.000001155 -0.000013656 -0.000039601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788334 RMS 0.000445616 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 = 0.011442884 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33679 # 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 -3.144044 0.272994 -0.398280 2 6 0 -2.133928 1.193909 -0.103663 3 6 0 -0.874022 0.741570 0.299029 4 6 0 -0.626146 -0.643177 0.411995 5 6 0 -1.647613 -1.560523 0.131564 6 6 0 -2.901123 -1.099387 -0.278418 7 1 0 -4.120801 0.625657 -0.725349 8 1 0 -2.326766 2.261704 -0.200744 9 1 0 -1.464442 -2.629002 0.225902 10 1 0 -3.691541 -1.812921 -0.508898 11 16 0 1.863465 -0.275488 -0.476140 12 8 0 1.361284 1.341643 -0.327401 13 8 0 3.211591 -0.414027 0.063733 14 6 0 0.747456 -1.078115 0.754247 15 1 0 1.033503 -0.795495 1.786175 16 1 0 0.893997 -2.171133 0.713527 17 6 0 0.274774 1.681321 0.540239 18 1 0 0.624505 1.659604 1.590203 19 1 0 0.056121 2.730257 0.254622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398291 0.000000 3 C 2.420497 1.397904 0.000000 4 C 2.799237 2.431912 1.411286 0.000000 5 C 2.425247 2.806908 2.434362 1.401271 0.000000 6 C 1.398859 2.424528 2.798519 2.420810 1.397147 7 H 1.088761 2.158025 3.406518 3.887944 3.410329 8 H 2.159150 1.089402 2.161261 3.421388 3.896292 9 H 3.410609 3.895059 3.422675 2.163533 1.088164 10 H 2.159405 3.410484 3.888005 3.407784 2.156742 11 S 5.038059 4.275163 3.021444 2.668734 3.787913 12 O 4.630876 3.505480 2.397726 2.904495 4.205553 13 O 6.409332 5.584626 4.252410 3.860313 4.993086 14 C 4.277568 3.768352 2.479449 1.480908 2.521271 15 H 4.833778 4.190685 2.865802 2.160094 3.242127 16 H 4.849293 4.599961 3.432424 2.176328 2.677930 17 C 3.814776 2.540477 1.503677 2.496276 3.791060 18 H 4.480928 3.270322 2.180711 2.873170 4.202305 19 H 4.087233 2.699082 2.195908 3.445331 4.618294 6 7 8 9 10 6 C 0.000000 7 H 2.159430 0.000000 8 H 3.410696 2.484033 0.000000 9 H 2.158267 4.307428 4.984440 0.000000 10 H 1.089501 2.485514 4.308148 2.483121 0.000000 11 S 4.839339 6.056864 4.906243 4.136044 5.763927 12 O 4.912142 5.542946 3.803191 4.904783 5.959467 13 O 6.160524 7.447655 6.156531 5.176649 7.066685 14 C 3.791963 5.365816 4.638668 2.752616 4.673347 15 H 4.453783 5.907138 4.958399 3.469283 5.350566 16 H 4.066391 5.919510 5.555110 2.451460 4.759180 17 C 4.299867 4.694382 2.766570 4.658601 5.389069 18 H 4.851169 5.380406 3.504286 4.961569 5.923927 19 H 4.867812 4.778740 2.470840 5.570870 5.938720 11 12 13 14 15 11 S 0.000000 12 O 1.699830 0.000000 13 O 1.458801 2.580504 0.000000 14 C 1.844868 2.720657 2.643819 0.000000 15 H 2.465221 3.023575 2.802925 1.107507 0.000000 16 H 2.438984 3.693437 2.980082 1.103549 1.749975 17 C 2.717732 1.431322 3.639015 2.807795 2.874481 18 H 3.090206 2.078736 3.650077 2.865143 2.496638 19 H 3.582597 1.992598 4.458693 3.902725 3.966341 16 17 18 19 16 H 0.000000 17 C 3.905747 0.000000 18 H 3.939002 1.106891 0.000000 19 H 4.993621 1.108897 1.803645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068619 0.7139883 0.5866427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278709393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762945526384E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-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 -0.000435688 0.000175752 0.000762642 2 6 -0.000162574 0.000001272 0.000201131 3 6 -0.000045458 -0.000119228 -0.000409941 4 6 -0.000087727 -0.000155971 -0.000667146 5 6 -0.000356238 0.000012513 -0.000209753 6 6 -0.000507756 0.000124165 0.000602693 7 1 -0.000030441 0.000020947 0.000119773 8 1 -0.000005765 0.000001450 0.000027414 9 1 -0.000035926 0.000000754 -0.000033402 10 1 -0.000047315 0.000027591 0.000096374 11 16 0.001682634 0.000200614 0.000122238 12 8 0.000013138 -0.000189027 -0.000617775 13 8 0.000109604 0.000596085 0.001666247 14 6 -0.000060455 -0.000404960 -0.000918136 15 1 -0.000027919 -0.000100064 -0.000084604 16 1 -0.000018729 -0.000006905 -0.000135436 17 6 0.000013582 -0.000157984 -0.000448546 18 1 0.000001246 -0.000014604 -0.000037135 19 1 0.000001788 -0.000012401 -0.000036640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682634 RMS 0.000420814 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 = 0.012122342 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60599 # 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 -3.150337 0.275413 -0.387292 2 6 0 -2.136281 1.194334 -0.100412 3 6 0 -0.874251 0.739863 0.293520 4 6 0 -0.627115 -0.645207 0.402530 5 6 0 -1.652220 -1.560657 0.128501 6 6 0 -2.908579 -1.097431 -0.270138 7 1 0 -4.129228 0.629861 -0.705901 8 1 0 -2.328048 2.262504 -0.195517 9 1 0 -1.469874 -2.629531 0.220010 10 1 0 -3.702151 -1.809596 -0.493854 11 16 0 1.872122 -0.274400 -0.475768 12 8 0 1.361020 1.339530 -0.334553 13 8 0 3.213575 -0.407646 0.082387 14 6 0 0.746310 -1.083839 0.740938 15 1 0 1.029880 -0.811497 1.776554 16 1 0 0.891037 -2.176838 0.690524 17 6 0 0.275100 1.679090 0.533723 18 1 0 0.625207 1.657098 1.583579 19 1 0 0.056416 2.728116 0.248381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398223 0.000000 3 C 2.420700 1.398015 0.000000 4 C 2.799645 2.431963 1.411163 0.000000 5 C 2.425190 2.806544 2.434103 1.401421 0.000000 6 C 1.398883 2.424343 2.798545 2.421171 1.397115 7 H 1.088748 2.158028 3.406731 3.888344 3.410303 8 H 2.159044 1.089406 2.161276 3.421347 3.895932 9 H 3.410494 3.894703 3.422424 2.163584 1.088171 10 H 2.159425 3.410329 3.888022 3.408101 2.156737 11 S 5.053239 4.285484 3.027062 2.674900 3.800077 12 O 4.635458 3.508136 2.398023 2.904333 4.207745 13 O 6.417675 5.587550 4.251080 3.861325 5.000753 14 C 4.278356 3.769254 2.480381 1.480950 2.520988 15 H 4.830923 4.191770 2.869116 2.158988 3.235889 16 H 4.848497 4.599460 3.432346 2.175688 2.676510 17 C 3.814735 2.540054 1.503613 2.496710 3.791402 18 H 4.477512 3.267383 2.180354 2.874681 4.202126 19 H 4.086943 2.698530 2.195752 3.445328 4.618158 6 7 8 9 10 6 C 0.000000 7 H 2.159494 0.000000 8 H 3.410535 2.484002 0.000000 9 H 2.158112 4.307332 4.984087 0.000000 10 H 1.089488 2.485621 4.308035 2.482933 0.000000 11 S 4.855386 6.073455 4.914860 4.147250 5.781840 12 O 4.916544 5.548365 3.805316 4.906622 5.964735 13 O 6.170969 7.457519 6.157639 5.185596 7.079886 14 C 3.792186 5.366655 4.639680 2.751727 4.673354 15 H 4.447715 5.903939 4.961273 3.460758 5.342572 16 H 4.065105 5.918668 5.554757 2.449534 4.757625 17 C 4.300125 4.694216 2.765600 4.659137 5.389376 18 H 4.848849 5.376020 3.500488 4.962244 5.921125 19 H 4.867738 4.778383 2.469718 5.570884 5.938735 11 12 13 14 15 11 S 0.000000 12 O 1.698805 0.000000 13 O 1.459036 2.580392 0.000000 14 C 1.844726 2.721629 2.641652 0.000000 15 H 2.463899 3.032053 2.793174 1.107737 0.000000 16 H 2.437628 3.692764 2.982290 1.103691 1.750112 17 C 2.717660 1.431232 3.632190 2.810472 2.883981 18 H 3.086485 2.078822 3.635436 2.870094 2.508976 19 H 3.582776 1.992479 4.452888 3.905069 3.976406 16 17 18 19 16 H 0.000000 17 C 3.907959 0.000000 18 H 3.945538 1.106913 0.000000 19 H 4.995063 1.108918 1.803707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152178 0.7119603 0.5848929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668351221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.765097537116E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391085 0.000167674 0.000723124 2 6 -0.000149302 0.000008648 0.000236718 3 6 -0.000044456 -0.000104713 -0.000349945 4 6 -0.000076437 -0.000137236 -0.000611979 5 6 -0.000315926 0.000015712 -0.000219971 6 6 -0.000443846 0.000120394 0.000530522 7 1 -0.000025940 0.000019238 0.000112998 8 1 -0.000005654 0.000001723 0.000032424 9 1 -0.000031930 0.000001466 -0.000035425 10 1 -0.000041451 0.000024850 0.000083505 11 16 0.001577706 0.000166492 0.000132256 12 8 -0.000038144 -0.000208852 -0.000670243 13 8 0.000046215 0.000572186 0.001601870 14 6 -0.000050860 -0.000377299 -0.000857797 15 1 -0.000025452 -0.000094274 -0.000081504 16 1 -0.000017656 -0.000003792 -0.000127075 17 6 0.000025164 -0.000147139 -0.000428241 18 1 0.000006555 -0.000013634 -0.000036941 19 1 0.000002500 -0.000011445 -0.000034296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601870 RMS 0.000398044 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 = 0.012815045 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87520 # 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 -3.156313 0.277887 -0.376246 2 6 0 -2.138602 1.194853 -0.096487 3 6 0 -0.874472 0.738264 0.288555 4 6 0 -0.628008 -0.647129 0.393319 5 6 0 -1.656508 -1.560724 0.125105 6 6 0 -2.915531 -1.095438 -0.262432 7 1 0 -4.137248 0.634099 -0.686451 8 1 0 -2.329432 2.263407 -0.189171 9 1 0 -1.474892 -2.629997 0.213439 10 1 0 -3.711983 -1.806259 -0.480039 11 16 0 1.880658 -0.273461 -0.475331 12 8 0 1.360202 1.337093 -0.342648 13 8 0 3.215039 -0.401108 0.101394 14 6 0 0.745227 -1.089492 0.727779 15 1 0 1.026451 -0.827454 1.766933 16 1 0 0.888103 -2.182382 0.667657 17 6 0 0.275626 1.676892 0.527131 18 1 0 0.626853 1.654633 1.576616 19 1 0 0.056873 2.726014 0.242149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 C 2.420890 1.398126 0.000000 4 C 2.800037 2.432016 1.411040 0.000000 5 C 2.425131 2.806194 2.433854 1.401573 0.000000 6 C 1.398910 2.424168 2.798567 2.421519 1.397074 7 H 1.088736 2.158028 3.406933 3.888728 3.410269 8 H 2.158939 1.089410 2.161295 3.421309 3.895584 9 H 3.410380 3.894360 3.422182 2.163639 1.088178 10 H 2.159446 3.410178 3.888034 3.408407 2.156725 11 S 5.068025 4.295803 3.032795 2.680967 3.811708 12 O 4.639176 3.510336 2.398078 2.903750 4.209118 13 O 6.425208 5.589967 4.249388 3.861963 5.007719 14 C 4.279090 3.770162 2.481337 1.480988 2.520637 15 H 4.828095 4.192805 2.872382 2.157908 3.229791 16 H 4.847676 4.598976 3.432283 2.175054 2.675046 17 C 3.814644 2.539637 1.503550 2.497104 3.791691 18 H 4.474532 3.264722 2.180093 2.876278 4.202278 19 H 4.086600 2.698006 2.195610 3.445287 4.617954 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.410384 2.483974 0.000000 9 H 2.157955 4.307233 4.983747 0.000000 10 H 1.089475 2.485720 4.307927 2.482747 0.000000 11 S 4.870771 6.089616 4.923662 4.157810 5.798891 12 O 4.919912 5.552869 3.807232 4.907626 5.968802 13 O 6.180482 7.466490 6.158347 5.193838 7.091978 14 C 3.792323 5.367436 4.640718 2.750751 4.673255 15 H 4.441774 5.900763 4.964042 3.452422 5.334763 16 H 4.063761 5.917797 5.554434 2.447533 4.755993 17 C 4.300314 4.694001 2.764673 4.659614 5.389597 18 H 4.847006 5.372114 3.496889 4.963228 5.918877 19 H 4.867574 4.777976 2.468703 5.570815 5.938630 11 12 13 14 15 11 S 0.000000 12 O 1.697752 0.000000 13 O 1.459273 2.580492 0.000000 14 C 1.844609 2.722558 2.639356 0.000000 15 H 2.462585 3.040885 2.783112 1.107967 0.000000 16 H 2.436302 3.691924 2.984664 1.103829 1.750251 17 C 2.717523 1.431183 3.624843 2.813123 2.893543 18 H 3.082216 2.078992 3.619539 2.874849 2.521240 19 H 3.582990 1.992424 4.446652 3.907397 3.986499 16 17 18 19 16 H 0.000000 17 C 3.910099 0.000000 18 H 3.951853 1.106921 0.000000 19 H 4.996434 1.108929 1.803756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232411 0.7100635 0.5832719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129080418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767129779252E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=4.77D-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 -0.000351014 0.000160053 0.000686361 2 6 -0.000135227 0.000014575 0.000264542 3 6 -0.000041889 -0.000092659 -0.000298809 4 6 -0.000066283 -0.000121427 -0.000562525 5 6 -0.000281199 0.000018123 -0.000228324 6 6 -0.000388722 0.000117287 0.000466597 7 1 -0.000021873 0.000017670 0.000106842 8 1 -0.000005199 0.000001769 0.000036380 9 1 -0.000028588 0.000002181 -0.000037076 10 1 -0.000036505 0.000022511 0.000072233 11 16 0.001476139 0.000132203 0.000143228 12 8 -0.000077055 -0.000226427 -0.000705831 13 8 -0.000009438 0.000558430 0.001533067 14 6 -0.000042787 -0.000353095 -0.000800130 15 1 -0.000023399 -0.000088818 -0.000078243 16 1 -0.000016688 -0.000001295 -0.000119017 17 6 0.000035758 -0.000137745 -0.000409968 18 1 0.000010761 -0.000012623 -0.000036913 19 1 0.000003210 -0.000010713 -0.000032413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533067 RMS 0.000377015 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 = 0.013515861 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14442 # 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 -3.161976 0.280414 -0.365159 2 6 0 -2.140862 1.195456 -0.091948 3 6 0 -0.874661 0.736755 0.284085 4 6 0 -0.628826 -0.648959 0.384355 5 6 0 -1.660504 -1.560732 0.121391 6 6 0 -2.922017 -1.093405 -0.255277 7 1 0 -4.144867 0.638372 -0.667006 8 1 0 -2.330862 2.264402 -0.181803 9 1 0 -1.479543 -2.630406 0.206224 10 1 0 -3.721107 -1.802907 -0.467391 11 16 0 1.889042 -0.272683 -0.474820 12 8 0 1.358915 1.334337 -0.351560 13 8 0 3.215991 -0.394338 0.120646 14 6 0 0.744202 -1.095088 0.714807 15 1 0 1.023182 -0.843347 1.757348 16 1 0 0.885190 -2.187780 0.644990 17 6 0 0.276346 1.674723 0.520462 18 1 0 0.629348 1.652240 1.569343 19 1 0 0.057495 2.723937 0.235881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398078 0.000000 3 C 2.421068 1.398238 0.000000 4 C 2.800420 2.432074 1.410919 0.000000 5 C 2.425071 2.805856 2.433611 1.401727 0.000000 6 C 1.398940 2.423998 2.798582 2.421856 1.397028 7 H 1.088724 2.158025 3.407124 3.889103 3.410233 8 H 2.158837 1.089413 2.161314 3.421277 3.895248 9 H 3.410269 3.894030 3.421946 2.163696 1.088185 10 H 2.159469 3.410032 3.888040 3.408705 2.156710 11 S 5.082393 4.306059 3.038578 2.686898 3.822801 12 O 4.642132 3.512139 2.397918 2.902783 4.209750 13 O 6.431932 5.591825 4.247295 3.862252 5.014048 14 C 4.279784 3.771079 2.482315 1.481025 2.520233 15 H 4.825290 4.193780 2.875593 2.156856 3.223843 16 H 4.846848 4.598517 3.432235 2.174430 2.673556 17 C 3.814509 2.539219 1.503488 2.497470 3.791940 18 H 4.471951 3.262300 2.179919 2.877971 4.202758 19 H 4.086201 2.697498 2.195479 3.445215 4.617685 6 7 8 9 10 6 C 0.000000 7 H 2.159614 0.000000 8 H 3.410240 2.483950 0.000000 9 H 2.157796 4.307132 4.983418 0.000000 10 H 1.089463 2.485812 4.307824 2.482563 0.000000 11 S 4.885496 6.105326 4.932570 4.167738 5.815102 12 O 4.922355 5.556571 3.808975 4.907867 5.971795 13 O 6.189115 7.474564 6.158567 5.201477 7.103040 14 C 3.792390 5.368173 4.641778 2.749709 4.673070 15 H 4.435965 5.897602 4.966692 3.444299 5.327147 16 H 4.062384 5.916920 5.554143 2.445485 4.754313 17 C 4.300445 4.693743 2.763771 4.660045 5.389749 18 H 4.845617 5.368642 3.493437 4.964531 5.917161 19 H 4.867322 4.777513 2.467768 5.570669 5.938412 11 12 13 14 15 11 S 0.000000 12 O 1.696686 0.000000 13 O 1.459511 2.580703 0.000000 14 C 1.844511 2.723439 2.637010 0.000000 15 H 2.461289 3.050003 2.772870 1.108194 0.000000 16 H 2.435013 3.690913 2.987307 1.103960 1.750395 17 C 2.717308 1.431168 3.616957 2.815761 2.903158 18 H 3.077460 2.079231 3.602488 2.879450 2.533457 19 H 3.583209 1.992428 4.439934 3.909717 3.996614 16 17 18 19 16 H 0.000000 17 C 3.912176 0.000000 18 H 3.957984 1.106918 0.000000 19 H 4.997741 1.108933 1.803794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309376 0.7082935 0.5817764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658398075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.769052757170E-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 -0.000314977 0.000152540 0.000651714 2 6 -0.000120955 0.000019031 0.000285181 3 6 -0.000038324 -0.000082612 -0.000255549 4 6 -0.000057257 -0.000108050 -0.000518140 5 6 -0.000251364 0.000019933 -0.000234148 6 6 -0.000341258 0.000114470 0.000410623 7 1 -0.000018202 0.000016198 0.000101150 8 1 -0.000004514 0.000001615 0.000039344 9 1 -0.000025794 0.000002895 -0.000038258 10 1 -0.000032300 0.000020527 0.000062472 11 16 0.001379475 0.000100583 0.000154100 12 8 -0.000105572 -0.000241011 -0.000726519 13 8 -0.000058403 0.000549666 0.001461484 14 6 -0.000035890 -0.000331659 -0.000746011 15 1 -0.000021673 -0.000083728 -0.000074999 16 1 -0.000015794 0.000000765 -0.000111412 17 6 0.000044966 -0.000129430 -0.000393197 18 1 0.000013974 -0.000011591 -0.000036943 19 1 0.000003862 -0.000010143 -0.000030891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461484 RMS 0.000357430 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 = 0.014238527 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41364 # 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 -3.167335 0.282986 -0.354043 2 6 0 -2.143034 1.196130 -0.086865 3 6 0 -0.874806 0.735321 0.280057 4 6 0 -0.629570 -0.650713 0.375625 5 6 0 -1.664236 -1.560685 0.117388 6 6 0 -2.928076 -1.091338 -0.248632 7 1 0 -4.152098 0.642675 -0.647576 8 1 0 -2.332288 2.265474 -0.173526 9 1 0 -1.483876 -2.630762 0.198423 10 1 0 -3.729593 -1.799539 -0.455819 11 16 0 1.897256 -0.272067 -0.474229 12 8 0 1.357241 1.331278 -0.361163 13 8 0 3.216440 -0.387293 0.140055 14 6 0 0.743228 -1.100639 0.702035 15 1 0 1.020049 -0.859175 1.747817 16 1 0 0.882295 -2.193044 0.622549 17 6 0 0.277250 1.672581 0.513717 18 1 0 0.632589 1.649946 1.561792 19 1 0 0.058276 2.721876 0.229538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398002 0.000000 3 C 2.421236 1.398349 0.000000 4 C 2.800796 2.432139 1.410802 0.000000 5 C 2.425011 2.805530 2.433373 1.401880 0.000000 6 C 1.398972 2.423833 2.798591 2.422184 1.396979 7 H 1.088712 2.158019 3.407305 3.889472 3.410194 8 H 2.158738 1.089415 2.161334 3.421252 3.894923 9 H 3.410159 3.893711 3.421717 2.163755 1.088191 10 H 2.159491 3.409887 3.888038 3.408994 2.156691 11 S 5.096333 4.316201 3.044355 2.692671 3.833376 12 O 4.644433 3.513607 2.397574 2.901477 4.209726 13 O 6.437857 5.593093 4.244780 3.862212 5.019797 14 C 4.280446 3.772004 2.483313 1.481064 2.519789 15 H 4.822503 4.194690 2.878751 2.155832 3.218043 16 H 4.846025 4.598085 3.432204 2.173820 2.672056 17 C 3.814335 2.538795 1.503425 2.497817 3.792157 18 H 4.469724 3.260077 2.179822 2.879770 4.203554 19 H 4.085746 2.696994 2.195357 3.445117 4.617354 6 7 8 9 10 6 C 0.000000 7 H 2.159672 0.000000 8 H 3.410101 2.483930 0.000000 9 H 2.157637 4.307030 4.983099 0.000000 10 H 1.089452 2.485898 4.307724 2.482379 0.000000 11 S 4.899584 6.120578 4.941516 4.177075 5.830518 12 O 4.923990 5.559589 3.810585 4.907428 5.973848 13 O 6.196921 7.481748 6.158238 5.208602 7.113148 14 C 3.792403 5.368873 4.642857 2.748617 4.672816 15 H 4.430282 5.894451 4.969221 3.436391 5.319717 16 H 4.060990 5.916048 5.553887 2.443409 4.752603 17 C 4.300528 4.693446 2.762882 4.660444 5.389843 18 H 4.844647 5.365550 3.490086 4.966152 5.915939 19 H 4.866985 4.776992 2.466893 5.570452 5.938085 11 12 13 14 15 11 S 0.000000 12 O 1.695616 0.000000 13 O 1.459750 2.580955 0.000000 14 C 1.844427 2.724266 2.634666 0.000000 15 H 2.460016 3.059343 2.762554 1.108420 0.000000 16 H 2.433767 3.689730 2.990279 1.104086 1.750546 17 C 2.717004 1.431183 3.608538 2.818395 2.912824 18 H 3.072280 2.079526 3.584407 2.883946 2.545667 19 H 3.583410 1.992486 4.432712 3.912037 4.006757 16 17 18 19 16 H 0.000000 17 C 3.914202 0.000000 18 H 3.963976 1.106906 0.000000 19 H 4.998989 1.108930 1.803821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383136 0.7066441 0.5804010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252425268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.770874684258E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282501 0.000144984 0.000618765 2 6 -0.000106907 0.000022063 0.000299190 3 6 -0.000034171 -0.000074256 -0.000219280 4 6 -0.000049302 -0.000096658 -0.000478250 5 6 -0.000225790 0.000021281 -0.000237175 6 6 -0.000300363 0.000111620 0.000362119 7 1 -0.000014891 0.000014797 0.000095818 8 1 -0.000003684 0.000001294 0.000041400 9 1 -0.000023456 0.000003588 -0.000038938 10 1 -0.000028690 0.000018849 0.000054115 11 16 0.001287981 0.000073062 0.000164107 12 8 -0.000125221 -0.000252105 -0.000734097 13 8 -0.000101232 0.000542495 0.001388368 14 6 -0.000029910 -0.000312451 -0.000695786 15 1 -0.000020201 -0.000079005 -0.000071898 16 1 -0.000014952 0.000002536 -0.000104326 17 6 0.000052574 -0.000121872 -0.000377548 18 1 0.000016297 -0.000010546 -0.000036931 19 1 0.000004419 -0.000009676 -0.000029651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388368 RMS 0.000338969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990521 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68288 # 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 -3.172405 0.285594 -0.342910 2 6 0 -2.145101 1.196860 -0.081307 3 6 0 -0.874892 0.733946 0.276413 4 6 0 -0.630244 -0.652403 0.367109 5 6 0 -1.667735 -1.560591 0.113129 6 6 0 -2.933752 -1.089238 -0.242447 7 1 0 -4.158957 0.646999 -0.628165 8 1 0 -2.333672 2.266605 -0.164454 9 1 0 -1.487941 -2.631069 0.190105 10 1 0 -3.737515 -1.796156 -0.445214 11 16 0 1.905292 -0.271601 -0.473558 12 8 0 1.355261 1.327938 -0.371333 13 8 0 3.216399 -0.379962 0.159552 14 6 0 0.742300 -1.106158 0.689458 15 1 0 1.017027 -0.874950 1.738342 16 1 0 0.879417 -2.198185 0.600325 17 6 0 0.278324 1.670468 0.506892 18 1 0 0.636464 1.647777 1.553991 19 1 0 0.059207 2.719823 0.223082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397925 0.000000 3 C 2.421394 1.398458 0.000000 4 C 2.801169 2.432210 1.410689 0.000000 5 C 2.424954 2.805213 2.433139 1.402034 0.000000 6 C 1.399004 2.423671 2.798593 2.422505 1.396927 7 H 1.088701 2.158012 3.407478 3.889837 3.410155 8 H 2.158640 1.089416 2.161353 3.421233 3.894606 9 H 3.410051 3.893400 3.421492 2.163814 1.088198 10 H 2.159513 3.409744 3.888030 3.409277 2.156670 11 S 5.109847 4.326191 3.050083 2.698273 3.843465 12 O 4.646186 3.514802 2.397077 2.899876 4.209134 13 O 6.443000 5.593752 4.241828 3.861860 5.025018 14 C 4.281083 3.772938 2.484331 1.481108 2.519313 15 H 4.819731 4.195542 2.881864 2.154833 3.212377 16 H 4.845215 4.597680 3.432188 2.173225 2.670556 17 C 3.814128 2.538361 1.503363 2.498152 3.792352 18 H 4.467802 3.258011 2.179791 2.881678 4.204645 19 H 4.085233 2.696487 2.195242 3.444996 4.616964 6 7 8 9 10 6 C 0.000000 7 H 2.159728 0.000000 8 H 3.409966 2.483912 0.000000 9 H 2.157478 4.306927 4.982789 0.000000 10 H 1.089441 2.485979 4.307625 2.482195 0.000000 11 S 4.913073 6.135377 4.950440 4.185877 5.845198 12 O 4.924935 5.562035 3.812102 4.906398 5.975097 13 O 6.203953 7.488058 6.157319 5.215288 7.122378 14 C 3.792373 5.369545 4.643954 2.747487 4.672507 15 H 4.424714 5.891306 4.971638 3.428681 5.312457 16 H 4.059591 5.915190 5.553664 2.441322 4.750877 17 C 4.300572 4.693113 2.761994 4.660822 5.389893 18 H 4.844056 5.362781 3.486791 4.968078 5.915166 19 H 4.866566 4.776414 2.466062 5.570170 5.937658 11 12 13 14 15 11 S 0.000000 12 O 1.694553 0.000000 13 O 1.459990 2.581201 0.000000 14 C 1.844354 2.725036 2.632361 0.000000 15 H 2.458769 3.068851 2.752241 1.108643 0.000000 16 H 2.432565 3.688373 2.993610 1.104205 1.750705 17 C 2.716604 1.431222 3.599609 2.821038 2.922551 18 H 3.066740 2.079865 3.565424 2.888387 2.557922 19 H 3.583567 1.992593 4.424993 3.914365 4.016942 16 17 18 19 16 H 0.000000 17 C 3.916186 0.000000 18 H 3.969878 1.106886 0.000000 19 H 5.000186 1.108921 1.803837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453757 0.7051080 0.5791385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906329576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772601704969E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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 -0.000253207 0.000137239 0.000587163 2 6 -0.000093285 0.000023777 0.000307222 3 6 -0.000029778 -0.000067222 -0.000189206 4 6 -0.000042341 -0.000086969 -0.000442334 5 6 -0.000203816 0.000022261 -0.000237373 6 6 -0.000265097 0.000108594 0.000320479 7 1 -0.000011888 0.000013444 0.000090771 8 1 -0.000002772 0.000000847 0.000042620 9 1 -0.000021495 0.000004246 -0.000039118 10 1 -0.000025560 0.000017422 0.000047034 11 16 0.001201730 0.000050184 0.000172976 12 8 -0.000137247 -0.000259499 -0.000730279 13 8 -0.000138638 0.000534790 0.001314386 14 6 -0.000024677 -0.000295031 -0.000649431 15 1 -0.000018942 -0.000074636 -0.000069026 16 1 -0.000014154 0.000004141 -0.000097765 17 6 0.000058475 -0.000114820 -0.000362690 18 1 0.000017834 -0.000009492 -0.000036796 19 1 0.000004858 -0.000009276 -0.000028632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314386 RMS 0.000321344 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 = 0.015799136 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95212 # 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 -3.177200 0.288227 -0.331763 2 6 0 -2.147051 1.197631 -0.075344 3 6 0 -0.874910 0.732619 0.273094 4 6 0 -0.630851 -0.654042 0.358784 5 6 0 -1.671033 -1.560454 0.108650 6 6 0 -2.939087 -1.087113 -0.236663 7 1 0 -4.165463 0.651335 -0.608772 8 1 0 -2.334981 2.267778 -0.154700 9 1 0 -1.491783 -2.631329 0.181343 10 1 0 -3.744944 -1.792759 -0.435453 11 16 0 1.913150 -0.271270 -0.472806 12 8 0 1.353047 1.324345 -0.381954 13 8 0 3.215878 -0.372346 0.179082 14 6 0 0.741416 -1.111658 0.677057 15 1 0 1.014096 -0.890698 1.728913 16 1 0 0.876554 -2.203216 0.578286 17 6 0 0.279550 1.668383 0.499983 18 1 0 0.640865 1.645753 1.545967 19 1 0 0.060272 2.717772 0.216478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397847 0.000000 3 C 2.421544 1.398566 0.000000 4 C 2.801539 2.432287 1.410580 0.000000 5 C 2.424897 2.804903 2.432907 1.402186 0.000000 6 C 1.399036 2.423510 2.798589 2.422821 1.396873 7 H 1.088689 2.158003 3.407644 3.890200 3.410116 8 H 2.158543 1.089417 2.161372 3.421222 3.894296 9 H 3.409944 3.893096 3.421271 2.163874 1.088204 10 H 2.159535 3.409601 3.888016 3.409555 2.156647 11 S 5.122948 4.335998 3.055722 2.703701 3.853109 12 O 4.647494 3.515786 2.396460 2.898027 4.208066 13 O 6.447385 5.593797 4.238436 3.861214 5.029757 14 C 4.281700 3.773879 2.485368 1.481158 2.518812 15 H 4.816972 4.196345 2.884946 2.153860 3.206827 16 H 4.844419 4.597301 3.432185 2.172646 2.669063 17 C 3.813890 2.537913 1.503300 2.498484 3.792532 18 H 4.466136 3.256061 2.179815 2.883699 4.206009 19 H 4.084665 2.695971 2.195132 3.444856 4.616520 6 7 8 9 10 6 C 0.000000 7 H 2.159783 0.000000 8 H 3.409833 2.483896 0.000000 9 H 2.157318 4.306823 4.982485 0.000000 10 H 1.089431 2.486055 4.307527 2.482010 0.000000 11 S 4.926010 6.149734 4.959292 4.194206 5.859212 12 O 4.925308 5.564023 3.813562 4.904867 5.975678 13 O 6.210260 7.493520 6.155786 5.221598 7.130798 14 C 3.792307 5.370192 4.645065 2.746327 4.672152 15 H 4.419245 5.888164 4.973961 3.421140 5.305343 16 H 4.058194 5.914347 5.553469 2.439234 4.749146 17 C 4.300585 4.692747 2.761098 4.661188 5.389908 18 H 4.843798 5.360276 3.483510 4.970293 5.914788 19 H 4.866071 4.775777 2.465259 5.569829 5.937136 11 12 13 14 15 11 S 0.000000 12 O 1.693504 0.000000 13 O 1.460231 2.581407 0.000000 14 C 1.844288 2.725749 2.630118 0.000000 15 H 2.457550 3.078484 2.741990 1.108864 0.000000 16 H 2.431408 3.686841 2.997313 1.104317 1.750875 17 C 2.716103 1.431283 3.590205 2.823703 2.932357 18 H 3.060903 2.080236 3.545673 2.892824 2.570283 19 H 3.583663 1.992744 4.416796 3.916711 4.027194 16 17 18 19 16 H 0.000000 17 C 3.918140 0.000000 18 H 3.975741 1.106861 0.000000 19 H 5.001334 1.108908 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521310 0.7036771 0.5779810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614737937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.774238186571E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226716 0.000129316 0.000556624 2 6 -0.000080280 0.000024313 0.000309901 3 6 -0.000025391 -0.000061274 -0.000164551 4 6 -0.000036265 -0.000078659 -0.000409862 5 6 -0.000184929 0.000022940 -0.000234887 6 6 -0.000234565 0.000105235 0.000285019 7 1 -0.000009150 0.000012126 0.000085954 8 1 -0.000001823 0.000000311 0.000043089 9 1 -0.000019841 0.000004854 -0.000038826 10 1 -0.000022816 0.000016194 0.000041091 11 16 0.001120477 0.000031944 0.000180620 12 8 -0.000142780 -0.000263178 -0.000716716 13 8 -0.000171132 0.000525249 0.001239946 14 6 -0.000020054 -0.000279021 -0.000606698 15 1 -0.000017863 -0.000070590 -0.000066435 16 1 -0.000013389 0.000005677 -0.000091694 17 6 0.000062662 -0.000108091 -0.000348327 18 1 0.000018688 -0.000008433 -0.000036475 19 1 0.000005168 -0.000008913 -0.000027772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239946 RMS 0.000304309 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 = 0.016690267 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22137 # 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 -3.181740 0.290875 -0.320606 2 6 0 -2.148872 1.198430 -0.069043 3 6 0 -0.874855 0.731326 0.270040 4 6 0 -0.631396 -0.655640 0.350621 5 6 0 -1.674157 -1.560280 0.103989 6 6 0 -2.944124 -1.084967 -0.231218 7 1 0 -4.171638 0.655670 -0.589392 8 1 0 -2.336190 2.268976 -0.144376 9 1 0 -1.495445 -2.631545 0.172212 10 1 0 -3.751950 -1.789352 -0.426406 11 16 0 1.920835 -0.271052 -0.471974 12 8 0 1.350671 1.320531 -0.392917 13 8 0 3.214890 -0.364462 0.198605 14 6 0 0.740570 -1.117151 0.664802 15 1 0 1.011239 -0.906450 1.719510 16 1 0 0.873705 -2.208147 0.556380 17 6 0 0.280909 1.666328 0.492987 18 1 0 0.645684 1.643894 1.537743 19 1 0 0.061453 2.715719 0.209694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397768 0.000000 3 C 2.421689 1.398672 0.000000 4 C 2.801908 2.432370 1.410475 0.000000 5 C 2.424842 2.804598 2.432677 1.402338 0.000000 6 C 1.399068 2.423350 2.798581 2.423133 1.396819 7 H 1.088678 2.157993 3.407804 3.890562 3.410077 8 H 2.158447 1.089418 2.161390 3.421216 3.893992 9 H 3.409838 3.892798 3.421053 2.163934 1.088210 10 H 2.159554 3.409458 3.887999 3.409829 2.156622 11 S 5.135654 4.345601 3.061246 2.708958 3.862358 12 O 4.648458 3.516618 2.395754 2.895978 4.206610 13 O 6.451040 5.593229 4.234604 3.860286 5.034055 14 C 4.282299 3.774827 2.486424 1.481214 2.518290 15 H 4.814222 4.197111 2.888014 2.152908 3.201368 16 H 4.843639 4.596943 3.432194 2.172082 2.667581 17 C 3.813626 2.537449 1.503238 2.498820 3.792704 18 H 4.464672 3.254189 2.179883 2.885836 4.207617 19 H 4.084041 2.695440 2.195024 3.444701 4.616025 6 7 8 9 10 6 C 0.000000 7 H 2.159837 0.000000 8 H 3.409700 2.483881 0.000000 9 H 2.157158 4.306720 4.982187 0.000000 10 H 1.089422 2.486128 4.307429 2.481824 0.000000 11 S 4.938446 6.163670 4.968030 4.202127 5.872631 12 O 4.925224 5.565657 3.815004 4.902923 5.975720 13 O 6.215894 7.498160 6.153626 5.227583 7.138474 14 C 3.792211 5.370818 4.646189 2.745141 4.671759 15 H 4.413854 5.885020 4.976211 3.413730 5.298344 16 H 4.056805 5.913521 5.553297 2.437155 4.747414 17 C 4.300574 4.692351 2.760186 4.661549 5.389894 18 H 4.843824 5.357974 3.480204 4.972775 5.914748 19 H 4.865502 4.775081 2.464474 5.569432 5.936525 11 12 13 14 15 11 S 0.000000 12 O 1.692476 0.000000 13 O 1.460473 2.581553 0.000000 14 C 1.844225 2.726405 2.627953 0.000000 15 H 2.456358 3.088204 2.731845 1.109083 0.000000 16 H 2.430294 3.685136 3.001387 1.104424 1.751057 17 C 2.715501 1.431360 3.580364 2.826404 2.942265 18 H 3.054831 2.080629 3.525280 2.897308 2.582813 19 H 3.583682 1.992931 4.408152 3.919084 4.037542 16 17 18 19 16 H 0.000000 17 C 3.920074 0.000000 18 H 3.981618 1.106832 0.000000 19 H 5.002439 1.108891 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585871 0.7023430 0.5769197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372048994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.775787055306E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202707 0.000121208 0.000526896 2 6 -0.000067977 0.000023836 0.000307870 3 6 -0.000021214 -0.000056169 -0.000144554 4 6 -0.000030984 -0.000071479 -0.000380330 5 6 -0.000168630 0.000023366 -0.000229936 6 6 -0.000207996 0.000101486 0.000254995 7 1 -0.000006634 0.000010832 0.000081317 8 1 -0.000000873 -0.000000279 0.000042891 9 1 -0.000018439 0.000005402 -0.000038101 10 1 -0.000020383 0.000015113 0.000036143 11 16 0.001043829 0.000018028 0.000187047 12 8 -0.000142872 -0.000263276 -0.000694987 13 8 -0.000199112 0.000513129 0.001165304 14 6 -0.000015923 -0.000264093 -0.000567208 15 1 -0.000016935 -0.000066821 -0.000064152 16 1 -0.000012654 0.000007216 -0.000086057 17 6 0.000065198 -0.000101555 -0.000334194 18 1 0.000018961 -0.000007378 -0.000035925 19 1 0.000005346 -0.000008566 -0.000027018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165304 RMS 0.000287668 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 = 0.017690776 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49063 # 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 -3.186041 0.293527 -0.309435 2 6 0 -2.150560 1.199241 -0.062465 3 6 0 -0.874721 0.730058 0.267193 4 6 0 -0.631883 -0.657206 0.342593 5 6 0 -1.677136 -1.560074 0.099181 6 6 0 -2.948902 -1.082805 -0.226050 7 1 0 -4.177503 0.659995 -0.570013 8 1 0 -2.337279 2.270181 -0.133584 9 1 0 -1.498966 -2.631720 0.162781 10 1 0 -3.758595 -1.785936 -0.417946 11 16 0 1.928354 -0.270928 -0.471064 12 8 0 1.348195 1.316528 -0.404126 13 8 0 3.213445 -0.356330 0.218094 14 6 0 0.739759 -1.122648 0.652661 15 1 0 1.008438 -0.922243 1.710108 16 1 0 0.870869 -2.212985 0.534547 17 6 0 0.282382 1.664305 0.485898 18 1 0 0.650823 1.642217 1.529342 19 1 0 0.062730 2.713661 0.202699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397688 0.000000 3 C 2.421830 1.398776 0.000000 4 C 2.802277 2.432458 1.410375 0.000000 5 C 2.424788 2.804297 2.432448 1.402489 0.000000 6 C 1.399099 2.423189 2.798569 2.423441 1.396764 7 H 1.088667 2.157982 3.407960 3.890924 3.410039 8 H 2.158352 1.089419 2.161407 3.421216 3.893691 9 H 3.409733 3.892503 3.420838 2.163994 1.088216 10 H 2.159573 3.409314 3.887978 3.410100 2.156596 11 S 5.147987 4.354985 3.066631 2.714049 3.871258 12 O 4.649171 3.517354 2.394988 2.893773 4.204852 13 O 6.453993 5.592055 4.230337 3.859090 5.037949 14 C 4.282883 3.775781 2.487499 1.481276 2.517750 15 H 4.811476 4.197855 2.891088 2.151975 3.195970 16 H 4.842874 4.596602 3.432210 2.171533 2.666114 17 C 3.813338 2.536966 1.503176 2.499166 3.792873 18 H 4.463360 3.252356 2.179985 2.888088 4.209444 19 H 4.083362 2.694890 2.194916 3.444532 4.615481 6 7 8 9 10 6 C 0.000000 7 H 2.159889 0.000000 8 H 3.409567 2.483867 0.000000 9 H 2.156998 4.306615 4.981891 0.000000 10 H 1.089413 2.486199 4.307329 2.481637 0.000000 11 S 4.950435 6.177208 4.976621 4.209706 5.885530 12 O 4.924789 5.567036 3.816460 4.900650 5.975347 13 O 6.220897 7.502009 6.150836 5.233286 7.145465 14 C 3.792089 5.371426 4.647326 2.743934 4.671332 15 H 4.408518 5.881871 4.978413 3.406407 5.291426 16 H 4.055424 5.912709 5.553142 2.435091 4.745688 17 C 4.300544 4.691925 2.759251 4.661914 5.389860 18 H 4.844085 5.355817 3.476839 4.975502 5.914992 19 H 4.864865 4.774328 2.463697 5.568985 5.935832 11 12 13 14 15 11 S 0.000000 12 O 1.691473 0.000000 13 O 1.460716 2.581622 0.000000 14 C 1.844164 2.727007 2.625874 0.000000 15 H 2.455192 3.097986 2.721842 1.109300 0.000000 16 H 2.429220 3.683260 3.005823 1.104525 1.751252 17 C 2.714798 1.431450 3.570129 2.829154 2.952301 18 H 3.048579 2.081033 3.504368 2.901889 2.595578 19 H 3.583613 1.993148 4.399101 3.921492 4.048018 16 17 18 19 16 H 0.000000 17 C 3.921997 0.000000 18 H 3.987558 1.106802 0.000000 19 H 5.003504 1.108872 1.803836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647509 0.7010978 0.5759462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172694891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.777250140117E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180880 0.000112957 0.000497754 2 6 -0.000056441 0.000022520 0.000301758 3 6 -0.000017402 -0.000051714 -0.000128484 4 6 -0.000026400 -0.000065208 -0.000353257 5 6 -0.000154489 0.000023581 -0.000222791 6 6 -0.000184704 0.000097305 0.000229665 7 1 -0.000004305 0.000009558 0.000076815 8 1 0.000000053 -0.000000893 0.000042109 9 1 -0.000017239 0.000005881 -0.000036993 10 1 -0.000018202 0.000014136 0.000032048 11 16 0.000971344 0.000007960 0.000192313 12 8 -0.000138524 -0.000260025 -0.000666593 13 8 -0.000222891 0.000498052 0.001090628 14 6 -0.000012191 -0.000249959 -0.000530516 15 1 -0.000016136 -0.000063282 -0.000062181 16 1 -0.000011942 0.000008816 -0.000080785 17 6 0.000066197 -0.000095126 -0.000320048 18 1 0.000018752 -0.000006339 -0.000035127 19 1 0.000005400 -0.000008220 -0.000026315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090628 RMS 0.000271280 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 = 0.018830969 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75989 # 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 -3.190121 0.296174 -0.298246 2 6 0 -2.152111 1.200055 -0.055668 3 6 0 -0.874505 0.728804 0.264499 4 6 0 -0.632316 -0.658749 0.334670 5 6 0 -1.679994 -1.559842 0.094259 6 6 0 -2.953456 -1.080634 -0.221099 7 1 0 -4.183078 0.664299 -0.550623 8 1 0 -2.338233 2.271381 -0.122420 9 1 0 -1.502380 -2.631857 0.153117 10 1 0 -3.764937 -1.782514 -0.409948 11 16 0 1.935719 -0.270876 -0.470076 12 8 0 1.345677 1.312367 -0.415496 13 8 0 3.211555 -0.347978 0.237529 14 6 0 0.738979 -1.128161 0.640593 15 1 0 1.005678 -0.938119 1.700678 16 1 0 0.868045 -2.217737 0.512718 17 6 0 0.283950 1.662318 0.478710 18 1 0 0.656190 1.640736 1.520783 19 1 0 0.064085 2.711596 0.195470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397609 0.000000 3 C 2.421968 1.398879 0.000000 4 C 2.802646 2.432548 1.410277 0.000000 5 C 2.424735 2.803998 2.432220 1.402639 0.000000 6 C 1.399128 2.423027 2.798555 2.423748 1.396709 7 H 1.088657 2.157971 3.408114 3.891286 3.410000 8 H 2.158256 1.089420 2.161423 3.421219 3.893391 9 H 3.409628 3.892209 3.420625 2.164054 1.088222 10 H 2.159591 3.409170 3.887955 3.410369 2.156570 11 S 5.159972 4.364142 3.071860 2.718983 3.879857 12 O 4.649716 3.518041 2.394190 2.891453 4.202870 13 O 6.456271 5.590285 4.225644 3.857636 5.041467 14 C 4.283454 3.776741 2.488593 1.481346 2.517193 15 H 4.808732 4.198592 2.894189 2.151058 3.190604 16 H 4.842120 4.596271 3.432229 2.170998 2.664665 17 C 3.813028 2.536462 1.503114 2.499528 3.793045 18 H 4.462154 3.250531 2.180113 2.890457 4.211463 19 H 4.082631 2.694318 2.194807 3.444354 4.614893 6 7 8 9 10 6 C 0.000000 7 H 2.159941 0.000000 8 H 3.409433 2.483852 0.000000 9 H 2.156839 4.306511 4.981597 0.000000 10 H 1.089404 2.486268 4.307229 2.481449 0.000000 11 S 4.962029 6.190373 4.985038 4.217005 5.897978 12 O 4.924102 5.568247 3.817956 4.898127 5.974671 13 O 6.225310 7.505097 6.147418 5.238741 7.151822 14 C 3.791945 5.372015 4.648473 2.742704 4.670875 15 H 4.403212 5.878714 4.980594 3.399125 5.284554 16 H 4.054055 5.911909 5.552999 2.433049 4.743970 17 C 4.300501 4.691471 2.758289 4.662288 5.389811 18 H 4.844538 5.353752 3.473384 4.978452 5.915465 19 H 4.864164 4.773517 2.462920 5.568491 5.935062 11 12 13 14 15 11 S 0.000000 12 O 1.690500 0.000000 13 O 1.460961 2.581606 0.000000 14 C 1.844101 2.727560 2.623886 0.000000 15 H 2.454051 3.107810 2.712004 1.109516 0.000000 16 H 2.428184 3.681216 3.010608 1.104621 1.751461 17 C 2.713997 1.431550 3.559541 2.831966 2.962494 18 H 3.042199 2.081441 3.483047 2.906609 2.608639 19 H 3.583449 1.993389 4.389685 3.923946 4.058654 16 17 18 19 16 H 0.000000 17 C 3.923920 0.000000 18 H 3.993606 1.106772 0.000000 19 H 5.004530 1.108851 1.803825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706281 0.6999338 0.5750522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011322641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.778628490536E-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 -0.000160970 0.000104602 0.000469012 2 6 -0.000045704 0.000020541 0.000292166 3 6 -0.000014070 -0.000047738 -0.000115636 4 6 -0.000022429 -0.000059663 -0.000328197 5 6 -0.000142113 0.000023618 -0.000213730 6 6 -0.000164113 0.000092696 0.000208281 7 1 -0.000002137 0.000008303 0.000072412 8 1 0.000000939 -0.000001508 0.000040825 9 1 -0.000016197 0.000006288 -0.000035553 10 1 -0.000016220 0.000013229 0.000028673 11 16 0.000902587 0.000001196 0.000196481 12 8 -0.000130686 -0.000253734 -0.000632912 13 8 -0.000242740 0.000479907 0.001016052 14 6 -0.000008769 -0.000236381 -0.000496165 15 1 -0.000015445 -0.000059920 -0.000060512 16 1 -0.000011251 0.000010514 -0.000075804 17 6 0.000065828 -0.000088752 -0.000305697 18 1 0.000018151 -0.000005329 -0.000034079 19 1 0.000005340 -0.000007870 -0.000025617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016052 RMS 0.000255051 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 = 0.020145016 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02916 # 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 -3.193996 0.298806 -0.287036 2 6 0 -2.153524 1.200859 -0.048704 3 6 0 -0.874206 0.727558 0.261909 4 6 0 -0.632701 -0.660274 0.326824 5 6 0 -1.682754 -1.559588 0.089256 6 6 0 -2.957819 -1.078458 -0.216305 7 1 0 -4.188382 0.668572 -0.531209 8 1 0 -2.339040 2.272561 -0.110972 9 1 0 -1.505718 -2.631959 0.143281 10 1 0 -3.771025 -1.779092 -0.402294 11 16 0 1.942941 -0.270876 -0.469011 12 8 0 1.343166 1.308081 -0.426955 13 8 0 3.209227 -0.339436 0.256898 14 6 0 0.738226 -1.133698 0.628561 15 1 0 1.002945 -0.954118 1.691188 16 1 0 0.865232 -2.222407 0.490823 17 6 0 0.285594 1.660368 0.471419 18 1 0 0.661704 1.639461 1.512085 19 1 0 0.065496 2.709522 0.187986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397528 0.000000 3 C 2.422106 1.398982 0.000000 4 C 2.803016 2.432641 1.410183 0.000000 5 C 2.424681 2.803698 2.431994 1.402789 0.000000 6 C 1.399157 2.422864 2.798540 2.424055 1.396654 7 H 1.088646 2.157959 3.408266 3.891648 3.409962 8 H 2.158160 1.089421 2.161438 3.421225 3.893092 9 H 3.409522 3.891915 3.420413 2.164113 1.088228 10 H 2.159608 3.409024 3.887932 3.410637 2.156543 11 S 5.171632 4.373064 3.076919 2.723769 3.888201 12 O 4.650167 3.518723 2.393382 2.889058 4.200737 13 O 6.457901 5.587933 4.220536 3.855935 5.044636 14 C 4.284012 3.777706 2.489707 1.481423 2.516620 15 H 4.805986 4.199338 2.897338 2.150155 3.185241 16 H 4.841375 4.595946 3.432249 2.170474 2.663235 17 C 3.812697 2.535936 1.503052 2.499911 3.793226 18 H 4.461011 3.248683 2.180258 2.892941 4.213649 19 H 4.081849 2.693722 2.194696 3.444167 4.614264 6 7 8 9 10 6 C 0.000000 7 H 2.159992 0.000000 8 H 3.409298 2.483836 0.000000 9 H 2.156679 4.306406 4.981303 0.000000 10 H 1.089396 2.486336 4.307126 2.481260 0.000000 11 S 4.973278 6.203189 4.993258 4.224081 5.910040 12 O 4.923252 5.569368 3.819517 4.895428 5.973792 13 O 6.229168 7.507450 6.143381 5.243975 7.157587 14 C 3.791780 5.372589 4.649632 2.741453 4.670389 15 H 4.397913 5.875546 4.982780 3.391836 5.277692 16 H 4.052698 5.911119 5.552860 2.431033 4.742263 17 C 4.300449 4.690990 2.757293 4.662675 5.389751 18 H 4.845138 5.351729 3.469812 4.981603 5.916116 19 H 4.863403 4.772651 2.462135 5.567956 5.934221 11 12 13 14 15 11 S 0.000000 12 O 1.689558 0.000000 13 O 1.461206 2.581502 0.000000 14 C 1.844035 2.728068 2.621990 0.000000 15 H 2.452931 3.117664 2.702352 1.109730 0.000000 16 H 2.427181 3.679006 3.015728 1.104712 1.751684 17 C 2.713100 1.431656 3.548643 2.834850 2.972872 18 H 3.035737 2.081845 3.461417 2.911509 2.622056 19 H 3.583186 1.993647 4.379947 3.926451 4.069482 16 17 18 19 16 H 0.000000 17 C 3.925850 0.000000 18 H 3.999803 1.106743 0.000000 19 H 5.005518 1.108829 1.803810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762229 0.6988441 0.5742300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882932187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.779922652242E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142737 0.000096219 0.000440498 2 6 -0.000035814 0.000018059 0.000279665 3 6 -0.000011256 -0.000044117 -0.000105364 4 6 -0.000018981 -0.000054663 -0.000304738 5 6 -0.000131202 0.000023497 -0.000203041 6 6 -0.000145693 0.000087661 0.000190170 7 1 -0.000000105 0.000007065 0.000068073 8 1 0.000001765 -0.000002104 0.000039131 9 1 -0.000015278 0.000006623 -0.000033835 10 1 -0.000014399 0.000012366 0.000025881 11 16 0.000837114 -0.000002827 0.000199584 12 8 -0.000120226 -0.000244756 -0.000595215 13 8 -0.000258842 0.000458770 0.000941720 14 6 -0.000005607 -0.000223163 -0.000463701 15 1 -0.000014844 -0.000056688 -0.000059133 16 1 -0.000010576 0.000012340 -0.000071043 17 6 0.000064254 -0.000082409 -0.000290975 18 1 0.000017245 -0.000004362 -0.000032795 19 1 0.000005181 -0.000007512 -0.000024883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941720 RMS 0.000238928 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 = 0.021669491 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29842 # 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 -3.197681 0.301416 -0.275799 2 6 0 -2.154797 1.201645 -0.041619 3 6 0 -0.873823 0.726312 0.259379 4 6 0 -0.633040 -0.661788 0.319032 5 6 0 -1.685435 -1.559315 0.084200 6 6 0 -2.962017 -1.076285 -0.211616 7 1 0 -4.193432 0.672805 -0.511758 8 1 0 -2.339692 2.273711 -0.099318 9 1 0 -1.509003 -2.632027 0.133331 10 1 0 -3.776901 -1.775673 -0.394879 11 16 0 1.950031 -0.270910 -0.467870 12 8 0 1.340706 1.303701 -0.438441 13 8 0 3.206471 -0.330735 0.276191 14 6 0 0.737498 -1.139268 0.616527 15 1 0 1.000228 -0.970280 1.681604 16 1 0 0.862427 -2.226995 0.468793 17 6 0 0.287300 1.658459 0.464022 18 1 0 0.667293 1.638402 1.503264 19 1 0 0.066947 2.707441 0.180233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397448 0.000000 3 C 2.422244 1.399083 0.000000 4 C 2.803385 2.432734 1.410091 0.000000 5 C 2.424626 2.803396 2.431767 1.402938 0.000000 6 C 1.399185 2.422698 2.798526 2.424361 1.396599 7 H 1.088635 2.157947 3.408419 3.892010 3.409924 8 H 2.158063 1.089422 2.161453 3.421232 3.892790 9 H 3.409415 3.891619 3.420203 2.164172 1.088234 10 H 2.159624 3.408876 3.887910 3.410905 2.156516 11 S 5.182991 4.381749 3.081801 2.728417 3.896329 12 O 4.650589 3.519435 2.392586 2.886621 4.198516 13 O 6.458906 5.585014 4.215024 3.853995 5.047475 14 C 4.284560 3.778677 2.490843 1.481508 2.516031 15 H 4.803237 4.200112 2.900555 2.149264 3.179850 16 H 4.840637 4.595621 3.432265 2.169960 2.661825 17 C 3.812347 2.535387 1.502991 2.500319 3.793417 18 H 4.459891 3.246785 2.180412 2.895539 4.215978 19 H 4.081019 2.693100 2.194581 3.443973 4.613596 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.409159 2.483819 0.000000 9 H 2.156518 4.306300 4.981007 0.000000 10 H 1.089388 2.486404 4.307021 2.481070 0.000000 11 S 4.984226 6.215679 5.001265 4.230986 5.921773 12 O 4.922317 5.570466 3.821159 4.892619 5.972800 13 O 6.232499 7.509096 6.138735 5.249005 7.162797 14 C 3.791596 5.373147 4.650802 2.740178 4.669877 15 H 4.392597 5.872366 4.985000 3.384494 5.270807 16 H 4.051354 5.910333 5.552717 2.429047 4.740569 17 C 4.300392 4.690482 2.756261 4.663082 5.389685 18 H 4.845847 5.349705 3.466100 4.984933 5.916901 19 H 4.862587 4.771732 2.461338 5.567382 5.933315 11 12 13 14 15 11 S 0.000000 12 O 1.688651 0.000000 13 O 1.461453 2.581309 0.000000 14 C 1.843963 2.728537 2.620187 0.000000 15 H 2.451833 3.127539 2.692900 1.109943 0.000000 16 H 2.426209 3.676633 3.021164 1.104799 1.751922 17 C 2.712114 1.431767 3.537475 2.837818 2.983461 18 H 3.029234 2.082241 3.439568 2.916622 2.635882 19 H 3.582823 1.993917 4.369935 3.929015 4.080534 16 17 18 19 16 H 0.000000 17 C 3.927791 0.000000 18 H 4.006183 1.106717 0.000000 19 H 5.006467 1.108808 1.803793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815377 0.6978224 0.5734725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782948951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781132889530E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125986 0.000087850 0.000412086 2 6 -0.000026742 0.000015227 0.000264820 3 6 -0.000009028 -0.000040723 -0.000097083 4 6 -0.000015990 -0.000050100 -0.000282526 5 6 -0.000121429 0.000023249 -0.000191024 6 6 -0.000129049 0.000082253 0.000174660 7 1 0.000001800 0.000005851 0.000063777 8 1 0.000002520 -0.000002667 0.000037093 9 1 -0.000014451 0.000006887 -0.000031880 10 1 -0.000012704 0.000011527 0.000023568 11 16 0.000774532 -0.000004636 0.000201618 12 8 -0.000107951 -0.000233485 -0.000554615 13 8 -0.000271355 0.000434845 0.000867793 14 6 -0.000002661 -0.000210160 -0.000432684 15 1 -0.000014314 -0.000053541 -0.000058021 16 1 -0.000009918 0.000014311 -0.000066433 17 6 0.000061673 -0.000076095 -0.000275770 18 1 0.000016112 -0.000003447 -0.000031299 19 1 0.000004939 -0.000007145 -0.000024080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867793 RMS 0.000222890 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 = 0.023450719 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56769 # 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 -3.201188 0.303997 -0.264532 2 6 0 -2.155931 1.202405 -0.034454 3 6 0 -0.873358 0.725063 0.256870 4 6 0 -0.633339 -0.663293 0.311271 5 6 0 -1.688052 -1.559028 0.079118 6 6 0 -2.966074 -1.074118 -0.206984 7 1 0 -4.198243 0.676989 -0.492262 8 1 0 -2.340184 2.274821 -0.087528 9 1 0 -1.512259 -2.632066 0.123319 10 1 0 -3.782603 -1.772263 -0.387604 11 16 0 1.957001 -0.270960 -0.466653 12 8 0 1.338334 1.299254 -0.449901 13 8 0 3.203292 -0.321908 0.295404 14 6 0 0.736791 -1.144877 0.604453 15 1 0 0.997519 -0.986643 1.671893 16 1 0 0.859631 -2.231499 0.446561 17 6 0 0.289051 1.656594 0.456515 18 1 0 0.672897 1.637565 1.494336 19 1 0 0.068418 2.705352 0.172200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397367 0.000000 3 C 2.422385 1.399185 0.000000 4 C 2.803755 2.432826 1.410001 0.000000 5 C 2.424569 2.803091 2.431542 1.403088 0.000000 6 C 1.399211 2.422531 2.798513 2.424669 1.396543 7 H 1.088625 2.157935 3.408573 3.892372 3.409884 8 H 2.157964 1.089424 2.161467 3.421239 3.892486 9 H 3.409307 3.891320 3.419992 2.164230 1.088240 10 H 2.159640 3.408727 3.887890 3.411173 2.156489 11 S 5.194067 4.390194 3.086499 2.732938 3.904279 12 O 4.651038 3.520208 2.391819 2.884176 4.196266 13 O 6.459307 5.581542 4.209122 3.851822 5.049999 14 C 4.285096 3.779653 2.492001 1.481599 2.515425 15 H 4.800482 4.200928 2.903861 2.148382 3.174405 16 H 4.839900 4.595289 3.432272 2.169454 2.660436 17 C 3.811980 2.534813 1.502931 2.500755 3.793625 18 H 4.458762 3.244817 2.180571 2.898249 4.218428 19 H 4.080143 2.692450 2.194461 3.443774 4.612894 6 7 8 9 10 6 C 0.000000 7 H 2.160093 0.000000 8 H 3.409018 2.483800 0.000000 9 H 2.156358 4.306193 4.980709 0.000000 10 H 1.089380 2.486472 4.306914 2.480880 0.000000 11 S 4.994913 6.227863 5.009045 4.237765 5.933229 12 O 4.921365 5.571597 3.822896 4.889758 5.971775 13 O 6.235326 7.510055 6.133495 5.253843 7.167479 14 C 3.791392 5.373690 4.651983 2.738877 4.669338 15 H 4.387243 5.869172 4.987281 3.377053 5.263867 16 H 4.050021 5.909550 5.552566 2.427097 4.738889 17 C 4.300333 4.689948 2.755189 4.663512 5.389616 18 H 4.846631 5.347643 3.462231 4.988421 5.917779 19 H 4.861720 4.770761 2.460524 5.566773 5.932351 11 12 13 14 15 11 S 0.000000 12 O 1.687780 0.000000 13 O 1.461701 2.581030 0.000000 14 C 1.843885 2.728973 2.618476 0.000000 15 H 2.450753 3.137434 2.683660 1.110155 0.000000 16 H 2.425262 3.674101 3.026902 1.104883 1.752175 17 C 2.711044 1.431878 3.526078 2.840879 2.994290 18 H 3.022725 2.082623 3.417583 2.921978 2.650165 19 H 3.582361 1.994194 4.359693 3.931645 4.091838 16 17 18 19 16 H 0.000000 17 C 3.929749 0.000000 18 H 4.012775 1.106694 0.000000 19 H 5.007374 1.108787 1.803776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865729 0.6968635 0.5727737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707258951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.782259357931E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110543 0.000079573 0.000383700 2 6 -0.000018517 0.000012179 0.000248122 3 6 -0.000007380 -0.000037481 -0.000090255 4 6 -0.000013382 -0.000045862 -0.000261258 5 6 -0.000112570 0.000022894 -0.000177947 6 6 -0.000113828 0.000076513 0.000161172 7 1 0.000003591 0.000004663 0.000059498 8 1 0.000003197 -0.000003185 0.000034785 9 1 -0.000013688 0.000007080 -0.000029745 10 1 -0.000011102 0.000010702 0.000021625 11 16 0.000714518 -0.000004760 0.000202657 12 8 -0.000094564 -0.000220327 -0.000512112 13 8 -0.000280462 0.000408449 0.000794392 14 6 0.000000119 -0.000197248 -0.000402749 15 1 -0.000013841 -0.000050438 -0.000057154 16 1 -0.000009274 0.000016439 -0.000061910 17 6 0.000058273 -0.000069823 -0.000260015 18 1 0.000014817 -0.000002596 -0.000029620 19 1 0.000004633 -0.000006772 -0.000023186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794392 RMS 0.000206944 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 = 0.025552341 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83696 # 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 -3.204526 0.306540 -0.253232 2 6 0 -2.156928 1.203131 -0.027248 3 6 0 -0.872811 0.723807 0.254349 4 6 0 -0.633600 -0.664794 0.303523 5 6 0 -1.690619 -1.558731 0.074037 6 6 0 -2.970009 -1.071965 -0.202366 7 1 0 -4.202825 0.681116 -0.472715 8 1 0 -2.340510 2.275885 -0.075666 9 1 0 -1.515501 -2.632078 0.113293 10 1 0 -3.788159 -1.768867 -0.380383 11 16 0 1.963859 -0.271010 -0.465360 12 8 0 1.336080 1.294769 -0.461293 13 8 0 3.199697 -0.312988 0.314535 14 6 0 0.736104 -1.150529 0.592307 15 1 0 0.994809 -1.003242 1.662023 16 1 0 0.856841 -2.235915 0.424064 17 6 0 0.290835 1.654776 0.448899 18 1 0 0.678463 1.636956 1.485316 19 1 0 0.069894 2.703259 0.163882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397285 0.000000 3 C 2.422528 1.399287 0.000000 4 C 2.804126 2.432916 1.409912 0.000000 5 C 2.424510 2.802781 2.431316 1.403238 0.000000 6 C 1.399236 2.422360 2.798504 2.424978 1.396488 7 H 1.088614 2.157923 3.408729 3.892734 3.409843 8 H 2.157863 1.089425 2.161481 3.421245 3.892178 9 H 3.409196 3.891016 3.419782 2.164288 1.088247 10 H 2.159655 3.408576 3.887874 3.411443 2.156462 11 S 5.204878 4.398399 3.091009 2.737342 3.912081 12 O 4.651558 3.521065 2.391096 2.881748 4.194037 13 O 6.459121 5.577532 4.202843 3.849423 5.052218 14 C 4.285621 3.780635 2.493182 1.481697 2.514800 15 H 4.797723 4.201805 2.907275 2.147508 3.168879 16 H 4.839164 4.594946 3.432266 2.168956 2.659070 17 C 3.811597 2.534214 1.502872 2.501223 3.793851 18 H 4.457595 3.242760 2.180727 2.901068 4.220980 19 H 4.079224 2.691775 2.194335 3.443571 4.612161 6 7 8 9 10 6 C 0.000000 7 H 2.160143 0.000000 8 H 3.408874 2.483778 0.000000 9 H 2.156197 4.306085 4.980406 0.000000 10 H 1.089372 2.486542 4.306804 2.480690 0.000000 11 S 5.005372 6.239758 5.016585 4.244458 5.944451 12 O 4.920455 5.572806 3.824737 4.886900 5.970782 13 O 6.237669 7.510348 6.127676 5.258495 7.171654 14 C 3.791168 5.374218 4.653177 2.737548 4.668772 15 H 4.381832 5.865967 4.989649 3.369470 5.256842 16 H 4.048700 5.908765 5.552398 2.425187 4.737224 17 C 4.300275 4.689388 2.754074 4.663968 5.389548 18 H 4.847460 5.345510 3.458192 4.992051 5.918714 19 H 4.860809 4.769742 2.459691 5.566134 5.931333 11 12 13 14 15 11 S 0.000000 12 O 1.686945 0.000000 13 O 1.461949 2.580670 0.000000 14 C 1.843798 2.729381 2.616853 0.000000 15 H 2.449689 3.147346 2.674641 1.110367 0.000000 16 H 2.424338 3.671410 3.032923 1.104965 1.752445 17 C 2.709895 1.431989 3.514488 2.844040 3.005380 18 H 3.016241 2.082987 3.395531 2.927603 2.664948 19 H 3.581804 1.994471 4.349265 3.934344 4.103418 16 17 18 19 16 H 0.000000 17 C 3.931724 0.000000 18 H 4.019603 1.106676 0.000000 19 H 5.008235 1.108768 1.803758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913268 0.6959629 0.5721281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652236947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.783302232122E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096280 0.000071425 0.000355283 2 6 -0.000011119 0.000009036 0.000230071 3 6 -0.000006313 -0.000034304 -0.000084451 4 6 -0.000011102 -0.000041907 -0.000240668 5 6 -0.000104372 0.000022463 -0.000164080 6 6 -0.000099780 0.000070527 0.000149189 7 1 0.000005278 0.000003509 0.000055218 8 1 0.000003791 -0.000003650 0.000032270 9 1 -0.000012968 0.000007209 -0.000027475 10 1 -0.000009572 0.000009886 0.000019959 11 16 0.000656758 -0.000003692 0.000202694 12 8 -0.000080686 -0.000205676 -0.000468545 13 8 -0.000286275 0.000379965 0.000721698 14 6 0.000002755 -0.000184331 -0.000373568 15 1 -0.000013415 -0.000047352 -0.000056509 16 1 -0.000008639 0.000018728 -0.000057416 17 6 0.000054241 -0.000063622 -0.000243694 18 1 0.000013418 -0.000001818 -0.000027794 19 1 0.000004280 -0.000006395 -0.000022183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721698 RMS 0.000191111 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 = 0.028054702 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10623 # 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 -3.207704 0.309040 -0.241897 2 6 0 -2.157789 1.203820 -0.020031 3 6 0 -0.872185 0.722541 0.251788 4 6 0 -0.633827 -0.666290 0.295771 5 6 0 -1.693147 -1.558426 0.068979 6 6 0 -2.973837 -1.069830 -0.197723 7 1 0 -4.207186 0.685178 -0.453114 8 1 0 -2.340669 2.276896 -0.063788 9 1 0 -1.518743 -2.632065 0.103299 10 1 0 -3.793591 -1.765493 -0.373141 11 16 0 1.970614 -0.271047 -0.463991 12 8 0 1.333972 1.290269 -0.472581 13 8 0 3.195691 -0.304006 0.333581 14 6 0 0.735436 -1.156226 0.580056 15 1 0 0.992095 -1.020109 1.651961 16 1 0 0.854057 -2.240235 0.401242 17 6 0 0.292639 1.653009 0.441174 18 1 0 0.683945 1.636578 1.476216 19 1 0 0.071360 2.701162 0.155275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 C 2.422676 1.399390 0.000000 4 C 2.804496 2.433003 1.409823 0.000000 5 C 2.424449 2.802466 2.431092 1.403388 0.000000 6 C 1.399260 2.422188 2.798499 2.425289 1.396432 7 H 1.088604 2.157911 3.408888 3.893095 3.409799 8 H 2.157761 1.089428 2.161494 3.421248 3.891864 9 H 3.409083 3.890707 3.419571 2.164346 1.088254 10 H 2.159670 3.408424 3.887861 3.411715 2.156435 11 S 5.215439 4.406364 3.095328 2.741636 3.919763 12 O 4.652187 3.522026 2.390429 2.879362 4.191873 13 O 6.458364 5.573000 4.196201 3.846802 5.054139 14 C 4.286136 3.781623 2.494388 1.481802 2.514156 15 H 4.794961 4.202759 2.910817 2.146640 3.163249 16 H 4.838423 4.594584 3.432243 2.168462 2.657727 17 C 3.811199 2.533590 1.502814 2.501725 3.794099 18 H 4.456367 3.240600 2.180878 2.903993 4.223616 19 H 4.078266 2.691072 2.194204 3.443365 4.611401 6 7 8 9 10 6 C 0.000000 7 H 2.160192 0.000000 8 H 3.408727 2.483753 0.000000 9 H 2.156035 4.305975 4.980098 0.000000 10 H 1.089364 2.486613 4.306691 2.480499 0.000000 11 S 5.015630 6.251376 5.023877 4.251098 5.955475 12 O 4.919637 5.574132 3.826687 4.884089 5.969881 13 O 6.239539 7.509991 6.121294 5.262963 7.175337 14 C 3.790925 5.374731 4.654384 2.736188 4.668177 15 H 4.376348 5.862753 4.992129 3.361706 5.249707 16 H 4.047392 5.907974 5.552208 2.423321 4.735577 17 C 4.300222 4.688803 2.752914 4.664453 5.389484 18 H 4.848308 5.343281 3.453971 4.995803 5.919674 19 H 4.859857 4.768677 2.458836 5.565468 5.930268 11 12 13 14 15 11 S 0.000000 12 O 1.686148 0.000000 13 O 1.462198 2.580235 0.000000 14 C 1.843703 2.729767 2.615317 0.000000 15 H 2.448642 3.157279 2.665852 1.110577 0.000000 16 H 2.423433 3.668562 3.039212 1.105044 1.752729 17 C 2.708674 1.432097 3.502741 2.847307 3.016754 18 H 3.009809 2.083332 3.373477 2.933515 2.680267 19 H 3.581157 1.994745 4.338695 3.937115 4.115299 16 17 18 19 16 H 0.000000 17 C 3.933718 0.000000 18 H 4.026685 1.106663 0.000000 19 H 5.009044 1.108751 1.803742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957963 0.6951168 0.5715312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614734258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.784261795709E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083063 0.000063520 0.000326829 2 6 -0.000004569 0.000005883 0.000211078 3 6 -0.000005782 -0.000031173 -0.000079274 4 6 -0.000009107 -0.000038132 -0.000220584 5 6 -0.000096724 0.000021960 -0.000149693 6 6 -0.000086652 0.000064333 0.000138245 7 1 0.000006851 0.000002396 0.000050944 8 1 0.000004293 -0.000004056 0.000029604 9 1 -0.000012273 0.000007275 -0.000025107 10 1 -0.000008100 0.000009074 0.000018492 11 16 0.000601067 -0.000001810 0.000201824 12 8 -0.000066816 -0.000189972 -0.000424674 13 8 -0.000288972 0.000349815 0.000649828 14 6 0.000005308 -0.000171403 -0.000344847 15 1 -0.000013026 -0.000044236 -0.000056059 16 1 -0.000008025 0.000021176 -0.000052906 17 6 0.000049719 -0.000057513 -0.000226783 18 1 0.000011972 -0.000001120 -0.000025851 19 1 0.000003899 -0.000006018 -0.000021066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649828 RMS 0.000175431 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 = 0.031061714 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37550 # 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 -3.210729 0.311491 -0.230529 2 6 0 -2.158516 1.204466 -0.012833 3 6 0 -0.871481 0.721264 0.249164 4 6 0 -0.634022 -0.667784 0.288004 5 6 0 -1.695644 -1.558116 0.063966 6 6 0 -2.977569 -1.067720 -0.193023 7 1 0 -4.211335 0.689168 -0.433461 8 1 0 -2.340661 2.277850 -0.051943 9 1 0 -1.521995 -2.632030 0.093376 10 1 0 -3.798918 -1.762147 -0.365811 11 16 0 1.977273 -0.271059 -0.462545 12 8 0 1.332028 1.285779 -0.483737 13 8 0 3.191277 -0.294995 0.352542 14 6 0 0.734785 -1.161971 0.567674 15 1 0 0.989372 -1.037274 1.641677 16 1 0 0.851279 -2.244450 0.378043 17 6 0 0.294452 1.651297 0.433341 18 1 0 0.689308 1.636435 1.467050 19 1 0 0.072801 2.699065 0.146380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397121 0.000000 3 C 2.422829 1.399494 0.000000 4 C 2.804866 2.433085 1.409734 0.000000 5 C 2.424384 2.802143 2.430868 1.403540 0.000000 6 C 1.399283 2.422013 2.798500 2.425603 1.396375 7 H 1.088593 2.157899 3.409051 3.893456 3.409754 8 H 2.157655 1.089430 2.161507 3.421248 3.891544 9 H 3.408966 3.890391 3.419360 2.164403 1.088261 10 H 2.159686 3.408270 3.887854 3.411989 2.156408 11 S 5.225758 4.414087 3.099457 2.745829 3.927346 12 O 4.652954 3.523103 2.389827 2.877038 4.189811 13 O 6.457049 5.567959 4.189210 3.843963 5.055765 14 C 4.286641 3.782618 2.495619 1.481913 2.513491 15 H 4.792199 4.203808 2.914502 2.145778 3.157493 16 H 4.837675 4.594200 3.432197 2.167972 2.656411 17 C 3.810787 2.532940 1.502758 2.502263 3.794371 18 H 4.455058 3.238326 2.181020 2.907022 4.226322 19 H 4.077271 2.690344 2.194067 3.443157 4.610616 6 7 8 9 10 6 C 0.000000 7 H 2.160242 0.000000 8 H 3.408576 2.483724 0.000000 9 H 2.155873 4.305864 4.979784 0.000000 10 H 1.089357 2.486687 4.306576 2.480308 0.000000 11 S 5.025711 6.262727 5.030913 4.257712 5.966328 12 O 4.918953 5.575602 3.828746 4.881366 5.969117 13 O 6.240946 7.508998 6.114367 5.267242 7.178537 14 C 3.790661 5.375229 4.655605 2.734792 4.667554 15 H 4.370775 5.859536 4.994749 3.353722 5.242439 16 H 4.046096 5.907175 5.551988 2.421505 4.733948 17 C 4.300175 4.688193 2.751707 4.664970 5.389427 18 H 4.849153 5.340933 3.449560 4.999664 5.920635 19 H 4.858870 4.767570 2.457957 5.564779 5.929162 11 12 13 14 15 11 S 0.000000 12 O 1.685389 0.000000 13 O 1.462446 2.579732 0.000000 14 C 1.843597 2.730136 2.613864 0.000000 15 H 2.447608 3.167234 2.657298 1.110787 0.000000 16 H 2.422545 3.665556 3.045754 1.105121 1.753030 17 C 2.707387 1.432200 3.490870 2.850686 3.028432 18 H 3.003452 2.083655 3.351477 2.939731 2.696155 19 H 3.580424 1.995013 4.328024 3.939963 4.127498 16 17 18 19 16 H 0.000000 17 C 3.935728 0.000000 18 H 4.034035 1.106656 0.000000 19 H 5.009794 1.108735 1.803727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999769 0.6943224 0.5709791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592058242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000127 -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) = -0.785138502439E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070828 0.000055882 0.000298374 2 6 0.000001153 0.000002809 0.000191501 3 6 -0.000005743 -0.000028040 -0.000074394 4 6 -0.000007356 -0.000034534 -0.000200834 5 6 -0.000089461 0.000021411 -0.000135008 6 6 -0.000074297 0.000058023 0.000127956 7 1 0.000008321 0.000001331 0.000046671 8 1 0.000004704 -0.000004402 0.000026859 9 1 -0.000011590 0.000007290 -0.000022687 10 1 -0.000006665 0.000008273 0.000017145 11 16 0.000547286 0.000000436 0.000200005 12 8 -0.000053397 -0.000173528 -0.000381064 13 8 -0.000288680 0.000318458 0.000578982 14 6 0.000007750 -0.000158422 -0.000316362 15 1 -0.000012668 -0.000041071 -0.000055793 16 1 -0.000007421 0.000023785 -0.000048327 17 6 0.000044880 -0.000051542 -0.000209367 18 1 0.000010511 -0.000000510 -0.000023830 19 1 0.000003502 -0.000005649 -0.000019828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578982 RMS 0.000159951 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 = 0.034716511 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64477 # 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 -3.213604 0.313888 -0.219129 2 6 0 -2.159111 1.205067 -0.005678 3 6 0 -0.870703 0.719977 0.246460 4 6 0 -0.634187 -0.669275 0.280214 5 6 0 -1.698116 -1.557804 0.059018 6 6 0 -2.981213 -1.065639 -0.188238 7 1 0 -4.215275 0.693080 -0.413760 8 1 0 -2.340486 2.278742 -0.040174 9 1 0 -1.525263 -2.631977 0.083564 10 1 0 -3.804150 -1.758836 -0.358341 11 16 0 1.983841 -0.271036 -0.461023 12 8 0 1.330265 1.281318 -0.494739 13 8 0 3.186461 -0.285984 0.371416 14 6 0 0.734149 -1.167762 0.555135 15 1 0 0.986640 -1.054761 1.631141 16 1 0 0.848506 -2.248548 0.354420 17 6 0 0.296267 1.649643 0.425402 18 1 0 0.694522 1.636529 1.457829 19 1 0 0.074207 2.696971 0.137200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397038 0.000000 3 C 2.422987 1.399600 0.000000 4 C 2.805235 2.433163 1.409645 0.000000 5 C 2.424315 2.801813 2.430645 1.403694 0.000000 6 C 1.399305 2.421835 2.798507 2.425919 1.396317 7 H 1.088583 2.157886 3.409219 3.893815 3.409705 8 H 2.157548 1.089434 2.161520 3.421243 3.891217 9 H 3.408847 3.890068 3.419149 2.164460 1.088268 10 H 2.159702 3.408115 3.887854 3.412266 2.156382 11 S 5.235846 4.421569 3.103395 2.749927 3.934847 12 O 4.653883 3.524307 2.389297 2.874793 4.187881 13 O 6.455185 5.562425 4.181884 3.840909 5.057095 14 C 4.287135 3.783620 2.496876 1.482031 2.512803 15 H 4.789442 4.204967 2.918349 2.144921 3.151593 16 H 4.836918 4.593788 3.432124 2.167485 2.655122 17 C 3.810361 2.532263 1.502704 2.502839 3.794670 18 H 4.453652 3.235929 2.181150 2.910150 4.229084 19 H 4.076243 2.689591 2.193923 3.442947 4.609810 6 7 8 9 10 6 C 0.000000 7 H 2.160291 0.000000 8 H 3.408422 2.483692 0.000000 9 H 2.155709 4.305751 4.979464 0.000000 10 H 1.089350 2.486762 4.306458 2.480117 0.000000 11 S 5.035630 6.273818 5.037686 4.264320 5.977034 12 O 4.918434 5.577239 3.830913 4.878765 5.968531 13 O 6.241897 7.507380 6.106911 5.271327 7.181259 14 C 3.790376 5.375713 4.656841 2.733359 4.666901 15 H 4.365102 5.856320 4.997530 3.345484 5.235020 16 H 4.044812 5.906365 5.551732 2.419744 4.732341 17 C 4.300138 4.687559 2.750453 4.665522 5.389379 18 H 4.849977 5.338450 3.444957 5.003618 5.921573 19 H 4.857853 4.766423 2.457055 5.564069 5.928021 11 12 13 14 15 11 S 0.000000 12 O 1.684666 0.000000 13 O 1.462694 2.579171 0.000000 14 C 1.843482 2.730491 2.612492 0.000000 15 H 2.446587 3.177217 2.648988 1.110995 0.000000 16 H 2.421670 3.662392 3.052536 1.105198 1.753347 17 C 2.706042 1.432297 3.478906 2.854180 3.040431 18 H 2.997189 2.083955 3.329580 2.946265 2.712639 19 H 3.579614 1.995270 4.317291 3.942887 4.140034 16 17 18 19 16 H 0.000000 17 C 3.937753 0.000000 18 H 4.041664 1.106655 0.000000 19 H 5.010477 1.108723 1.803715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038630 0.6935773 0.5704689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581959307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.785933014072E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059498 0.000048565 0.000269953 2 6 0.000006066 -0.000000113 0.000171707 3 6 -0.000006165 -0.000024901 -0.000069591 4 6 -0.000005793 -0.000031086 -0.000181329 5 6 -0.000082484 0.000020836 -0.000120274 6 6 -0.000062607 0.000051672 0.000118023 7 1 0.000009681 0.000000321 0.000042399 8 1 0.000005023 -0.000004689 0.000024084 9 1 -0.000010907 0.000007252 -0.000020255 10 1 -0.000005264 0.000007487 0.000015869 11 16 0.000495253 0.000002741 0.000197244 12 8 -0.000040774 -0.000156703 -0.000338229 13 8 -0.000285488 0.000286345 0.000509360 14 6 0.000010091 -0.000145403 -0.000287904 15 1 -0.000012335 -0.000037839 -0.000055681 16 1 -0.000006834 0.000026542 -0.000043650 17 6 0.000039859 -0.000045751 -0.000191492 18 1 0.000009071 0.000000012 -0.000021759 19 1 0.000003104 -0.000005289 -0.000018475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509360 RMS 0.000144722 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 = 0.039198720 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91404 # 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 -3.216333 0.316227 -0.207702 2 6 0 -2.159577 1.205619 0.001413 3 6 0 -0.869853 0.718679 0.243661 4 6 0 -0.634324 -0.670761 0.272394 5 6 0 -1.700565 -1.557493 0.054155 6 6 0 -2.984775 -1.063593 -0.183345 7 1 0 -4.219009 0.696906 -0.394018 8 1 0 -2.340146 2.279572 -0.028520 9 1 0 -1.528551 -2.631907 0.073895 10 1 0 -3.809295 -1.755568 -0.350685 11 16 0 1.990323 -0.270969 -0.459424 12 8 0 1.328696 1.276904 -0.505569 13 8 0 3.181244 -0.277002 0.390202 14 6 0 0.733530 -1.173599 0.542419 15 1 0 0.983898 -1.072590 1.620326 16 1 0 0.845738 -2.252513 0.330333 17 6 0 0.298073 1.648053 0.417361 18 1 0 0.699563 1.636863 1.448563 19 1 0 0.075566 2.694883 0.127740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396955 0.000000 3 C 2.423152 1.399708 0.000000 4 C 2.805603 2.433235 1.409554 0.000000 5 C 2.424241 2.801475 2.430422 1.403849 0.000000 6 C 1.399326 2.421655 2.798521 2.426239 1.396258 7 H 1.088572 2.157873 3.409391 3.894173 3.409653 8 H 2.157437 1.089438 2.161534 3.421234 3.890882 9 H 3.408724 3.889737 3.418937 2.164518 1.088276 10 H 2.159718 3.407958 3.887861 3.412547 2.156356 11 S 5.245706 4.428809 3.107143 2.753935 3.942279 12 O 4.654988 3.525643 2.388845 2.872642 4.186110 13 O 6.452783 5.556410 4.174236 3.837640 5.058127 14 C 4.287620 3.784631 2.498161 1.482155 2.512090 15 H 4.786695 4.206252 2.922370 2.144069 3.145532 16 H 4.836148 4.593342 3.432018 2.166998 2.653863 17 C 3.809923 2.531561 1.502651 2.503453 3.794996 18 H 4.452139 3.233403 2.181266 2.913376 4.231891 19 H 4.075185 2.688816 2.193773 3.442736 4.608987 6 7 8 9 10 6 C 0.000000 7 H 2.160341 0.000000 8 H 3.408264 2.483656 0.000000 9 H 2.155544 4.305636 4.979136 0.000000 10 H 1.089342 2.486840 4.306338 2.479926 0.000000 11 S 5.045401 6.284652 5.044193 4.270940 5.987606 12 O 4.918108 5.579056 3.833186 4.876314 5.968151 13 O 6.242393 7.505147 6.098946 5.275206 7.183502 14 C 3.790070 5.376183 4.658094 2.731883 4.666217 15 H 4.359321 5.853114 5.000495 3.336962 5.227432 16 H 4.043541 5.905541 5.551434 2.418046 4.730758 17 C 4.300112 4.686901 2.749150 4.666110 5.389342 18 H 4.850766 5.335820 3.440157 5.007654 5.922473 19 H 4.856810 4.765241 2.456128 5.563343 5.926850 11 12 13 14 15 11 S 0.000000 12 O 1.683981 0.000000 13 O 1.462941 2.578559 0.000000 14 C 1.843355 2.730836 2.611199 0.000000 15 H 2.445577 3.187231 2.640927 1.111202 0.000000 16 H 2.420808 3.659067 3.059546 1.105273 1.753679 17 C 2.704645 1.432388 3.466878 2.857793 3.052766 18 H 2.991036 2.084230 3.307831 2.953125 2.729741 19 H 3.578733 1.995514 4.306532 3.945887 4.152919 16 17 18 19 16 H 0.000000 17 C 3.939788 0.000000 18 H 4.049575 1.106661 0.000000 19 H 5.011082 1.108713 1.803705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074484 0.6928798 0.5699980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582582310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.786646222182E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049032 0.000041618 0.000241652 2 6 0.000010197 -0.000002839 0.000151993 3 6 -0.000006994 -0.000021739 -0.000064675 4 6 -0.000004398 -0.000027792 -0.000162011 5 6 -0.000075712 0.000020252 -0.000105697 6 6 -0.000051506 0.000045356 0.000108176 7 1 0.000010928 -0.000000628 0.000038142 8 1 0.000005252 -0.000004916 0.000021318 9 1 -0.000010218 0.000007170 -0.000017842 10 1 -0.000003890 0.000006720 0.000014621 11 16 0.000444921 0.000004827 0.000193593 12 8 -0.000029208 -0.000139809 -0.000296568 13 8 -0.000279560 0.000253920 0.000441125 14 6 0.000012344 -0.000132371 -0.000259351 15 1 -0.000012023 -0.000034520 -0.000055706 16 1 -0.000006263 0.000029433 -0.000038842 17 6 0.000034771 -0.000040180 -0.000173246 18 1 0.000007677 0.000000441 -0.000019670 19 1 0.000002715 -0.000004943 -0.000017012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444921 RMS 0.000129809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044779888 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18331 # 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 -3.218919 0.318503 -0.196250 2 6 0 -2.159915 1.206123 0.008422 3 6 0 -0.868935 0.717372 0.240757 4 6 0 -0.634433 -0.672242 0.264541 5 6 0 -1.702995 -1.557184 0.049392 6 6 0 -2.988256 -1.061586 -0.178327 7 1 0 -4.222538 0.700643 -0.374247 8 1 0 -2.339643 2.280337 -0.017011 9 1 0 -1.531859 -2.631823 0.064402 10 1 0 -3.814356 -1.752350 -0.342806 11 16 0 1.996720 -0.270851 -0.457748 12 8 0 1.327329 1.272554 -0.516214 13 8 0 3.175631 -0.268075 0.408898 14 6 0 0.732926 -1.179478 0.529509 15 1 0 0.981149 -1.090780 1.609206 16 1 0 0.842974 -2.256331 0.305746 17 6 0 0.299865 1.646529 0.409222 18 1 0 0.704412 1.637439 1.439262 19 1 0 0.076871 2.692805 0.118004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396871 0.000000 3 C 2.423323 1.399817 0.000000 4 C 2.805970 2.433300 1.409462 0.000000 5 C 2.424163 2.801128 2.430202 1.404007 0.000000 6 C 1.399347 2.421472 2.798543 2.426562 1.396198 7 H 1.088561 2.157860 3.409570 3.894529 3.409597 8 H 2.157323 1.089442 2.161547 3.421218 3.890539 9 H 3.408597 3.889398 3.418724 2.164575 1.088284 10 H 2.159736 3.407800 3.887876 3.412831 2.156329 11 S 5.255340 4.435807 3.110702 2.757858 3.949649 12 O 4.656282 3.527113 2.388474 2.870596 4.184518 13 O 6.449848 5.549927 4.166279 3.834159 5.058857 14 C 4.288094 3.785651 2.499475 1.482285 2.511352 15 H 4.783965 4.207678 2.926580 2.143223 3.139296 16 H 4.835364 4.592857 3.431875 2.166511 2.652637 17 C 3.809474 2.530833 1.502600 2.504106 3.795353 18 H 4.450507 3.230744 2.181366 2.916694 4.234733 19 H 4.074100 2.688018 2.193616 3.442523 4.608149 6 7 8 9 10 6 C 0.000000 7 H 2.160390 0.000000 8 H 3.408103 2.483615 0.000000 9 H 2.155378 4.305519 4.978801 0.000000 10 H 1.089335 2.486921 4.306215 2.479735 0.000000 11 S 5.055030 6.295232 5.050431 4.277580 5.998054 12 O 4.917993 5.581063 3.835559 4.874037 5.968002 13 O 6.242435 7.502308 6.090488 5.278867 7.185266 14 C 3.789740 5.376640 4.659365 2.730363 4.665501 15 H 4.353424 5.849926 5.003665 3.328129 5.219664 16 H 4.042286 5.904702 5.551088 2.416418 4.729201 17 C 4.300098 4.686220 2.747797 4.666735 5.389318 18 H 4.851508 5.333033 3.435159 5.011761 5.923319 19 H 4.855746 4.764025 2.455177 5.562603 5.925656 11 12 13 14 15 11 S 0.000000 12 O 1.683331 0.000000 13 O 1.463186 2.577904 0.000000 14 C 1.843218 2.731174 2.609982 0.000000 15 H 2.444579 3.197280 2.633123 1.111408 0.000000 16 H 2.419955 3.655578 3.066772 1.105348 1.754028 17 C 2.703201 1.432470 3.454813 2.861525 3.065448 18 H 2.985009 2.084480 3.286268 2.960318 2.747479 19 H 3.577788 1.995743 4.295782 3.948964 4.166163 16 17 18 19 16 H 0.000000 17 C 3.941826 0.000000 18 H 4.057771 1.106673 0.000000 19 H 5.011598 1.108705 1.803699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107266 0.6922289 0.5695645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592447617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.787279256489E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039392 0.000035091 0.000213574 2 6 0.000013555 -0.000005332 0.000132602 3 6 -0.000008169 -0.000018580 -0.000059504 4 6 -0.000003133 -0.000024629 -0.000142856 5 6 -0.000069119 0.000019667 -0.000091469 6 6 -0.000040936 0.000039134 0.000098231 7 1 0.000012056 -0.000001512 0.000033914 8 1 0.000005393 -0.000005087 0.000018595 9 1 -0.000009519 0.000007050 -0.000015485 10 1 -0.000002545 0.000005979 0.000013361 11 16 0.000396261 0.000006479 0.000189083 12 8 -0.000018883 -0.000123117 -0.000256405 13 8 -0.000271039 0.000221600 0.000374467 14 6 0.000014503 -0.000119367 -0.000230615 15 1 -0.000011731 -0.000031102 -0.000055850 16 1 -0.000005710 0.000032444 -0.000033884 17 6 0.000029709 -0.000034875 -0.000154719 18 1 0.000006352 0.000000778 -0.000017589 19 1 0.000002347 -0.000004617 -0.000015451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396261 RMS 0.000115278 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 = 0.051844408 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45258 # 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 -3.221361 0.320715 -0.184781 2 6 0 -2.160129 1.206577 0.015334 3 6 0 -0.867950 0.716057 0.237742 4 6 0 -0.634516 -0.673716 0.256654 5 6 0 -1.705404 -1.556879 0.044744 6 6 0 -2.991658 -1.059623 -0.173168 7 1 0 -4.225863 0.704286 -0.354457 8 1 0 -2.338981 2.281037 -0.005673 9 1 0 -1.535186 -2.631727 0.055110 10 1 0 -3.819334 -1.749188 -0.334679 11 16 0 2.003034 -0.270678 -0.455994 12 8 0 1.326170 1.268282 -0.526665 13 8 0 3.169624 -0.259228 0.427500 14 6 0 0.732339 -1.185395 0.516390 15 1 0 0.978393 -1.109342 1.597757 16 1 0 0.840216 -2.259983 0.280632 17 6 0 0.301638 1.645076 0.400988 18 1 0 0.709056 1.638259 1.429935 19 1 0 0.078112 2.690740 0.107999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.423502 1.399929 0.000000 4 C 2.806336 2.433358 1.409367 0.000000 5 C 2.424080 2.800772 2.429982 1.404167 0.000000 6 C 1.399367 2.421287 2.798575 2.426889 1.396137 7 H 1.088550 2.157846 3.409753 3.894883 3.409536 8 H 2.157206 1.089447 2.161561 3.421196 3.890188 9 H 3.408467 3.889051 3.418511 2.164633 1.088293 10 H 2.159755 3.407641 3.887900 3.413119 2.156303 11 S 5.264751 4.442562 3.114075 2.761698 3.956964 12 O 4.657768 3.528718 2.388186 2.868664 4.183119 13 O 6.446387 5.542989 4.158027 3.830466 5.059279 14 C 4.288560 3.786681 2.500817 1.482421 2.510586 15 H 4.781259 4.209259 2.930991 2.142383 3.132875 16 H 4.834565 4.592330 3.431688 2.166023 2.651449 17 C 3.809013 2.530080 1.502552 2.504798 3.795740 18 H 4.448753 3.227951 2.181451 2.920102 4.237602 19 H 4.072992 2.687201 2.193454 3.442310 4.607298 6 7 8 9 10 6 C 0.000000 7 H 2.160440 0.000000 8 H 3.407939 2.483570 0.000000 9 H 2.155211 4.305400 4.978457 0.000000 10 H 1.089327 2.487005 4.306090 2.479544 0.000000 11 S 5.064521 6.305555 5.056396 4.284248 6.008384 12 O 4.918103 5.583263 3.838026 4.871949 5.968098 13 O 6.242021 7.498869 6.081555 5.282297 7.186545 14 C 3.789388 5.377084 4.660655 2.728796 4.664751 15 H 4.347408 5.846766 5.007058 3.318961 5.211708 16 H 4.041046 5.903845 5.550688 2.414868 4.727676 17 C 4.300099 4.685515 2.746396 4.667398 5.389308 18 H 4.852194 5.330083 3.429966 5.015929 5.924101 19 H 4.854664 4.762779 2.454204 5.561851 5.924442 11 12 13 14 15 11 S 0.000000 12 O 1.682717 0.000000 13 O 1.463429 2.577215 0.000000 14 C 1.843068 2.731506 2.608840 0.000000 15 H 2.443591 3.207368 2.625584 1.111612 0.000000 16 H 2.419111 3.651922 3.074205 1.105423 1.754391 17 C 2.701718 1.432543 3.442735 2.865377 3.078486 18 H 2.979118 2.084705 3.264923 2.967848 2.765866 19 H 3.576788 1.995955 4.285071 3.952115 4.179774 16 17 18 19 16 H 0.000000 17 C 3.943861 0.000000 18 H 4.066250 1.106692 0.000000 19 H 5.012012 1.108701 1.803696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136911 0.6916236 0.5691671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610414893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.787833489348E-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 -0.000030564 0.000028999 0.000185829 2 6 0.000016191 -0.000007568 0.000113755 3 6 -0.000009645 -0.000015422 -0.000054005 4 6 -0.000001984 -0.000021621 -0.000123878 5 6 -0.000062664 0.000019096 -0.000077751 6 6 -0.000030892 0.000033078 0.000088044 7 1 0.000013065 -0.000002326 0.000029733 8 1 0.000005451 -0.000005206 0.000015950 9 1 -0.000008809 0.000006897 -0.000013210 10 1 -0.000001231 0.000005270 0.000012069 11 16 0.000349302 0.000007534 0.000183753 12 8 -0.000009920 -0.000106860 -0.000217981 13 8 -0.000260097 0.000189769 0.000309568 14 6 0.000016563 -0.000106450 -0.000201656 15 1 -0.000011456 -0.000027579 -0.000056096 16 1 -0.000005176 0.000035555 -0.000028763 17 6 0.000024754 -0.000029873 -0.000136020 18 1 0.000005108 0.000001021 -0.000015538 19 1 0.000002006 -0.000004315 -0.000013803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349302 RMS 0.000101211 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 = 0.060969627 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72185 # 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 -3.223660 0.322858 -0.173301 2 6 0 -2.160222 1.206980 0.022138 3 6 0 -0.866903 0.714736 0.234611 4 6 0 -0.634574 -0.675180 0.248735 5 6 0 -1.707793 -1.556579 0.040226 6 6 0 -2.994978 -1.057707 -0.167859 7 1 0 -4.228984 0.707830 -0.334664 8 1 0 -2.338165 2.281674 0.005471 9 1 0 -1.538529 -2.631622 0.046043 10 1 0 -3.824225 -1.746090 -0.326283 11 16 0 2.009265 -0.270447 -0.454161 12 8 0 1.325223 1.264097 -0.536914 13 8 0 3.163227 -0.250482 0.446006 14 6 0 0.731767 -1.191345 0.503052 15 1 0 0.975634 -1.128286 1.585957 16 1 0 0.837461 -2.263450 0.254970 17 6 0 0.303385 1.643698 0.392665 18 1 0 0.713484 1.639324 1.420587 19 1 0 0.079284 2.688691 0.097733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396700 0.000000 3 C 2.423689 1.400044 0.000000 4 C 2.806699 2.433408 1.409270 0.000000 5 C 2.423991 2.800407 2.429765 1.404329 0.000000 6 C 1.399388 2.421101 2.798615 2.427218 1.396073 7 H 1.088539 2.157832 3.409943 3.895235 3.409472 8 H 2.157086 1.089453 2.161576 3.421167 3.889828 9 H 3.408332 3.888694 3.418297 2.164691 1.088302 10 H 2.159774 3.407481 3.887933 3.413410 2.156277 11 S 5.273935 4.449075 3.117264 2.765457 3.964223 12 O 4.659451 3.530456 2.387983 2.866852 4.181924 13 O 6.442405 5.535609 4.149492 3.826562 5.059385 14 C 4.289017 3.787722 2.502189 1.482562 2.509792 15 H 4.778585 4.211008 2.935610 2.141550 3.126260 16 H 4.833747 4.591754 3.431453 2.165532 2.650302 17 C 3.808541 2.529302 1.502506 2.505529 3.796159 18 H 4.446872 3.225022 2.181518 2.923597 4.240492 19 H 4.071863 2.686367 2.193286 3.442095 4.606438 6 7 8 9 10 6 C 0.000000 7 H 2.160490 0.000000 8 H 3.407773 2.483520 0.000000 9 H 2.155042 4.305279 4.978106 0.000000 10 H 1.089320 2.487091 4.305962 2.479354 0.000000 11 S 5.073874 6.315620 5.062088 4.290943 6.018594 12 O 4.918447 5.585656 3.840580 4.870066 5.968450 13 O 6.241149 7.494838 6.072166 5.285481 7.187333 14 C 3.789012 5.377516 4.661966 2.727178 4.663968 15 H 4.341269 5.843643 5.010691 3.309437 5.203556 16 H 4.039826 5.902969 5.550226 2.413407 4.726186 17 C 4.300114 4.684787 2.744945 4.668100 5.389314 18 H 4.852817 5.326967 3.424578 5.020151 5.924811 19 H 4.853569 4.761508 2.453210 5.561090 5.923213 11 12 13 14 15 11 S 0.000000 12 O 1.682138 0.000000 13 O 1.463670 2.576498 0.000000 14 C 1.842908 2.731833 2.607772 0.000000 15 H 2.442614 3.217498 2.618318 1.111814 0.000000 16 H 2.418274 3.648093 3.081837 1.105498 1.754770 17 C 2.700202 1.432607 3.430665 2.869349 3.091886 18 H 2.973374 2.084904 3.243827 2.975716 2.784911 19 H 3.575739 1.996147 4.274428 3.955337 4.193753 16 17 18 19 16 H 0.000000 17 C 3.945885 0.000000 18 H 4.075006 1.106718 0.000000 19 H 5.012311 1.108700 1.803698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163357 0.6910636 0.5688048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635651432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310531763E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022537 0.000023358 0.000158537 2 6 0.000018147 -0.000009530 0.000095623 3 6 -0.000011372 -0.000012280 -0.000048141 4 6 -0.000000936 -0.000018783 -0.000105119 5 6 -0.000056337 0.000018546 -0.000064688 6 6 -0.000021381 0.000027255 0.000077538 7 1 0.000013951 -0.000003068 0.000025617 8 1 0.000005430 -0.000005276 0.000013408 9 1 -0.000008091 0.000006719 -0.000011037 10 1 0.000000046 0.000004598 0.000010728 11 16 0.000304091 0.000007893 0.000177652 12 8 -0.000002390 -0.000091228 -0.000181478 13 8 -0.000246907 0.000158764 0.000246610 14 6 0.000018520 -0.000093688 -0.000172475 15 1 -0.000011201 -0.000023945 -0.000056427 16 1 -0.000004661 0.000038745 -0.000023470 17 6 0.000019975 -0.000025212 -0.000117258 18 1 0.000003955 0.000001172 -0.000013538 19 1 0.000001698 -0.000004040 -0.000012081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304091 RMS 0.000087705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073047591 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99112 # 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 -3.225816 0.324931 -0.161816 2 6 0 -2.160195 1.207335 0.028825 3 6 0 -0.865795 0.713413 0.231365 4 6 0 -0.634605 -0.676631 0.240787 5 6 0 -1.710156 -1.556287 0.035848 6 6 0 -2.998215 -1.055844 -0.162394 7 1 0 -4.231900 0.711272 -0.314882 8 1 0 -2.337200 2.282247 0.016407 9 1 0 -1.541883 -2.631510 0.037223 10 1 0 -3.829024 -1.743060 -0.317607 11 16 0 2.015411 -0.270156 -0.452250 12 8 0 1.324487 1.260011 -0.546958 13 8 0 3.156444 -0.241858 0.464411 14 6 0 0.731212 -1.197322 0.489486 15 1 0 0.972876 -1.147617 1.573785 16 1 0 0.834712 -2.266712 0.228743 17 6 0 0.305104 1.642398 0.384256 18 1 0 0.717692 1.640636 1.411225 19 1 0 0.080383 2.686661 0.087211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396613 0.000000 3 C 2.423882 1.400162 0.000000 4 C 2.807061 2.433450 1.409170 0.000000 5 C 2.423897 2.800033 2.429549 1.404494 0.000000 6 C 1.399407 2.420912 2.798665 2.427552 1.396008 7 H 1.088528 2.157817 3.410140 3.895584 3.409403 8 H 2.156962 1.089459 2.161592 3.421131 3.889460 9 H 3.408194 3.888329 3.418083 2.164750 1.088312 10 H 2.159796 3.407320 3.887975 3.413706 2.156250 11 S 5.282892 4.455345 3.120271 2.769135 3.971426 12 O 4.661326 3.532323 2.387864 2.865164 4.180939 13 O 6.437907 5.527798 4.140684 3.822445 5.059169 14 C 4.289466 3.788775 2.503591 1.482709 2.508968 15 H 4.775953 4.212937 2.940448 2.140726 3.119443 16 H 4.832911 4.591125 3.431162 2.165039 2.649201 17 C 3.808059 2.528500 1.502463 2.506299 3.796610 18 H 4.444862 3.221958 2.181569 2.927176 4.243398 19 H 4.070716 2.685517 2.193112 3.441878 4.605569 6 7 8 9 10 6 C 0.000000 7 H 2.160540 0.000000 8 H 3.407603 2.483466 0.000000 9 H 2.154872 4.305155 4.977747 0.000000 10 H 1.089312 2.487180 4.305833 2.479165 0.000000 11 S 5.083087 6.325423 5.067507 4.297665 6.028681 12 O 4.919026 5.588238 3.843214 4.868396 5.969062 13 O 6.239814 7.490219 6.062338 5.288403 7.187623 14 C 3.788613 5.377938 4.663299 2.725509 4.663151 15 H 4.335009 5.840568 5.014578 3.299542 5.195206 16 H 4.038628 5.902074 5.549697 2.412045 4.724737 17 C 4.300145 4.684037 2.743446 4.668841 5.389337 18 H 4.853374 5.323686 3.418998 5.024419 5.925444 19 H 4.852463 4.760212 2.452197 5.560322 5.921973 11 12 13 14 15 11 S 0.000000 12 O 1.681594 0.000000 13 O 1.463907 2.575761 0.000000 14 C 1.842735 2.732156 2.606778 0.000000 15 H 2.441646 3.227670 2.611336 1.112014 0.000000 16 H 2.417445 3.644086 3.089662 1.105574 1.755164 17 C 2.698658 1.432662 3.418623 2.873438 3.105653 18 H 2.967783 2.085080 3.223003 2.983922 2.804621 19 H 3.574649 1.996320 4.263878 3.958627 4.208103 16 17 18 19 16 H 0.000000 17 C 3.947886 0.000000 18 H 4.084032 1.106751 0.000000 19 H 5.012478 1.108702 1.803703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186549 0.6905487 0.5684771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667587798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.788712226843E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015305 0.000018181 0.000131807 2 6 0.000019463 -0.000011216 0.000078338 3 6 -0.000013296 -0.000009178 -0.000041908 4 6 0.000000020 -0.000016123 -0.000086625 5 6 -0.000050156 0.000018024 -0.000052394 6 6 -0.000012413 0.000021711 0.000066686 7 1 0.000014713 -0.000003737 0.000021610 8 1 0.000005341 -0.000005303 0.000010979 9 1 -0.000007366 0.000006519 -0.000008994 10 1 0.000001282 0.000003969 0.000009321 11 16 0.000260630 0.000007532 0.000170818 12 8 0.000003713 -0.000076411 -0.000147011 13 8 -0.000231630 0.000128879 0.000185799 14 6 0.000020386 -0.000081140 -0.000143137 15 1 -0.000010969 -0.000020201 -0.000056829 16 1 -0.000004165 0.000041991 -0.000018004 17 6 0.000015427 -0.000020928 -0.000098555 18 1 0.000002897 0.000001227 -0.000011603 19 1 0.000001428 -0.000003795 -0.000010298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260630 RMS 0.000074879 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 = 0.089542072 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26039 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058476 0.273196 -0.575739 2 6 0 -2.180805 1.198885 -0.125866 3 6 0 -0.934254 0.819754 0.535311 4 6 0 -0.632035 -0.606598 0.667677 5 6 0 -1.614087 -1.555141 0.141622 6 6 0 -2.765920 -1.139739 -0.433613 7 1 0 -3.995347 0.552707 -1.052538 8 1 0 -2.378110 2.266440 -0.230880 9 1 0 -1.384792 -2.614256 0.252854 10 1 0 -3.505516 -1.848114 -0.807164 11 16 0 1.942544 -0.165592 -0.591577 12 8 0 1.424263 1.184662 -0.548316 13 8 0 3.208501 -0.653029 -0.150427 14 6 0 0.573406 -1.047274 1.138207 15 1 0 1.201639 -0.464623 1.803868 16 1 0 0.834460 -2.097553 1.157539 17 6 0 -0.021106 1.772349 0.884810 18 1 0 0.820887 1.595913 1.544075 19 1 0 -0.134869 2.813612 0.607963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352624 0.000000 3 C 2.458755 1.461090 0.000000 4 C 2.864914 2.507622 1.464014 0.000000 5 C 2.437967 2.824425 2.501457 1.463179 0.000000 6 C 1.449888 2.430274 2.851916 2.459785 1.352839 7 H 1.087746 2.137482 3.458738 3.951581 3.396976 8 H 2.134209 1.090702 2.182812 3.480018 3.914968 9 H 3.438774 3.913708 3.474938 2.183899 1.089346 10 H 2.180219 3.391641 3.940957 3.460261 2.136243 11 S 5.020257 4.368145 3.242953 2.899769 3.888193 12 O 4.574546 3.629764 2.621070 2.985903 4.148988 13 O 6.349314 5.698668 4.449915 3.926980 4.914921 14 C 4.227507 3.772106 2.474331 1.366997 2.456875 15 H 4.935127 4.234626 2.796587 2.161816 3.446825 16 H 4.876439 4.648167 3.467880 2.147911 2.705860 17 C 3.688669 2.452474 1.365073 2.465718 3.763257 18 H 4.614396 3.457816 2.168075 2.780308 4.221980 19 H 4.049980 2.707712 2.149364 3.456671 4.635899 6 7 8 9 10 6 C 0.000000 7 H 2.181498 0.000000 8 H 3.434175 2.495488 0.000000 9 H 2.133765 4.306821 5.004186 0.000000 10 H 1.090109 2.462536 4.304963 2.491603 0.000000 11 S 4.810774 5.998915 4.971209 4.216655 5.706024 12 O 4.793082 5.479578 3.965987 4.792123 5.793742 13 O 6.000899 7.359554 6.303967 5.010727 6.851099 14 C 3.691919 5.313455 4.643979 2.659666 4.589490 15 H 4.604739 6.016866 4.941002 3.703538 5.557773 16 H 4.051161 5.935938 5.593992 2.451636 4.770500 17 C 4.213371 4.586440 2.654120 4.636951 5.302041 18 H 4.925467 5.570169 3.719361 4.925220 6.008944 19 H 4.861717 4.772027 2.456661 5.581233 5.924148 11 12 13 14 15 11 S 0.000000 12 O 1.446952 0.000000 13 O 1.426484 2.592090 0.000000 14 C 2.375721 2.924013 2.959684 0.000000 15 H 2.525177 2.881402 2.807537 1.085018 0.000000 16 H 2.831912 3.745763 3.071399 1.082409 1.794163 17 C 3.129098 2.118566 4.169477 2.892737 2.709948 18 H 2.986975 2.216144 3.691853 2.685594 2.111462 19 H 3.824943 2.534038 4.875538 3.960966 3.736745 16 17 18 19 16 H 0.000000 17 C 3.972721 0.000000 18 H 3.713662 1.083841 0.000000 19 H 5.035987 1.083428 1.809023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973512 0.6881808 0.5905105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9608957938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= 0.008554 0.007191 0.006250 Rot= 0.999979 0.005720 0.002458 -0.001787 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387198356458E-02 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090404 -0.000129964 -0.000125805 2 6 -0.000124845 0.000082105 0.000059853 3 6 -0.000483979 -0.000070843 0.000209966 4 6 -0.000389088 0.000072266 0.000134923 5 6 0.000056283 -0.000053328 -0.000015940 6 6 -0.000078318 0.000008760 -0.000124074 7 1 0.000001319 -0.000012082 -0.000024847 8 1 -0.000022657 0.000002389 -0.000011668 9 1 -0.000000621 -0.000007181 -0.000016546 10 1 0.000001695 -0.000001185 -0.000015594 11 16 0.001739800 0.000020251 -0.001571913 12 8 0.001259535 0.000166546 -0.001505253 13 8 0.000157841 -0.000419732 -0.000112550 14 6 -0.000564553 -0.000327642 0.001382227 15 1 -0.000081138 -0.000061775 -0.000018702 16 1 -0.000088038 -0.000033200 0.000156413 17 6 -0.000921819 0.000625310 0.001405622 18 1 -0.000164322 0.000089940 -0.000072129 19 1 -0.000206691 0.000049364 0.000266018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739800 RMS 0.000528158 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 = 0.000003345 at pt 18 Maximum DWI gradient std dev = 0.071212084 at pt 20 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -3.059097 0.273250 -0.576973 2 6 0 -2.183875 1.199165 -0.125941 3 6 0 -0.936502 0.822333 0.538797 4 6 0 -0.632810 -0.607401 0.670754 5 6 0 -1.614932 -1.555859 0.140553 6 6 0 -2.765769 -1.140840 -0.434696 7 1 0 -3.995475 0.551246 -1.055781 8 1 0 -2.381317 2.266681 -0.231561 9 1 0 -1.384785 -2.614937 0.251049 10 1 0 -3.505293 -1.848627 -0.809355 11 16 0 1.949377 -0.164018 -0.598185 12 8 0 1.436153 1.183148 -0.560910 13 8 0 3.209920 -0.656766 -0.151444 14 6 0 0.563146 -1.050526 1.152995 15 1 0 1.201298 -0.462213 1.803355 16 1 0 0.825287 -2.100317 1.174086 17 6 0 -0.036337 1.777474 0.900052 18 1 0 0.819743 1.599020 1.539497 19 1 0 -0.157389 2.820884 0.635618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351578 0.000000 3 C 2.460050 1.462812 0.000000 4 C 2.866922 2.510819 1.467577 0.000000 5 C 2.438462 2.825752 2.504927 1.464667 0.000000 6 C 1.451185 2.430958 2.854462 2.460913 1.351880 7 H 1.087815 2.136889 3.460271 3.953594 3.396776 8 H 2.133650 1.090747 2.183365 3.483073 3.916328 9 H 3.439560 3.915105 3.478302 2.184450 1.089415 10 H 2.180701 3.391495 3.943378 3.461579 2.135768 11 S 5.027571 4.377792 3.254830 2.911097 3.897083 12 O 4.586441 3.646102 2.639893 3.000611 4.159726 13 O 6.351896 5.704223 4.456118 3.930015 4.916587 14 C 4.226799 3.773979 2.476649 1.363535 2.454470 15 H 4.935366 4.235771 2.796311 2.160512 3.448495 16 H 4.877343 4.650991 3.471221 2.146669 2.705419 17 C 3.685291 2.449290 1.361285 2.469005 3.765621 18 H 4.613298 3.457643 2.165420 2.780812 4.223499 19 H 4.047311 2.704919 2.147230 3.461271 4.639547 6 7 8 9 10 6 C 0.000000 7 H 2.181989 0.000000 8 H 3.435152 2.495508 0.000000 9 H 2.133149 4.306764 5.005615 0.000000 10 H 1.090058 2.461786 4.304988 2.491635 0.000000 11 S 4.818040 6.005186 4.979721 4.224316 5.712787 12 O 4.803436 5.490608 3.981908 4.800252 5.802695 13 O 6.001951 7.361714 6.309904 5.010764 6.851823 14 C 3.689254 5.312758 4.646582 2.656186 4.586936 15 H 4.605108 6.017325 4.941951 3.705631 5.558812 16 H 4.050242 5.936568 5.597216 2.449745 4.769834 17 C 4.212826 4.582978 2.649302 4.640344 5.301352 18 H 4.925462 5.569526 3.718764 4.927218 6.009103 19 H 4.862559 4.768961 2.450509 5.585924 5.924588 11 12 13 14 15 11 S 0.000000 12 O 1.442097 0.000000 13 O 1.425254 2.588280 0.000000 14 C 2.402950 2.947696 2.976915 0.000000 15 H 2.532970 2.890003 2.809564 1.084581 0.000000 16 H 2.855483 3.763577 3.086640 1.082231 1.794644 17 C 3.155498 2.157745 4.191581 2.901887 2.713650 18 H 2.992334 2.228143 3.696051 2.689855 2.112791 19 H 3.856212 2.579387 4.904313 3.971734 3.740103 16 17 18 19 16 H 0.000000 17 C 3.981803 0.000000 18 H 3.717344 1.083333 0.000000 19 H 5.047160 1.083182 1.806859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828939 0.6852817 0.5889591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5783217041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000381 0.000091 0.000336 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) = -0.422929954880E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119318 -0.000100139 -0.000188925 2 6 -0.000333128 0.000067077 0.000062801 3 6 -0.000534837 0.000120049 0.000422931 4 6 -0.000353885 0.000025778 0.000338480 5 6 -0.000022516 -0.000080325 -0.000084592 6 6 -0.000043126 -0.000073785 -0.000187536 7 1 0.000001101 -0.000018490 -0.000039021 8 1 -0.000038666 0.000001834 -0.000009268 9 1 0.000000566 -0.000007791 -0.000022977 10 1 0.000004295 -0.000005116 -0.000028188 11 16 0.002647496 0.000336908 -0.002447738 12 8 0.002052762 -0.000005715 -0.002300166 13 8 0.000258119 -0.000715444 -0.000190221 14 6 -0.001163394 -0.000417057 0.002060572 15 1 -0.000065571 -0.000028265 -0.000001100 16 1 -0.000125368 -0.000038308 0.000224739 17 6 -0.001748875 0.000803472 0.002083714 18 1 -0.000130219 0.000087368 -0.000062615 19 1 -0.000285434 0.000047953 0.000369109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647496 RMS 0.000820086 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038889405 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53837 # 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 -3.059839 0.273109 -0.578313 2 6 0 -2.187112 1.199359 -0.125714 3 6 0 -0.939193 0.824658 0.542420 4 6 0 -0.634000 -0.607924 0.673898 5 6 0 -1.615738 -1.556442 0.139581 6 6 0 -2.765651 -1.141899 -0.435998 7 1 0 -3.995567 0.549710 -1.059332 8 1 0 -2.384834 2.266800 -0.231928 9 1 0 -1.384625 -2.615462 0.249183 10 1 0 -3.504807 -1.849277 -0.812013 11 16 0 1.956526 -0.162523 -0.604971 12 8 0 1.447829 1.182139 -0.573467 13 8 0 3.211482 -0.660948 -0.152496 14 6 0 0.553031 -1.053271 1.167862 15 1 0 1.199917 -0.459946 1.804218 16 1 0 0.815419 -2.102773 1.191789 17 6 0 -0.051051 1.782304 0.915056 18 1 0 0.817484 1.602518 1.536396 19 1 0 -0.180390 2.827776 0.663909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350717 0.000000 3 C 2.461176 1.464277 0.000000 4 C 2.868614 2.513526 1.470619 0.000000 5 C 2.438863 2.826887 2.507913 1.465944 0.000000 6 C 1.452256 2.431557 2.856676 2.461897 1.351087 7 H 1.087876 2.136398 3.461593 3.955293 3.396595 8 H 2.133171 1.090782 2.183865 3.485683 3.917488 9 H 3.440194 3.916299 3.481210 2.184956 1.089472 10 H 2.181086 3.391388 3.945477 3.462719 2.135384 11 S 5.035316 4.387955 3.267449 2.923134 3.906206 12 O 4.598416 3.662455 2.659111 3.015669 4.170576 13 O 6.354781 5.710190 4.462963 3.933633 4.918259 14 C 4.226256 3.775721 2.478816 1.360653 2.452367 15 H 4.935518 4.236732 2.796092 2.159345 3.449816 16 H 4.878084 4.653503 3.474219 2.145600 2.704838 17 C 3.682475 2.446586 1.358212 2.472079 3.767868 18 H 4.612261 3.457274 2.163092 2.781503 4.225008 19 H 4.044832 2.702255 2.145466 3.465529 4.642899 6 7 8 9 10 6 C 0.000000 7 H 2.182379 0.000000 8 H 3.435971 2.495487 0.000000 9 H 2.132627 4.306686 5.006833 0.000000 10 H 1.090010 2.461129 4.304990 2.491655 0.000000 11 S 4.825629 6.011750 4.988805 4.231995 5.719630 12 O 4.813883 5.501508 3.997805 4.808464 5.811626 13 O 6.003150 7.364075 6.316389 5.010556 6.852417 14 C 3.686988 5.312221 4.649015 2.653097 4.584712 15 H 4.605362 6.017672 4.942820 3.707323 5.559616 16 H 4.049325 5.937070 5.600157 2.447764 4.769050 17 C 4.212525 4.580033 2.645156 4.643507 5.300904 18 H 4.925548 5.568812 3.717940 4.929255 6.009335 19 H 4.863300 4.765996 2.444748 5.590261 5.924941 11 12 13 14 15 11 S 0.000000 12 O 1.438012 0.000000 13 O 1.424104 2.585470 0.000000 14 C 2.430261 2.971523 2.994098 0.000000 15 H 2.542658 2.900223 2.813455 1.084179 0.000000 16 H 2.880112 3.782422 3.102754 1.082069 1.794934 17 C 3.181697 2.196028 4.213462 2.910208 2.717207 18 H 2.999707 2.241780 3.702278 2.694247 2.114649 19 H 3.888232 2.624941 4.933812 3.981758 3.743616 16 17 18 19 16 H 0.000000 17 C 3.990135 0.000000 18 H 3.721282 1.082931 0.000000 19 H 5.057727 1.082965 1.805060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684711 0.6822812 0.5873608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1884075469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.470615799890E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-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=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154152 -0.000113680 -0.000238929 2 6 -0.000471738 0.000047995 0.000109837 3 6 -0.000627588 0.000191529 0.000556645 4 6 -0.000396934 0.000034099 0.000456621 5 6 -0.000058687 -0.000075298 -0.000106621 6 6 -0.000030697 -0.000112654 -0.000254349 7 1 0.000001332 -0.000022829 -0.000050561 8 1 -0.000051394 0.000000174 -0.000003823 9 1 0.000003062 -0.000006191 -0.000027134 10 1 0.000009138 -0.000008898 -0.000040691 11 16 0.003260137 0.000467504 -0.002991984 12 8 0.002433535 0.000010771 -0.002718083 13 8 0.000339088 -0.000963957 -0.000235876 14 6 -0.001456152 -0.000391151 0.002443058 15 1 -0.000072231 -0.000012379 0.000022651 16 1 -0.000152064 -0.000034709 0.000272837 17 6 -0.002116538 0.000856586 0.002420723 18 1 -0.000128718 0.000088766 -0.000041862 19 1 -0.000329396 0.000044320 0.000427539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260137 RMS 0.000986700 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021730531 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80758 # 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 -3.060726 0.272764 -0.579772 2 6 0 -2.190600 1.199452 -0.125130 3 6 0 -0.942369 0.826759 0.546225 4 6 0 -0.635623 -0.608161 0.677173 5 6 0 -1.616517 -1.556880 0.138710 6 6 0 -2.765542 -1.142938 -0.437571 7 1 0 -3.995654 0.548073 -1.063204 8 1 0 -2.388789 2.266787 -0.231822 9 1 0 -1.384297 -2.615812 0.247287 10 1 0 -3.503988 -1.850100 -0.815251 11 16 0 1.964027 -0.161064 -0.611949 12 8 0 1.459305 1.181608 -0.585936 13 8 0 3.213164 -0.665669 -0.153599 14 6 0 0.543058 -1.055373 1.182791 15 1 0 1.197469 -0.457572 1.806453 16 1 0 0.805040 -2.104727 1.210522 17 6 0 -0.065220 1.786749 0.929771 18 1 0 0.814097 1.606173 1.534884 19 1 0 -0.203407 2.834112 0.692380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350025 0.000000 3 C 2.462157 1.465503 0.000000 4 C 2.870028 2.515771 1.473172 0.000000 5 C 2.439170 2.827816 2.510434 1.467025 0.000000 6 C 1.453123 2.432071 2.858587 2.462761 1.350446 7 H 1.087931 2.136000 3.462727 3.956715 3.396427 8 H 2.132768 1.090810 2.184301 3.487863 3.918434 9 H 3.440685 3.917277 3.483671 2.185401 1.089520 10 H 2.181394 3.391315 3.947288 3.463706 2.135080 11 S 5.043549 4.398741 3.280899 2.935969 3.915621 12 O 4.610500 3.678922 2.678758 3.031079 4.181520 13 O 6.357985 5.716655 4.470520 3.937848 4.919911 14 C 4.225852 3.777270 2.480751 1.358284 2.450587 15 H 4.935552 4.237422 2.795815 2.158281 3.450849 16 H 4.878704 4.655687 3.476828 2.144686 2.704229 17 C 3.680207 2.444376 1.355757 2.474825 3.769901 18 H 4.611291 3.456772 2.161043 2.782200 4.226357 19 H 4.042665 2.699884 2.144036 3.469335 4.645884 6 7 8 9 10 6 C 0.000000 7 H 2.182685 0.000000 8 H 3.436641 2.495434 0.000000 9 H 2.132188 4.306593 5.007827 0.000000 10 H 1.089964 2.460579 4.304976 2.491665 0.000000 11 S 4.833561 6.018663 4.998597 4.239735 5.726549 12 O 4.824402 5.512325 4.013831 4.816714 5.820491 13 O 6.004444 7.366655 6.323551 5.010031 6.852794 14 C 3.685114 5.311820 4.651193 2.650440 4.582831 15 H 4.605521 6.017871 4.943474 3.708708 5.560230 16 H 4.048493 5.937494 5.602770 2.445858 4.768261 17 C 4.212414 4.577617 2.641724 4.646321 5.300651 18 H 4.925648 5.568065 3.717007 4.931126 6.009561 19 H 4.863975 4.763317 2.439652 5.594129 5.925253 11 12 13 14 15 11 S 0.000000 12 O 1.434639 0.000000 13 O 1.423044 2.583674 0.000000 14 C 2.457648 2.995327 3.011191 0.000000 15 H 2.554251 2.911871 2.819243 1.083778 0.000000 16 H 2.905594 3.802015 3.119419 1.081919 1.795064 17 C 3.207604 2.233325 4.235074 2.917478 2.720281 18 H 3.009047 2.257084 3.710494 2.698381 2.116546 19 H 3.920475 2.670107 4.963577 3.990714 3.746837 16 17 18 19 16 H 0.000000 17 C 3.997469 0.000000 18 H 3.725060 1.082575 0.000000 19 H 5.067303 1.082783 1.803597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541586 0.6791733 0.5857164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7928268544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.524216978050E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-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=7.66D-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 -0.000182482 -0.000132416 -0.000271384 2 6 -0.000571326 0.000025177 0.000166859 3 6 -0.000703737 0.000221205 0.000642731 4 6 -0.000441959 0.000057138 0.000535521 5 6 -0.000077893 -0.000057262 -0.000108002 6 6 -0.000016589 -0.000134915 -0.000314088 7 1 0.000001282 -0.000025647 -0.000057869 8 1 -0.000061521 -0.000001780 0.000004192 9 1 0.000005841 -0.000003604 -0.000028508 10 1 0.000014980 -0.000012144 -0.000051924 11 16 0.003612684 0.000539763 -0.003267542 12 8 0.002579600 0.000055442 -0.002875010 13 8 0.000383367 -0.001149621 -0.000265656 14 6 -0.001585320 -0.000300400 0.002594688 15 1 -0.000079374 0.000001504 0.000045817 16 1 -0.000165625 -0.000025725 0.000297750 17 6 -0.002242848 0.000824140 0.002522292 18 1 -0.000127648 0.000085456 -0.000015177 19 1 -0.000341434 0.000033689 0.000445309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612684 RMS 0.001063149 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015054311 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # 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 -3.061754 0.272235 -0.581340 2 6 0 -2.194375 1.199450 -0.124189 3 6 0 -0.946017 0.828687 0.550240 4 6 0 -0.637655 -0.608133 0.680630 5 6 0 -1.617274 -1.557182 0.137942 6 6 0 -2.765397 -1.143979 -0.439434 7 1 0 -3.995763 0.546320 -1.067343 8 1 0 -2.393242 2.266653 -0.231159 9 1 0 -1.383803 -2.615994 0.245410 10 1 0 -3.502794 -1.851093 -0.819120 11 16 0 1.971856 -0.159608 -0.619085 12 8 0 1.470643 1.181448 -0.598288 13 8 0 3.214921 -0.670922 -0.154766 14 6 0 0.533216 -1.056801 1.197696 15 1 0 1.194089 -0.454938 1.809860 16 1 0 0.794363 -2.106089 1.229953 17 6 0 -0.078906 1.790795 0.944176 18 1 0 0.809702 1.609826 1.534876 19 1 0 -0.226056 2.839796 0.720536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349466 0.000000 3 C 2.463017 1.466533 0.000000 4 C 2.871214 2.517631 1.475310 0.000000 5 C 2.439397 2.828565 2.512558 1.467943 0.000000 6 C 1.453832 2.432510 2.860247 2.463527 1.349922 7 H 1.087978 2.135678 3.463707 3.957912 3.396269 8 H 2.132425 1.090831 2.184672 3.489676 3.919193 9 H 3.441062 3.918067 3.485743 2.185786 1.089560 10 H 2.181646 3.391269 3.948858 3.464566 2.134839 11 S 5.052241 4.410152 3.295153 2.949573 3.925323 12 O 4.622724 3.695599 2.698852 3.046827 4.192537 13 O 6.361459 5.723610 4.478757 3.942610 4.921508 14 C 4.225531 3.778598 2.482417 1.356318 2.449095 15 H 4.935465 4.237833 2.795422 2.157293 3.451668 16 H 4.879225 4.657557 3.479057 2.143899 2.703660 17 C 3.678397 2.442602 1.353780 2.477199 3.771676 18 H 4.610389 3.456209 2.159221 2.782790 4.227478 19 H 4.040845 2.697883 2.142873 3.472639 4.648475 6 7 8 9 10 6 C 0.000000 7 H 2.182929 0.000000 8 H 3.437192 2.495361 0.000000 9 H 2.131818 4.306494 5.008625 0.000000 10 H 1.089920 2.460127 4.304955 2.491670 0.000000 11 S 4.841780 6.025924 5.009122 4.247544 5.733492 12 O 4.834965 5.523134 4.030144 4.824962 5.829250 13 O 6.005750 7.369427 6.331403 5.009162 6.852873 14 C 3.683565 5.311502 4.653077 2.648187 4.581247 15 H 4.605609 6.017922 4.943860 3.709878 5.560709 16 H 4.047765 5.937857 5.605046 2.444122 4.767523 17 C 4.212424 4.575664 2.638940 4.648744 5.300526 18 H 4.925716 5.567323 3.716066 4.932721 6.009732 19 H 4.864591 4.761012 2.435346 5.597479 5.925537 11 12 13 14 15 11 S 0.000000 12 O 1.431809 0.000000 13 O 1.422057 2.582729 0.000000 14 C 2.485023 3.018955 3.028134 0.000000 15 H 2.567473 2.924623 2.826688 1.083391 0.000000 16 H 2.931591 3.822005 3.136280 1.081778 1.795097 17 C 3.233184 2.269714 4.256409 2.923657 2.722727 18 H 3.020107 2.273927 3.720454 2.702043 2.118164 19 H 3.952446 2.714444 4.993157 3.998456 3.749495 16 17 18 19 16 H 0.000000 17 C 4.003745 0.000000 18 H 3.728436 1.082266 0.000000 19 H 5.075681 1.082622 1.802435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400401 0.6759718 0.5840333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3945698786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.579764955296E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-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=6.60D-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 -0.000203721 -0.000150685 -0.000289090 2 6 -0.000641484 0.000003849 0.000223445 3 6 -0.000762777 0.000226652 0.000694709 4 6 -0.000483350 0.000084757 0.000587974 5 6 -0.000086043 -0.000035639 -0.000096989 6 6 0.000000879 -0.000146791 -0.000365310 7 1 0.000000855 -0.000027443 -0.000061502 8 1 -0.000069617 -0.000003603 0.000013348 9 1 0.000008410 -0.000000854 -0.000027798 10 1 0.000021179 -0.000014660 -0.000061649 11 16 0.003774020 0.000574479 -0.003352541 12 8 0.002586081 0.000102979 -0.002864146 13 8 0.000397174 -0.001277952 -0.000285379 14 6 -0.001606255 -0.000182699 0.002592649 15 1 -0.000085393 0.000013451 0.000064468 16 1 -0.000168408 -0.000014222 0.000304104 17 6 -0.002223089 0.000747606 0.002478202 18 1 -0.000126695 0.000078774 0.000011165 19 1 -0.000331766 0.000022001 0.000434339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774020 RMS 0.001080273 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011744143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # 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 -3.062919 0.271538 -0.583005 2 6 0 -2.198471 1.199363 -0.122888 3 6 0 -0.950135 0.830482 0.554490 4 6 0 -0.640081 -0.607862 0.684317 5 6 0 -1.618011 -1.557364 0.137283 6 6 0 -2.765180 -1.145035 -0.441608 7 1 0 -3.995924 0.544434 -1.071693 8 1 0 -2.398250 2.266409 -0.229872 9 1 0 -1.383148 -2.616020 0.243593 10 1 0 -3.501180 -1.852257 -0.823671 11 16 0 1.979988 -0.158134 -0.626345 12 8 0 1.481911 1.181584 -0.610496 13 8 0 3.216716 -0.676693 -0.156012 14 6 0 0.523511 -1.057547 1.212502 15 1 0 1.189890 -0.451938 1.814265 16 1 0 0.783593 -2.106798 1.249762 17 6 0 -0.092159 1.794451 0.958244 18 1 0 0.804390 1.613358 1.536285 19 1 0 -0.248040 2.844802 0.747959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349013 0.000000 3 C 2.463772 1.467398 0.000000 4 C 2.872210 2.519170 1.477099 0.000000 5 C 2.439561 2.829164 2.514345 1.468723 0.000000 6 C 1.454414 2.432888 2.861689 2.464205 1.349491 7 H 1.088019 2.135416 3.464553 3.958918 3.396122 8 H 2.132134 1.090845 2.184982 3.491179 3.919798 9 H 3.441349 3.918700 3.487482 2.186112 1.089594 10 H 2.181856 3.391243 3.950221 3.465319 2.134647 11 S 5.061365 4.422193 3.310189 2.963926 3.935299 12 O 4.635129 3.712585 2.719432 3.062925 4.203633 13 O 6.365162 5.731050 4.487653 3.947883 4.923027 14 C 4.225256 3.779695 2.483801 1.354674 2.447862 15 H 4.935251 4.237965 2.794877 2.156360 3.452324 16 H 4.879669 4.659139 3.480923 2.143219 2.703182 17 C 3.676973 2.441215 1.352175 2.479186 3.773178 18 H 4.609550 3.455636 2.157585 2.783193 4.228323 19 H 4.039393 2.696298 2.141928 3.475433 4.650679 6 7 8 9 10 6 C 0.000000 7 H 2.183126 0.000000 8 H 3.437647 2.495280 0.000000 9 H 2.131504 4.306395 5.009263 0.000000 10 H 1.089877 2.459758 4.304934 2.491675 0.000000 11 S 4.850229 6.033528 5.020415 4.255430 5.740400 12 O 4.845561 5.534016 4.046896 4.833201 5.837879 13 O 6.006995 7.372367 6.339964 5.007937 6.852580 14 C 3.682285 5.311231 4.654655 2.646313 4.579923 15 H 4.605640 6.017821 4.943951 3.710901 5.561091 16 H 4.047161 5.938179 5.606994 2.442632 4.766886 17 C 4.212506 4.574120 2.636744 4.650768 5.300484 18 H 4.925710 5.566611 3.715197 4.933965 6.009809 19 H 4.865168 4.759145 2.431891 5.600307 5.925817 11 12 13 14 15 11 S 0.000000 12 O 1.429398 0.000000 13 O 1.421131 2.582498 0.000000 14 C 2.512295 3.042295 3.044870 0.000000 15 H 2.582083 2.938220 2.835582 1.083025 0.000000 16 H 2.957774 3.842091 3.153012 1.081646 1.795077 17 C 3.258421 2.305265 4.277473 2.928753 2.724461 18 H 3.032687 2.292190 3.731959 2.705081 2.119276 19 H 3.983773 2.757612 5.022213 4.004925 3.751419 16 17 18 19 16 H 0.000000 17 C 4.008949 0.000000 18 H 3.731232 1.082000 0.000000 19 H 5.082757 1.082476 1.801533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261682 0.6726885 0.5823159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9956992972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.634744809923E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217784 -0.000165233 -0.000294720 2 6 -0.000689252 -0.000014007 0.000273525 3 6 -0.000803976 0.000220055 0.000722384 4 6 -0.000516600 0.000110338 0.000622063 5 6 -0.000087678 -0.000015492 -0.000079354 6 6 0.000021551 -0.000152381 -0.000406760 7 1 0.000000118 -0.000028506 -0.000062199 8 1 -0.000075958 -0.000005149 0.000022513 9 1 0.000010521 0.000001626 -0.000025658 10 1 0.000027280 -0.000016365 -0.000069680 11 16 0.003795925 0.000583721 -0.003306815 12 8 0.002514886 0.000142075 -0.002749371 13 8 0.000387933 -0.001355775 -0.000298198 14 6 -0.001559464 -0.000062387 0.002491534 15 1 -0.000089122 0.000023621 0.000077730 16 1 -0.000163052 -0.000002384 0.000296471 17 6 -0.002121950 0.000654069 0.002347616 18 1 -0.000124470 0.000070049 0.000034171 19 1 -0.000308909 0.000012127 0.000404749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795925 RMS 0.001059434 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= -0.0000080173 Current lowest Hessian eigenvalue = 0.0000445929 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009884156 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61526 # 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 -3.064218 0.270684 -0.584753 2 6 0 -2.202913 1.199201 -0.121228 3 6 0 -0.954719 0.832178 0.558992 4 6 0 -0.642892 -0.607368 0.688270 5 6 0 -1.618732 -1.557443 0.136740 6 6 0 -2.764856 -1.146117 -0.444104 7 1 0 -3.996158 0.542401 -1.076201 8 1 0 -2.403860 2.266066 -0.227914 9 1 0 -1.382343 -2.615905 0.241876 10 1 0 -3.499110 -1.853583 -0.828945 11 16 0 1.988393 -0.156638 -0.633698 12 8 0 1.493177 1.181962 -0.622532 13 8 0 3.218516 -0.682961 -0.157348 14 6 0 0.513953 -1.057625 1.227130 15 1 0 1.184976 -0.448510 1.819511 16 1 0 0.772917 -2.106825 1.269641 17 6 0 -0.105030 1.797749 0.971950 18 1 0 0.798248 1.616703 1.539001 19 1 0 -0.269158 2.849159 0.774315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348646 0.000000 3 C 2.464429 1.468126 0.000000 4 C 2.873044 2.520445 1.478594 0.000000 5 C 2.439678 2.829647 2.515849 1.469385 0.000000 6 C 1.454897 2.433218 2.862944 2.464803 1.349136 7 H 1.088055 2.135203 3.465282 3.959762 3.395987 8 H 2.131890 1.090854 2.185239 3.492424 3.920284 9 H 3.441571 3.919211 3.488940 2.186385 1.089622 10 H 2.182034 3.391237 3.951406 3.465974 2.134495 11 S 5.070885 4.434859 3.325985 2.978997 3.945527 12 O 4.647763 3.729970 2.740537 3.079398 4.214832 13 O 6.369055 5.738966 4.497186 3.953639 4.924447 14 C 4.225001 3.780568 2.484907 1.353290 2.446858 15 H 4.934914 4.237831 2.794166 2.155468 3.452858 16 H 4.880054 4.660460 3.482454 2.142634 2.702826 17 C 3.675873 2.440166 1.350865 2.480798 3.774412 18 H 4.608768 3.455089 2.156106 2.783365 4.228869 19 H 4.038311 2.695138 2.141161 3.477737 4.652526 6 7 8 9 10 6 C 0.000000 7 H 2.183287 0.000000 8 H 3.438030 2.495201 0.000000 9 H 2.131241 4.306304 5.009775 0.000000 10 H 1.089835 2.459457 4.304919 2.491685 0.000000 11 S 4.858847 6.041467 5.032500 4.263389 5.747212 12 O 4.856195 5.545057 4.064222 4.841447 5.846372 13 O 6.008118 7.375454 6.349241 5.006351 6.851854 14 C 3.681229 5.310981 4.655933 2.644788 4.578829 15 H 4.605625 6.017575 4.943746 3.711827 5.561404 16 H 4.046692 5.938472 5.608633 2.441436 4.766383 17 C 4.212628 4.572932 2.635074 4.652406 5.300494 18 H 4.925606 5.565945 3.714453 4.934824 6.009771 19 H 4.865726 4.757739 2.429283 5.602642 5.926114 11 12 13 14 15 11 S 0.000000 12 O 1.427310 0.000000 13 O 1.420256 2.582853 0.000000 14 C 2.539376 3.065270 3.061342 0.000000 15 H 2.597864 2.952456 2.845737 1.082685 0.000000 16 H 2.983841 3.862022 3.169328 1.081522 1.795037 17 C 3.283315 2.340049 4.298278 2.932818 2.725464 18 H 3.046606 2.311742 3.744830 2.707419 2.119752 19 H 4.014207 2.799384 5.050519 4.010145 3.752541 16 17 18 19 16 H 0.000000 17 C 4.013117 0.000000 18 H 3.733344 1.081774 0.000000 19 H 5.088521 1.082340 1.800846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125749 0.6693355 0.5805663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5976582838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.687631980946E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225314 -0.000175162 -0.000290955 2 6 -0.000719199 -0.000028065 0.000314463 3 6 -0.000828301 0.000207930 0.000732217 4 6 -0.000540040 0.000131020 0.000641734 5 6 -0.000085597 0.000001142 -0.000058854 6 6 0.000043821 -0.000153934 -0.000437716 7 1 -0.000000775 -0.000029014 -0.000060746 8 1 -0.000080683 -0.000006431 0.000030891 9 1 0.000012100 0.000003669 -0.000022659 10 1 0.000032937 -0.000017264 -0.000075854 11 16 0.003718818 0.000573188 -0.003175985 12 8 0.002404445 0.000170970 -0.002574540 13 8 0.000363114 -0.001390955 -0.000305690 14 6 -0.001472216 0.000045980 0.002330956 15 1 -0.000090397 0.000031849 0.000085980 16 1 -0.000152207 0.000008266 0.000279211 17 6 -0.001980100 0.000560712 0.002170154 18 1 -0.000120772 0.000060753 0.000052411 19 1 -0.000279635 0.000005345 0.000364980 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718818 RMS 0.001015311 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 = 0.008543050 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88450 # 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 -3.065643 0.269684 -0.586568 2 6 0 -2.207717 1.198974 -0.119213 3 6 0 -0.959761 0.833802 0.563757 4 6 0 -0.646074 -0.606671 0.692512 5 6 0 -1.619438 -1.557434 0.136320 6 6 0 -2.764399 -1.147233 -0.446925 7 1 0 -3.996484 0.540210 -1.080821 8 1 0 -2.410106 2.265634 -0.225258 9 1 0 -1.381396 -2.615664 0.240288 10 1 0 -3.496558 -1.855064 -0.834960 11 16 0 1.997036 -0.155125 -0.641112 12 8 0 1.504511 1.182545 -0.634368 13 8 0 3.220293 -0.689697 -0.158783 14 6 0 0.504561 -1.057068 1.241512 15 1 0 1.179445 -0.444636 1.825458 16 1 0 0.762489 -2.106175 1.289311 17 6 0 -0.117569 1.800738 0.985268 18 1 0 0.791363 1.619844 1.542893 19 1 0 -0.289308 2.852938 0.799363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.464999 1.468738 0.000000 4 C 2.873736 2.521503 1.479844 0.000000 5 C 2.439761 2.830044 2.517118 1.469945 0.000000 6 C 1.455301 2.433511 2.864035 2.465324 1.348842 7 H 1.088087 2.135029 3.465908 3.960466 3.395863 8 H 2.131687 1.090858 2.185449 3.493457 3.920681 9 H 3.441746 3.919631 3.490162 2.186610 1.089645 10 H 2.182187 3.391247 3.952436 3.466543 2.134373 11 S 5.080764 4.448135 3.342505 2.994741 3.955977 12 O 4.660678 3.747838 2.762203 3.096275 4.226169 13 O 6.373100 5.747341 4.507324 3.959847 4.925753 14 C 4.224749 3.781236 2.485756 1.352117 2.446055 15 H 4.934461 4.237460 2.793295 2.154610 3.453296 16 H 4.880392 4.661552 3.483682 2.142133 2.702607 17 C 3.675043 2.439408 1.349786 2.482063 3.775399 18 H 4.608041 3.454592 2.154763 2.783297 4.229126 19 H 4.037580 2.694377 2.140544 3.479597 4.654058 6 7 8 9 10 6 C 0.000000 7 H 2.183420 0.000000 8 H 3.438360 2.495129 0.000000 9 H 2.131021 4.306223 5.010194 0.000000 10 H 1.089795 2.459210 4.304912 2.491703 0.000000 11 S 4.867571 6.049720 5.045385 4.271407 5.753863 12 O 4.866887 5.556335 4.082240 4.849730 5.854742 13 O 6.009068 7.378665 6.359229 5.004413 6.850649 14 C 3.680360 5.310737 4.656935 2.643578 4.577935 15 H 4.605570 6.017194 4.943266 3.712686 5.561667 16 H 4.046359 5.938746 5.609990 2.440548 4.766033 17 C 4.212768 4.572049 2.633862 4.653693 5.300536 18 H 4.925397 5.565335 3.713867 4.935301 6.009613 19 H 4.866280 4.756780 2.427459 5.604537 5.926445 11 12 13 14 15 11 S 0.000000 12 O 1.425478 0.000000 13 O 1.419425 2.583676 0.000000 14 C 2.566176 3.087830 3.077497 0.000000 15 H 2.614621 2.967176 2.856979 1.082375 0.000000 16 H 3.009524 3.881600 3.184994 1.081405 1.794998 17 C 3.307879 2.374137 4.318847 2.935943 2.725779 18 H 3.061706 2.332440 3.758907 2.709049 2.119559 19 H 4.043610 2.839645 5.077953 4.014209 3.752880 16 17 18 19 16 H 0.000000 17 C 4.016330 0.000000 18 H 3.734750 1.081585 0.000000 19 H 5.093047 1.082211 1.800336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992767 0.6659250 0.5787855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2014075959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.737573287955E-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 -0.000227322 -0.000180670 -0.000280258 2 6 -0.000734641 -0.000038847 0.000345497 3 6 -0.000837355 0.000193778 0.000728521 4 6 -0.000553095 0.000146084 0.000648862 5 6 -0.000081478 0.000013948 -0.000038185 6 6 0.000065719 -0.000152679 -0.000457744 7 1 -0.000001682 -0.000029078 -0.000057858 8 1 -0.000083894 -0.000007532 0.000037990 9 1 0.000013170 0.000005256 -0.000019271 10 1 0.000037892 -0.000017430 -0.000080039 11 16 0.003574103 0.000546808 -0.002993990 12 8 0.002278124 0.000190973 -0.002369478 13 8 0.000328967 -0.001391552 -0.000308699 14 6 -0.001363122 0.000135011 0.002139227 15 1 -0.000089516 0.000037969 0.000090050 16 1 -0.000138209 0.000016884 0.000256134 17 6 -0.001823041 0.000477334 0.001972346 18 1 -0.000115854 0.000052090 0.000065471 19 1 -0.000248765 0.000001651 0.000321424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574103 RMS 0.000957960 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 = 0.007516870 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15374 # 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 -3.067190 0.268545 -0.588435 2 6 0 -2.212890 1.198686 -0.116847 3 6 0 -0.965245 0.835378 0.568788 4 6 0 -0.649605 -0.605789 0.697045 5 6 0 -1.620128 -1.557350 0.136025 6 6 0 -2.763790 -1.148387 -0.450063 7 1 0 -3.996911 0.537856 -1.085512 8 1 0 -2.417007 2.265114 -0.221898 9 1 0 -1.380317 -2.615312 0.238853 10 1 0 -3.493512 -1.856688 -0.841708 11 16 0 2.005876 -0.153608 -0.648562 12 8 0 1.515983 1.183311 -0.645976 13 8 0 3.222025 -0.696862 -0.160319 14 6 0 0.495353 -1.055928 1.255583 15 1 0 1.173390 -0.440335 1.831986 16 1 0 0.752432 -2.104882 1.308535 17 6 0 -0.129830 1.803479 0.998177 18 1 0 0.783817 1.622809 1.547808 19 1 0 -0.308485 2.856237 0.822960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.465489 1.469254 0.000000 4 C 2.874307 2.522382 1.480892 0.000000 5 C 2.439820 2.830378 2.518194 1.470417 0.000000 6 C 1.455643 2.433778 2.864986 2.465775 1.348597 7 H 1.088115 2.134886 3.466443 3.961047 3.395753 8 H 2.131520 1.090857 2.185622 3.494317 3.921014 9 H 3.441886 3.919985 3.491189 2.186793 1.089664 10 H 2.182319 3.391272 3.953335 3.467033 2.134276 11 S 5.090955 4.461996 3.359701 3.011097 3.966607 12 O 4.673926 3.766260 2.784457 3.113576 4.237681 13 O 6.377266 5.756153 4.518029 3.966470 4.926936 14 C 4.224493 3.781722 2.486377 1.351117 2.445423 15 H 4.933910 4.236889 2.792288 2.153782 3.453657 16 H 4.880693 4.662447 3.484648 2.141707 2.702520 17 C 3.674431 2.438891 1.348893 2.483026 3.776170 18 H 4.607365 3.454158 2.153542 2.783010 4.229124 19 H 4.037157 2.693970 2.140049 3.481069 4.655323 6 7 8 9 10 6 C 0.000000 7 H 2.183529 0.000000 8 H 3.438649 2.495065 0.000000 9 H 2.130839 4.306156 5.010547 0.000000 10 H 1.089757 2.459002 4.304914 2.491730 0.000000 11 S 4.876341 6.058259 5.059066 4.279462 5.760300 12 O 4.877669 5.567927 4.101043 4.858087 5.863015 13 O 6.009809 7.381974 6.369911 5.002133 6.848936 14 C 3.679645 5.310490 4.657693 2.642642 4.577214 15 H 4.605483 6.016699 4.942554 3.713491 5.561895 16 H 4.046155 5.939006 5.611099 2.439954 4.765836 17 C 4.212915 4.571420 2.633033 4.654675 5.300600 18 H 4.925091 5.564787 3.713446 4.935434 6.009345 19 H 4.866839 4.756222 2.426318 5.606055 5.926819 11 12 13 14 15 11 S 0.000000 12 O 1.423851 0.000000 13 O 1.418635 2.584858 0.000000 14 C 2.592611 3.109952 3.093291 0.000000 15 H 2.632178 2.982262 2.869144 1.082095 0.000000 16 H 3.034603 3.900683 3.199834 1.081295 1.794972 17 C 3.332143 2.407602 4.339211 2.938251 2.725495 18 H 3.077844 2.354126 3.774047 2.710025 2.118747 19 H 4.071954 2.878391 5.104493 4.017256 3.752529 16 17 18 19 16 H 0.000000 17 C 4.018706 0.000000 18 H 3.735494 1.081428 0.000000 19 H 5.096472 1.082090 1.799964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862797 0.6624692 0.5769734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8075535506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.784163097950E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-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=2.23D-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 -0.000225033 -0.000182374 -0.000264665 2 6 -0.000738198 -0.000047123 0.000366808 3 6 -0.000833093 0.000179462 0.000714261 4 6 -0.000555888 0.000155913 0.000644503 5 6 -0.000076153 0.000023439 -0.000019306 6 6 0.000085452 -0.000149395 -0.000466894 7 1 -0.000002506 -0.000028787 -0.000054100 8 1 -0.000085705 -0.000008541 0.000043564 9 1 0.000013816 0.000006442 -0.000015868 10 1 0.000041947 -0.000016981 -0.000082157 11 16 0.003386217 0.000508217 -0.002785448 12 8 0.002149462 0.000204052 -0.002154184 13 8 0.000290243 -0.001365378 -0.000307801 14 6 -0.001244931 0.000202381 0.001936151 15 1 -0.000086885 0.000041996 0.000090910 16 1 -0.000122915 0.000023188 0.000230312 17 6 -0.001666319 0.000408313 0.001771773 18 1 -0.000110157 0.000044790 0.000073662 19 1 -0.000219354 0.000000388 0.000278477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386217 RMS 0.000894231 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 = 0.006713684 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42298 # 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 -3.068852 0.267277 -0.590334 2 6 0 -2.218432 1.198340 -0.114144 3 6 0 -0.971145 0.836923 0.574074 4 6 0 -0.653454 -0.604740 0.701856 5 6 0 -1.620800 -1.557201 0.135854 6 6 0 -2.763022 -1.149580 -0.453494 7 1 0 -3.997449 0.535335 -1.090238 8 1 0 -2.424562 2.264508 -0.217850 9 1 0 -1.379112 -2.614860 0.237583 10 1 0 -3.489980 -1.858443 -0.849142 11 16 0 2.014871 -0.152106 -0.656022 12 8 0 1.527658 1.184241 -0.657331 13 8 0 3.223692 -0.704414 -0.161957 14 6 0 0.486347 -1.054268 1.269291 15 1 0 1.166898 -0.435652 1.838986 16 1 0 0.742830 -2.103004 1.327124 17 6 0 -0.141869 1.806043 1.010664 18 1 0 0.775686 1.625658 1.553584 19 1 0 -0.326755 2.859162 0.845054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465911 1.469691 0.000000 4 C 2.874772 2.523115 1.481772 0.000000 5 C 2.439862 2.830666 2.519110 1.470815 0.000000 6 C 1.455933 2.434023 2.865818 2.466163 1.348391 7 H 1.088141 2.134769 3.466901 3.961524 3.395655 8 H 2.131382 1.090853 2.185764 3.495035 3.921301 9 H 3.442002 3.920288 3.492057 2.186940 1.089680 10 H 2.182434 3.391310 3.954121 3.467455 2.134198 11 S 5.101415 4.476404 3.377515 3.027981 3.977369 12 O 4.687560 3.785293 2.807313 3.131309 4.249404 13 O 6.381521 5.765369 4.529252 3.973459 4.927986 14 C 4.224230 3.782057 2.486807 1.350260 2.444930 15 H 4.933283 4.236166 2.791179 2.152984 3.453953 16 H 4.880963 4.663175 3.485393 2.141347 2.702549 17 C 3.673993 2.438567 1.348148 2.483738 3.776763 18 H 4.606741 3.453789 2.152432 2.782546 4.228912 19 H 4.036992 2.693850 2.139654 3.482220 4.656369 6 7 8 9 10 6 C 0.000000 7 H 2.183619 0.000000 8 H 3.438908 2.495010 0.000000 9 H 2.130689 4.306103 5.010850 0.000000 10 H 1.089721 2.458826 4.304925 2.491767 0.000000 11 S 4.885103 6.067051 5.073519 4.287518 5.766479 12 O 4.888579 5.579901 4.120700 4.866555 5.871237 13 O 6.010317 7.385361 6.381255 4.999525 6.846708 14 C 3.679058 5.310239 4.658246 2.641932 4.576640 15 H 4.605370 6.016116 4.941663 3.714244 5.562094 16 H 4.046062 5.939252 5.611995 2.439618 4.765777 17 C 4.213064 4.570994 2.632513 4.655406 5.300678 18 H 4.924710 5.564299 3.713179 4.935282 6.008991 19 H 4.867405 4.755998 2.425731 5.607262 5.927233 11 12 13 14 15 11 S 0.000000 12 O 1.422393 0.000000 13 O 1.417883 2.586300 0.000000 14 C 2.618609 3.131633 3.108686 0.000000 15 H 2.650381 2.997632 2.882084 1.081846 0.000000 16 H 3.058915 3.919184 3.213735 1.081192 1.794965 17 C 3.356146 2.440525 4.359408 2.939884 2.724736 18 H 3.094896 2.376648 3.790126 2.710451 2.117428 19 H 4.099290 2.915711 5.130188 4.019458 3.751626 16 17 18 19 16 H 0.000000 17 C 4.020384 0.000000 18 H 3.735678 1.081300 0.000000 19 H 5.098970 1.081975 1.799701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735832 0.6589802 0.5751299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4164469744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.827286212262E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219738 -0.000181050 -0.000245736 2 6 -0.000732084 -0.000053577 0.000378980 3 6 -0.000817699 0.000165942 0.000691636 4 6 -0.000549117 0.000161369 0.000629717 5 6 -0.000069950 0.000030372 -0.000003581 6 6 0.000101714 -0.000144625 -0.000465664 7 1 -0.000003211 -0.000028221 -0.000049872 8 1 -0.000086245 -0.000009516 0.000047532 9 1 0.000014161 0.000007306 -0.000012737 10 1 0.000044979 -0.000016064 -0.000082248 11 16 0.003174017 0.000461160 -0.002567671 12 8 0.002025631 0.000211963 -0.001941708 13 8 0.000250310 -0.001319705 -0.000303489 14 6 -0.001126148 0.000249146 0.001735076 15 1 -0.000083030 0.000044123 0.000089457 16 1 -0.000107681 0.000027300 0.000204030 17 6 -0.001518772 0.000354245 0.001579707 18 1 -0.000104114 0.000039127 0.000077744 19 1 -0.000193025 0.000000705 0.000238828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174017 RMS 0.000828713 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 = 0.006098351 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69223 # 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 -3.070625 0.265886 -0.592246 2 6 0 -2.224331 1.197937 -0.111123 3 6 0 -0.977430 0.838452 0.579594 4 6 0 -0.657582 -0.603538 0.706911 5 6 0 -1.621446 -1.556995 0.135796 6 6 0 -2.762095 -1.150813 -0.457182 7 1 0 -3.998103 0.532647 -1.094964 8 1 0 -2.432759 2.263814 -0.213151 9 1 0 -1.377784 -2.614315 0.236473 10 1 0 -3.485989 -1.860317 -0.857183 11 16 0 2.023981 -0.150638 -0.663471 12 8 0 1.539596 1.185328 -0.668413 13 8 0 3.225281 -0.712309 -0.163693 14 6 0 0.477558 -1.052157 1.282594 15 1 0 1.160051 -0.430647 1.846369 16 1 0 0.733731 -2.100611 1.344946 17 6 0 -0.153745 1.808498 1.022731 18 1 0 0.767040 1.628472 1.560067 19 1 0 -0.344242 2.861817 0.865674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466274 1.470062 0.000000 4 C 2.875149 2.523727 1.482514 0.000000 5 C 2.439889 2.830917 2.519896 1.471151 0.000000 6 C 1.456183 2.434250 2.866550 2.466495 1.348216 7 H 1.088165 2.134671 3.467294 3.961912 3.395566 8 H 2.131268 1.090846 2.185884 3.495637 3.921553 9 H 3.442099 3.920553 3.492795 2.187059 1.089694 10 H 2.182535 3.391357 3.954814 3.467819 2.134135 11 S 5.112101 4.491314 3.395876 3.045299 3.988208 12 O 4.701628 3.804981 2.830770 3.149467 4.261369 13 O 6.385840 5.774953 4.540937 3.980754 4.928889 14 C 4.223963 3.782271 2.487086 1.349523 2.444550 15 H 4.932607 4.235340 2.790009 2.152218 3.454192 16 H 4.881203 4.663764 3.485961 2.141044 2.702669 17 C 3.673689 2.438388 1.347522 2.484253 3.777214 18 H 4.606166 3.453482 2.151426 2.781959 4.228547 19 H 4.037022 2.693949 2.139339 3.483113 4.657238 6 7 8 9 10 6 C 0.000000 7 H 2.183694 0.000000 8 H 3.439141 2.494961 0.000000 9 H 2.130566 4.306061 5.011116 0.000000 10 H 1.089687 2.458674 4.304942 2.491811 0.000000 11 S 4.893816 6.076064 5.088703 4.295534 5.772373 12 O 4.899665 5.592320 4.141256 4.875162 5.879463 13 O 6.010582 7.388806 6.393213 4.996596 6.843975 14 C 3.678574 5.309983 4.658633 2.641401 4.576185 15 H 4.605238 6.015474 4.940651 3.714940 5.562268 16 H 4.046058 5.939483 5.612712 2.439488 4.765831 17 C 4.213212 4.570724 2.632228 4.655937 5.300767 18 H 4.924278 5.563866 3.713042 4.934918 6.008577 19 H 4.867973 4.756031 2.425567 5.608219 5.927677 11 12 13 14 15 11 S 0.000000 12 O 1.421076 0.000000 13 O 1.417171 2.587914 0.000000 14 C 2.644113 3.152886 3.123656 0.000000 15 H 2.669097 3.013230 2.895662 1.081625 0.000000 16 H 3.082350 3.937058 3.226638 1.081096 1.794980 17 C 3.379938 2.472996 4.379484 2.940990 2.723639 18 H 3.112757 2.399863 3.807039 2.710454 2.115750 19 H 4.125730 2.951759 5.155140 4.020991 3.750331 16 17 18 19 16 H 0.000000 17 C 4.021514 0.000000 18 H 3.735432 1.081196 0.000000 19 H 5.100728 1.081867 1.799519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611828 0.6554690 0.5732549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0282680144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.867008123208E-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 -0.000212675 -0.000177479 -0.000224602 2 6 -0.000718195 -0.000058671 0.000382781 3 6 -0.000793490 0.000153651 0.000662472 4 6 -0.000534029 0.000163418 0.000605902 5 6 -0.000062922 0.000035445 0.000008176 6 6 0.000113750 -0.000138792 -0.000455065 7 1 -0.000003818 -0.000027454 -0.000045428 8 1 -0.000085656 -0.000010476 0.000049925 9 1 0.000014334 0.000007930 -0.000010083 10 1 0.000046939 -0.000014835 -0.000080484 11 16 0.002951771 0.000409383 -0.002352270 12 8 0.001909812 0.000216016 -0.001740153 13 8 0.000211353 -0.001260989 -0.000296277 14 6 -0.001012218 0.000278330 0.001544443 15 1 -0.000078425 0.000044690 0.000086458 16 1 -0.000093370 0.000029586 0.000178839 17 6 -0.001384708 0.000313403 0.001402843 18 1 -0.000098078 0.000035013 0.000078694 19 1 -0.000170373 0.000001832 0.000203827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951771 RMS 0.000764393 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 = 0.005657055 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96147 # 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 -3.072508 0.264380 -0.594146 2 6 0 -2.230571 1.197478 -0.107813 3 6 0 -0.984061 0.839977 0.585318 4 6 0 -0.661942 -0.602195 0.712164 5 6 0 -1.622056 -1.556734 0.135834 6 6 0 -2.761021 -1.152082 -0.461077 7 1 0 -3.998882 0.529795 -1.099651 8 1 0 -2.441566 2.263028 -0.207865 9 1 0 -1.376327 -2.613684 0.235503 10 1 0 -3.481581 -1.862297 -0.865722 11 16 0 2.033167 -0.149225 -0.670893 12 8 0 1.551845 1.186562 -0.679207 13 8 0 3.226777 -0.720501 -0.165518 14 6 0 0.468996 -1.049661 1.295468 15 1 0 1.152916 -0.425384 1.854061 16 1 0 0.725155 -2.097776 1.361919 17 6 0 -0.165516 1.810908 1.034392 18 1 0 0.757932 1.631331 1.567122 19 1 0 -0.361095 2.864295 0.884907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466588 1.470382 0.000000 4 C 2.875452 2.524238 1.483142 0.000000 5 C 2.439905 2.831137 2.520575 1.471435 0.000000 6 C 1.456398 2.434462 2.867199 2.466780 1.348068 7 H 1.088187 2.134588 3.467633 3.962227 3.395487 8 H 2.131172 1.090838 2.185986 3.496143 3.921774 9 H 3.442180 3.920785 3.493425 2.187154 1.089706 10 H 2.182624 3.391412 3.955427 3.468132 2.134084 11 S 5.122975 4.506675 3.414711 3.062946 3.999068 12 O 4.716174 3.825347 2.854815 3.168031 4.273596 13 O 6.390203 5.784861 4.553022 3.988290 4.929633 14 C 4.223694 3.782392 2.487252 1.348885 2.444254 15 H 4.931906 4.234456 2.788821 2.151488 3.454379 16 H 4.881415 4.664239 3.486391 2.140790 2.702852 17 C 3.673485 2.438315 1.346994 2.484620 3.777557 18 H 4.605638 3.453228 2.150517 2.781301 4.228084 19 H 4.037191 2.694200 2.139089 3.483805 4.657964 6 7 8 9 10 6 C 0.000000 7 H 2.183755 0.000000 8 H 3.439352 2.494917 0.000000 9 H 2.130466 4.306030 5.011350 0.000000 10 H 1.089655 2.458542 4.304964 2.491862 0.000000 11 S 4.902446 6.085270 5.104566 4.303459 5.777977 12 O 4.910973 5.605238 4.162725 4.883929 5.887759 13 O 6.010602 7.392293 6.405728 4.993348 6.840763 14 C 3.678172 5.309728 4.658894 2.641005 4.575825 15 H 4.605091 6.014799 4.939575 3.715570 5.562419 16 H 4.046118 5.939695 5.613284 2.439507 4.765968 17 C 4.213359 4.570568 2.632113 4.656319 5.300864 18 H 4.923821 5.563483 3.713006 4.934412 6.008131 19 H 4.868532 4.756244 2.425703 5.608981 5.928137 11 12 13 14 15 11 S 0.000000 12 O 1.419882 0.000000 13 O 1.416498 2.589626 0.000000 14 C 2.669080 3.173736 3.138181 0.000000 15 H 2.688214 3.029020 2.909758 1.081432 0.000000 16 H 3.104846 3.954300 3.238528 1.081008 1.795015 17 C 3.403575 2.505107 4.399485 2.941704 2.722338 18 H 3.131344 2.423657 3.824703 2.710166 2.113864 19 H 4.151421 2.986734 5.179476 4.022022 3.748796 16 17 18 19 16 H 0.000000 17 C 4.022236 0.000000 18 H 3.734892 1.081113 0.000000 19 H 5.101923 1.081767 1.799400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490731 0.6519456 0.5713482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6430976614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000474 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) = -0.903499718191E-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 -0.000204906 -0.000172374 -0.000202083 2 6 -0.000698170 -0.000062659 0.000379115 3 6 -0.000762737 0.000142714 0.000628421 4 6 -0.000512270 0.000162943 0.000574857 5 6 -0.000055063 0.000039167 0.000015713 6 6 0.000121324 -0.000132256 -0.000436570 7 1 -0.000004372 -0.000026558 -0.000040921 8 1 -0.000084090 -0.000011407 0.000050849 9 1 0.000014447 0.000008384 -0.000008028 10 1 0.000047846 -0.000013443 -0.000077158 11 16 0.002729925 0.000356336 -0.002146538 12 8 0.001802846 0.000217098 -0.001554117 13 8 0.000174597 -0.001194631 -0.000286726 14 6 -0.000906335 0.000293763 0.001369041 15 1 -0.000073474 0.000044096 0.000082522 16 1 -0.000080448 0.000030501 0.000155674 17 6 -0.001265482 0.000282977 0.001244549 18 1 -0.000092297 0.000032145 0.000077508 19 1 -0.000151341 0.000003203 0.000173890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729925 RMS 0.000703116 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 = 0.005378554 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23073 # 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 -3.074503 0.262765 -0.596008 2 6 0 -2.237124 1.196961 -0.104254 3 6 0 -0.991000 0.841508 0.591206 4 6 0 -0.666486 -0.600720 0.717560 5 6 0 -1.622617 -1.556423 0.135941 6 6 0 -2.759817 -1.153386 -0.465124 7 1 0 -3.999799 0.526783 -1.104257 8 1 0 -2.450936 2.262146 -0.202073 9 1 0 -1.374726 -2.612971 0.234637 10 1 0 -3.476813 -1.864373 -0.874631 11 16 0 2.042394 -0.147883 -0.678273 12 8 0 1.564448 1.187939 -0.689707 13 8 0 3.228169 -0.728953 -0.167424 14 6 0 0.460666 -1.046839 1.307901 15 1 0 1.145553 -0.419919 1.862004 16 1 0 0.717099 -2.094566 1.378009 17 6 0 -0.177237 1.813324 1.045678 18 1 0 0.748402 1.634305 1.574646 19 1 0 -0.377467 2.866669 0.902883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875694 2.524666 1.483677 0.000000 5 C 2.439911 2.831330 2.521165 1.471677 0.000000 6 C 1.456586 2.434659 2.867777 2.467026 1.347940 7 H 1.088207 2.134518 3.467927 3.962481 3.395413 8 H 2.131090 1.090828 2.186074 3.496569 3.921968 9 H 3.442247 3.920989 3.493967 2.187229 1.089718 10 H 2.182704 3.391470 3.955974 3.468405 2.134042 11 S 5.134008 4.522431 3.433941 3.080819 4.009892 12 O 4.731236 3.846399 2.879421 3.186968 4.286094 13 O 6.394597 5.795047 4.565441 3.995995 4.930199 14 C 4.223429 3.782445 2.487336 1.348330 2.444019 15 H 4.931202 4.233553 2.787648 2.150796 3.454518 16 H 4.881598 4.664620 3.486716 2.140578 2.703072 17 C 3.673352 2.438315 1.346545 2.484881 3.777821 18 H 4.605156 3.453019 2.149698 2.780619 4.227569 19 H 4.037449 2.694545 2.138889 3.484346 4.658577 6 7 8 9 10 6 C 0.000000 7 H 2.183807 0.000000 8 H 3.439544 2.494874 0.000000 9 H 2.130382 4.306007 5.011557 0.000000 10 H 1.089625 2.458428 4.304987 2.491916 0.000000 11 S 4.910978 6.094648 5.121038 4.311238 5.783299 12 O 4.922551 5.618703 4.185095 4.892859 5.896195 13 O 6.010387 7.395813 6.418732 4.989772 6.837113 14 C 3.677836 5.309476 4.659059 2.640706 4.575538 15 H 4.604933 6.014116 4.938484 3.716128 5.562543 16 H 4.046221 5.939885 5.613737 2.439626 4.766159 17 C 4.213503 4.570491 2.632115 4.656592 5.300966 18 H 4.923361 5.563141 3.713042 4.933827 6.007674 19 H 4.869074 4.756571 2.426036 5.609593 5.928597 11 12 13 14 15 11 S 0.000000 12 O 1.418796 0.000000 13 O 1.415864 2.591375 0.000000 14 C 2.693487 3.194214 3.152255 0.000000 15 H 2.707644 3.044981 2.924273 1.081263 0.000000 16 H 3.126384 3.970930 3.249421 1.080927 1.795067 17 C 3.427113 2.536953 4.419455 2.942145 2.720944 18 H 3.150596 2.447951 3.843051 2.709701 2.111904 19 H 4.176519 3.020846 5.203332 4.022693 3.747154 16 17 18 19 16 H 0.000000 17 C 4.022671 0.000000 18 H 3.734183 1.081047 0.000000 19 H 5.102712 1.081674 1.799325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372489 0.6484185 0.5694105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2609759201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.936986970214E-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=9.98D-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 -0.000197213 -0.000166343 -0.000178859 2 6 -0.000673403 -0.000065651 0.000369042 3 6 -0.000727529 0.000133100 0.000591077 4 6 -0.000485662 0.000160640 0.000538616 5 6 -0.000046423 0.000041879 0.000019268 6 6 0.000124635 -0.000125323 -0.000411947 7 1 -0.000004924 -0.000025590 -0.000036450 8 1 -0.000081707 -0.000012264 0.000050475 9 1 0.000014574 0.000008718 -0.000006602 10 1 0.000047779 -0.000012017 -0.000072638 11 16 0.002515697 0.000304861 -0.001954640 12 8 0.001704313 0.000215882 -0.001385750 13 8 0.000140646 -0.001124915 -0.000275395 14 6 -0.000810066 0.000299223 0.001211058 15 1 -0.000068492 0.000042721 0.000078080 16 1 -0.000069086 0.000030487 0.000134985 17 6 -0.001160708 0.000259971 0.001105813 18 1 -0.000086909 0.000030151 0.000075034 19 1 -0.000135522 0.000004470 0.000148832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515697 RMS 0.000645925 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 = 0.005244039 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.49998 # 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 -3.076616 0.261047 -0.597805 2 6 0 -2.243962 1.196385 -0.100490 3 6 0 -0.998206 0.843050 0.597215 4 6 0 -0.671164 -0.599124 0.723041 5 6 0 -1.623113 -1.556060 0.136090 6 6 0 -2.758506 -1.154722 -0.469261 7 1 0 -4.000870 0.523613 -1.108735 8 1 0 -2.460811 2.261167 -0.195875 9 1 0 -1.372964 -2.612176 0.233826 10 1 0 -3.471752 -1.866534 -0.883775 11 16 0 2.051637 -0.146623 -0.685603 12 8 0 1.577431 1.189453 -0.699911 13 8 0 3.229447 -0.737628 -0.169399 14 6 0 0.452567 -1.043742 1.319891 15 1 0 1.138004 -0.414297 1.870152 16 1 0 0.709548 -2.091038 1.393216 17 6 0 -0.188959 1.815782 1.056627 18 1 0 0.738475 1.637444 1.582567 19 1 0 -0.393504 2.868997 0.919754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467102 1.470900 0.000000 4 C 2.875887 2.525024 1.484134 0.000000 5 C 2.439908 2.831498 2.521681 1.471884 0.000000 6 C 1.456749 2.434842 2.868296 2.467239 1.347829 7 H 1.088226 2.134458 3.468184 3.962686 3.395344 8 H 2.131020 1.090817 2.186152 3.496928 3.922138 9 H 3.442303 3.921166 3.494436 2.187289 1.089728 10 H 2.182776 3.391531 3.956464 3.468642 2.134007 11 S 5.145180 4.538524 3.453493 3.098819 4.020631 12 O 4.746843 3.868126 2.904554 3.206241 4.298863 13 O 6.399009 5.805460 4.578131 4.003798 4.930567 14 C 4.223170 3.782449 2.487365 1.347846 2.443830 15 H 4.930509 4.232661 2.786518 2.150143 3.454614 16 H 4.881753 4.664926 3.486963 2.140400 2.703308 17 C 3.673270 2.438362 1.346160 2.485070 3.778029 18 H 4.604716 3.452846 2.148963 2.779947 4.227040 19 H 4.037756 2.694943 2.138728 3.484774 4.659098 6 7 8 9 10 6 C 0.000000 7 H 2.183850 0.000000 8 H 3.439718 2.494833 0.000000 9 H 2.130312 4.305988 5.011739 0.000000 10 H 1.089595 2.458328 4.305012 2.491972 0.000000 11 S 4.919405 6.104187 5.138041 4.318819 5.788367 12 O 4.934441 5.632755 4.208327 4.901947 5.904838 13 O 6.009948 7.399363 6.432146 4.985851 6.833069 14 C 3.677551 5.309231 4.659157 2.640472 4.575305 15 H 4.604767 6.013441 4.937412 3.716612 5.562640 16 H 4.046346 5.940051 5.614096 2.439802 4.766379 17 C 4.213645 4.570467 2.632193 4.656789 5.301070 18 H 4.922913 5.562834 3.713127 4.933209 6.007222 19 H 4.869590 4.756962 2.426487 5.610089 5.929045 11 12 13 14 15 11 S 0.000000 12 O 1.417807 0.000000 13 O 1.415270 2.593114 0.000000 14 C 2.717324 3.214355 3.165873 0.000000 15 H 2.727317 3.061099 2.939123 1.081116 0.000000 16 H 3.146973 3.986981 3.259352 1.080854 1.795133 17 C 3.450604 2.568627 4.439430 2.942404 2.719541 18 H 3.170471 2.472700 3.862032 2.709152 2.109969 19 H 4.201172 3.054303 5.226832 4.023117 3.745502 16 17 18 19 16 H 0.000000 17 C 4.022915 0.000000 18 H 3.733399 1.080995 0.000000 19 H 5.103218 1.081589 1.799283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257057 0.6448949 0.5674426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8819393659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.967718349801E-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 -0.000190050 -0.000159871 -0.000155585 2 6 -0.000645113 -0.000067699 0.000353785 3 6 -0.000689666 0.000124652 0.000551916 4 6 -0.000455981 0.000157052 0.000499264 5 6 -0.000037209 0.000043783 0.000019482 6 6 0.000124176 -0.000118244 -0.000383077 7 1 -0.000005503 -0.000024596 -0.000032097 8 1 -0.000078670 -0.000012998 0.000049018 9 1 0.000014752 0.000008973 -0.000005759 10 1 0.000046871 -0.000010652 -0.000067321 11 16 0.002313722 0.000257096 -0.001778550 12 8 0.001613299 0.000212792 -0.001235531 13 8 0.000109598 -0.001054936 -0.000262856 14 6 -0.000723881 0.000297893 0.001070858 15 1 -0.000063684 0.000040891 0.000073478 16 1 -0.000059264 0.000029902 0.000116888 17 6 -0.001069024 0.000241819 0.000986008 18 1 -0.000081980 0.000028687 0.000071922 19 1 -0.000122393 0.000005458 0.000128156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313722 RMS 0.000593302 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 = 0.005230409 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76924 # 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 -3.078852 0.259230 -0.599509 2 6 0 -2.251049 1.195753 -0.096572 3 6 0 -1.005638 0.844608 0.603303 4 6 0 -0.675933 -0.597414 0.728549 5 6 0 -1.623528 -1.555649 0.136250 6 6 0 -2.757115 -1.156087 -0.473430 7 1 0 -4.002113 0.520290 -1.113039 8 1 0 -2.471121 2.260089 -0.189380 9 1 0 -1.371020 -2.611303 0.233018 10 1 0 -3.466465 -1.868774 -0.893021 11 16 0 2.060873 -0.145453 -0.692875 12 8 0 1.590810 1.191098 -0.709825 13 8 0 3.230600 -0.746498 -0.171430 14 6 0 0.444696 -1.040409 1.331450 15 1 0 1.130303 -0.408550 1.878472 16 1 0 0.702480 -2.087240 1.407571 17 6 0 -0.200722 1.818304 1.067289 18 1 0 0.728167 1.640778 1.590845 19 1 0 -0.409328 2.871313 0.935680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467315 1.471114 0.000000 4 C 2.876039 2.525324 1.484527 0.000000 5 C 2.439897 2.831643 2.522134 1.472062 0.000000 6 C 1.456892 2.435011 2.868764 2.467425 1.347731 7 H 1.088244 2.134405 3.468411 3.962850 3.395278 8 H 2.130957 1.090805 2.186223 3.497230 3.922283 9 H 3.442347 3.921320 3.494844 2.187337 1.089738 10 H 2.182841 3.391591 3.956905 3.468849 2.133978 11 S 5.156477 4.554896 3.473296 3.116861 4.031242 12 O 4.763013 3.890499 2.930171 3.225805 4.311894 13 O 6.403431 5.816048 4.591028 4.011632 4.930715 14 C 4.222921 3.782421 2.487359 1.347421 2.443671 15 H 4.929839 4.231800 2.785445 2.149531 3.454672 16 H 4.881881 4.665170 3.487154 2.140251 2.703545 17 C 3.673222 2.438439 1.345830 2.485209 3.778197 18 H 4.604316 3.452702 2.148303 2.779309 4.226519 19 H 4.038086 2.695363 2.138596 3.485118 4.659545 6 7 8 9 10 6 C 0.000000 7 H 2.183887 0.000000 8 H 3.439874 2.494792 0.000000 9 H 2.130253 4.305972 5.011895 0.000000 10 H 1.089567 2.458241 4.305035 2.492028 0.000000 11 S 4.927732 6.113882 5.155493 4.326151 5.793217 12 O 4.946677 5.647421 4.232362 4.911175 5.913747 13 O 6.009301 7.402940 6.445891 4.981564 6.828681 14 C 3.677304 5.308994 4.659206 2.640281 4.575111 15 H 4.604593 6.012785 4.936385 3.717023 5.562707 16 H 4.046481 5.940192 5.614380 2.440004 4.766608 17 C 4.213783 4.570476 2.632319 4.656933 5.301173 18 H 4.922487 5.562557 3.713245 4.932593 6.006787 19 H 4.870077 4.757380 2.427003 5.610496 5.929473 11 12 13 14 15 11 S 0.000000 12 O 1.416903 0.000000 13 O 1.414716 2.594813 0.000000 14 C 2.740595 3.234192 3.179039 0.000000 15 H 2.747181 3.077372 2.954244 1.080989 0.000000 16 H 3.166645 4.002498 3.268368 1.080787 1.795210 17 C 3.474094 2.600213 4.459440 2.942547 2.718184 18 H 3.190941 2.497889 3.881607 2.708580 2.108124 19 H 4.225513 3.087291 5.250079 4.023377 3.743905 16 17 18 19 16 H 0.000000 17 C 4.023038 0.000000 18 H 3.732608 1.080954 0.000000 19 H 5.103532 1.081511 1.799265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144394 0.6413807 0.5654461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5060425085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.995944513960E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183561 -0.000153315 -0.000132916 2 6 -0.000614362 -0.000068848 0.000334664 3 6 -0.000650623 0.000117177 0.000512310 4 6 -0.000424826 0.000152549 0.000458724 5 6 -0.000027715 0.000045018 0.000017232 6 6 0.000120647 -0.000111207 -0.000351785 7 1 -0.000006107 -0.000023606 -0.000027943 8 1 -0.000075142 -0.000013563 0.000046721 9 1 0.000014972 0.000009176 -0.000005388 10 1 0.000045282 -0.000009407 -0.000061577 11 16 0.002126542 0.000214399 -0.001618818 12 8 0.001528780 0.000208182 -0.001102853 13 8 0.000081324 -0.000986767 -0.000249623 14 6 -0.000647517 0.000292191 0.000947733 15 1 -0.000059185 0.000038830 0.000068900 16 1 -0.000050868 0.000029003 0.000101280 17 6 -0.000988701 0.000226587 0.000883513 18 1 -0.000077518 0.000027492 0.000068603 19 1 -0.000111425 0.000006110 0.000111222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126542 RMS 0.000545353 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 = 0.005308350 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03850 # 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 -3.081216 0.257322 -0.601097 2 6 0 -2.258347 1.195064 -0.092552 3 6 0 -1.013259 0.846184 0.609428 4 6 0 -0.680752 -0.595599 0.734036 5 6 0 -1.623849 -1.555190 0.136394 6 6 0 -2.755669 -1.157480 -0.477574 7 1 0 -4.003544 0.516818 -1.117127 8 1 0 -2.481793 2.258913 -0.182699 9 1 0 -1.368872 -2.610351 0.232162 10 1 0 -3.461020 -1.871084 -0.902247 11 16 0 2.070087 -0.144373 -0.700085 12 8 0 1.604591 1.192867 -0.719460 13 8 0 3.231617 -0.755538 -0.173507 14 6 0 0.437046 -1.036871 1.342591 15 1 0 1.122475 -0.402700 1.886939 16 1 0 0.695866 -2.083207 1.421119 17 6 0 -0.212558 1.820902 1.077711 18 1 0 0.717487 1.644316 1.599464 19 1 0 -0.425038 2.873641 0.950814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484866 0.000000 5 C 2.439879 2.831766 2.522534 1.472217 0.000000 6 C 1.457019 2.435166 2.869187 2.467588 1.347645 7 H 1.088262 2.134358 3.468613 3.962981 3.395215 8 H 2.130900 1.090793 2.186289 3.497483 3.922407 9 H 3.442381 3.921452 3.495200 2.187376 1.089747 10 H 2.182900 3.391651 3.957302 3.469030 2.133954 11 S 5.167890 4.571491 3.493287 3.134873 4.041691 12 O 4.779754 3.913478 2.956226 3.245621 4.325174 13 O 6.407854 5.826758 4.604072 4.019434 4.930623 14 C 4.222681 3.782369 2.487330 1.347047 2.443533 15 H 4.929196 4.230979 2.784440 2.148959 3.454697 16 H 4.881986 4.665365 3.487303 2.140126 2.703775 17 C 3.673198 2.438533 1.345544 2.485316 3.778336 18 H 4.603952 3.452583 2.147713 2.778715 4.226023 19 H 4.038420 2.695784 2.138488 3.485399 4.659932 6 7 8 9 10 6 C 0.000000 7 H 2.183917 0.000000 8 H 3.440015 2.494751 0.000000 9 H 2.130203 4.305957 5.012029 0.000000 10 H 1.089540 2.458167 4.305057 2.492084 0.000000 11 S 4.935972 6.123732 5.173305 4.333195 5.797891 12 O 4.959286 5.662717 4.257124 4.920522 5.922974 13 O 6.008462 7.406542 6.459881 4.976887 6.823994 14 C 3.677089 5.308767 4.659220 2.640120 4.574946 15 H 4.604412 6.012154 4.935416 3.717367 5.562745 16 H 4.046616 5.940310 5.614602 2.440214 4.766836 17 C 4.213916 4.570507 2.632473 4.657040 5.301274 18 H 4.922089 5.562307 3.713384 4.931998 6.006373 19 H 4.870531 4.757804 2.427546 5.610834 5.929877 11 12 13 14 15 11 S 0.000000 12 O 1.416077 0.000000 13 O 1.414199 2.596452 0.000000 14 C 2.763314 3.253759 3.191760 0.000000 15 H 2.767200 3.093798 2.969581 1.080879 0.000000 16 H 3.185446 4.017527 3.276518 1.080728 1.795296 17 C 3.497619 2.631783 4.479501 2.942620 2.716904 18 H 3.211988 2.523523 3.901741 2.708024 2.106403 19 H 4.249651 3.119970 5.273155 4.023529 3.742397 16 17 18 19 16 H 0.000000 17 C 4.023087 0.000000 18 H 3.731850 1.080921 0.000000 19 H 5.103720 1.081439 1.799264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034453 0.6378807 0.5634232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1333647646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.102190618219E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-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 -0.000177641 -0.000146867 -0.000111535 2 6 -0.000582096 -0.000069175 0.000313028 3 6 -0.000611528 0.000110480 0.000473400 4 6 -0.000393469 0.000147408 0.000418636 5 6 -0.000018368 0.000045671 0.000013487 6 6 0.000114863 -0.000104377 -0.000319676 7 1 -0.000006713 -0.000022638 -0.000024057 8 1 -0.000071283 -0.000013932 0.000043843 9 1 0.000015202 0.000009342 -0.000005350 10 1 0.000043188 -0.000008314 -0.000055720 11 16 0.001955209 0.000177428 -0.001475130 12 8 0.001449789 0.000202355 -0.000986430 13 8 0.000055550 -0.000921614 -0.000236135 14 6 -0.000580316 0.000283787 0.000840354 15 1 -0.000055053 0.000036679 0.000064457 16 1 -0.000043734 0.000027955 0.000087941 17 6 -0.000917955 0.000212980 0.000796199 18 1 -0.000073482 0.000026392 0.000065309 19 1 -0.000102161 0.000006442 0.000097378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955209 RMS 0.000501944 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 = 0.005448634 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30776 # 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 -3.083712 0.255325 -0.602552 2 6 0 -2.265819 1.194321 -0.088478 3 6 0 -1.021037 0.847778 0.615555 4 6 0 -0.685589 -0.593687 0.739460 5 6 0 -1.624068 -1.554685 0.136501 6 6 0 -2.754194 -1.158899 -0.481648 7 1 0 -4.005173 0.513204 -1.120969 8 1 0 -2.492753 2.257645 -0.175934 9 1 0 -1.366508 -2.609323 0.231218 10 1 0 -3.455477 -1.873459 -0.911352 11 16 0 2.079269 -0.143381 -0.707235 12 8 0 1.618769 1.194755 -0.728829 13 8 0 3.232487 -0.764727 -0.175616 14 6 0 0.429607 -1.033155 1.353338 15 1 0 1.114536 -0.396764 1.895531 16 1 0 0.689677 -2.078970 1.433915 17 6 0 -0.224489 1.823577 1.087943 18 1 0 0.706441 1.648053 1.608420 19 1 0 -0.440708 2.875990 0.965295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467674 1.471475 0.000000 4 C 2.876249 2.525783 1.485160 0.000000 5 C 2.439856 2.831871 2.522889 1.472351 0.000000 6 C 1.457130 2.435310 2.869572 2.467730 1.347568 7 H 1.088278 2.134318 3.468793 3.963085 3.395152 8 H 2.130849 1.090781 2.186350 3.497696 3.922510 9 H 3.442407 3.921566 3.495514 2.187407 1.089757 10 H 2.182954 3.391708 3.957661 3.469189 2.133934 11 S 5.179411 4.588257 3.513412 3.152799 4.051959 12 O 4.797061 3.937013 2.982672 3.265649 4.338687 13 O 6.412265 5.837537 4.617206 4.027150 4.930271 14 C 4.222451 3.782302 2.487288 1.346715 2.443412 15 H 4.928582 4.230206 2.783504 2.148425 3.454694 16 H 4.882068 4.665519 3.487422 2.140021 2.703991 17 C 3.673192 2.438638 1.345296 2.485401 3.778454 18 H 4.603623 3.452487 2.147184 2.778172 4.225558 19 H 4.038750 2.696197 2.138397 3.485632 4.660270 6 7 8 9 10 6 C 0.000000 7 H 2.183943 0.000000 8 H 3.440142 2.494710 0.000000 9 H 2.130160 4.305942 5.012143 0.000000 10 H 1.089514 2.458102 4.305078 2.492139 0.000000 11 S 4.944141 6.133736 5.191395 4.339925 5.802435 12 O 4.972282 5.678645 4.282527 4.929968 5.932556 13 O 6.007443 7.410164 6.474033 4.971801 6.819051 14 C 3.676897 5.308549 4.659208 2.639979 4.574802 15 H 4.604226 6.011550 4.934509 3.717652 5.562755 16 H 4.046746 5.940405 5.614775 2.440420 4.767055 17 C 4.214046 4.570551 2.632645 4.657122 5.301371 18 H 4.921723 5.562082 3.713538 4.931435 6.005986 19 H 4.870954 4.758221 2.428095 5.611117 5.930254 11 12 13 14 15 11 S 0.000000 12 O 1.415321 0.000000 13 O 1.413719 2.598019 0.000000 14 C 2.785506 3.273089 3.204043 0.000000 15 H 2.787347 3.110377 2.985090 1.080784 0.000000 16 H 3.203435 4.032115 3.283856 1.080675 1.795386 17 C 3.521205 2.663395 4.499620 2.942651 2.715714 18 H 3.233597 2.549618 3.922398 2.707504 2.104816 19 H 4.273668 3.152467 5.296118 4.023610 3.740995 16 17 18 19 16 H 0.000000 17 C 4.023092 0.000000 18 H 3.731144 1.080896 0.000000 19 H 5.103822 1.081373 1.799275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927175 0.6343990 0.5613764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7640092194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.104582729172E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172031 -0.000140644 -0.000091990 2 6 -0.000549122 -0.000068789 0.000290090 3 6 -0.000573220 0.000104377 0.000436130 4 6 -0.000362942 0.000141806 0.000380311 5 6 -0.000009550 0.000045827 0.000009142 6 6 0.000107596 -0.000097837 -0.000288062 7 1 -0.000007267 -0.000021696 -0.000020523 8 1 -0.000067234 -0.000014101 0.000040612 9 1 0.000015390 0.000009479 -0.000005495 10 1 0.000040767 -0.000007373 -0.000050003 11 16 0.001799626 0.000146304 -0.001346673 12 8 0.001375548 0.000195579 -0.000884608 13 8 0.000032004 -0.000860038 -0.000222758 14 6 -0.000521399 0.000273738 0.000747101 15 1 -0.000051299 0.000034517 0.000060212 16 1 -0.000037701 0.000026849 0.000076602 17 6 -0.000855125 0.000200209 0.000721755 18 1 -0.000069824 0.000025295 0.000062142 19 1 -0.000094215 0.000006501 0.000086016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799626 RMS 0.000462789 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 = 0.005632674 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57702 # 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 -3.086335 0.253246 -0.603862 2 6 0 -2.273428 1.193527 -0.084393 3 6 0 -1.028939 0.849389 0.621658 4 6 0 -0.690419 -0.591687 0.744792 5 6 0 -1.624178 -1.554136 0.136558 6 6 0 -2.752710 -1.160341 -0.485614 7 1 0 -4.007004 0.509455 -1.124546 8 1 0 -2.503930 2.256287 -0.169176 9 1 0 -1.363922 -2.608221 0.230161 10 1 0 -3.449890 -1.875892 -0.920255 11 16 0 2.088412 -0.142468 -0.714326 12 8 0 1.633329 1.196755 -0.737948 13 8 0 3.233196 -0.774047 -0.177749 14 6 0 0.422367 -1.029283 1.363714 15 1 0 1.106502 -0.390754 1.904232 16 1 0 0.683881 -2.074554 1.446020 17 6 0 -0.236530 1.826322 1.098026 18 1 0 0.695039 1.651972 1.617715 19 1 0 -0.456386 2.878362 0.979242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876317 2.525957 1.485415 0.000000 5 C 2.439827 2.831960 2.523205 1.472468 0.000000 6 C 1.457230 2.435444 2.869921 2.467855 1.347500 7 H 1.088294 2.134281 3.468955 3.963165 3.395092 8 H 2.130802 1.090769 2.186407 3.497873 3.922596 9 H 3.442426 3.921662 3.495790 2.187432 1.089766 10 H 2.183004 3.391764 3.957986 3.469329 2.133918 11 S 5.191031 4.605143 3.533625 3.170603 4.062035 12 O 4.814917 3.961047 3.009462 3.285856 4.352415 13 O 6.416649 5.848331 4.630378 4.034736 4.929646 14 C 4.222231 3.782223 2.487236 1.346420 2.443303 15 H 4.927997 4.229480 2.782636 2.147929 3.454669 16 H 4.882132 4.665640 3.487516 2.139934 2.704194 17 C 3.673198 2.438750 1.345079 2.485470 3.778556 18 H 4.603328 3.452411 2.146712 2.777678 4.225130 19 H 4.039069 2.696595 2.138320 3.485825 4.660567 6 7 8 9 10 6 C 0.000000 7 H 2.183966 0.000000 8 H 3.440257 2.494671 0.000000 9 H 2.130123 4.305928 5.012237 0.000000 10 H 1.089489 2.458046 4.305097 2.492193 0.000000 11 S 4.952255 6.143889 5.209684 4.346332 5.806888 12 O 4.985671 5.695191 4.308483 4.939493 5.942517 13 O 6.006253 7.413791 6.488268 4.966294 6.813884 14 C 3.676725 5.308340 4.659177 2.639852 4.574673 15 H 4.604036 6.010974 4.933667 3.717885 5.562739 16 H 4.046870 5.940481 5.614907 2.440617 4.767262 17 C 4.214171 4.570606 2.632827 4.657185 5.301465 18 H 4.921389 5.561883 3.713701 4.930910 6.005627 19 H 4.871347 4.758627 2.428637 5.611357 5.930606 11 12 13 14 15 11 S 0.000000 12 O 1.414629 0.000000 13 O 1.413273 2.599512 0.000000 14 C 2.807204 3.292211 3.215900 0.000000 15 H 2.807604 3.127115 3.000731 1.080703 0.000000 16 H 3.220677 4.046311 3.290433 1.080628 1.795480 17 C 3.544870 2.695093 4.519792 2.942654 2.714614 18 H 3.255751 2.576190 3.943539 2.707027 2.103360 19 H 4.297625 3.184879 5.318998 4.023644 3.739698 16 17 18 19 16 H 0.000000 17 C 4.023070 0.000000 18 H 3.730496 1.080876 0.000000 19 H 5.103868 1.081311 1.799294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822474 0.6309389 0.5593089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3980919147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.106791146624E-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 -0.000166414 -0.000134655 -0.000074712 2 6 -0.000516119 -0.000067824 0.000266858 3 6 -0.000536275 0.000098701 0.000401168 4 6 -0.000333945 0.000135856 0.000344646 5 6 -0.000001635 0.000045552 0.000004954 6 6 0.000099582 -0.000091640 -0.000257928 7 1 -0.000007721 -0.000020778 -0.000017389 8 1 -0.000063116 -0.000014083 0.000037234 9 1 0.000015484 0.000009589 -0.000005692 10 1 0.000038173 -0.000006574 -0.000044596 11 16 0.001659055 0.000120757 -0.001232374 12 8 0.001305391 0.000188114 -0.000795566 13 8 0.000010410 -0.000802161 -0.000209784 14 6 -0.000469863 0.000262680 0.000666341 15 1 -0.000047904 0.000032387 0.000056195 16 1 -0.000032608 0.000025731 0.000066992 17 6 -0.000798740 0.000187855 0.000657930 18 1 -0.000066473 0.000024153 0.000059109 19 1 -0.000087283 0.000006341 0.000076615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659055 RMS 0.000427522 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 = 0.005848728 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84629 # 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 -3.089080 0.251091 -0.605029 2 6 0 -2.281139 1.192685 -0.080334 3 6 0 -1.036940 0.851012 0.627715 4 6 0 -0.695223 -0.589611 0.750017 5 6 0 -1.624181 -1.553546 0.136560 6 6 0 -2.751233 -1.161805 -0.489446 7 1 0 -4.009028 0.505579 -1.127858 8 1 0 -2.515259 2.254846 -0.162499 9 1 0 -1.361118 -2.607048 0.228981 10 1 0 -3.444299 -1.878378 -0.928899 11 16 0 2.097512 -0.141624 -0.721364 12 8 0 1.648254 1.198860 -0.746830 13 8 0 3.233734 -0.783480 -0.179895 14 6 0 0.415314 -1.025276 1.373748 15 1 0 1.098384 -0.384683 1.913030 16 1 0 0.678448 -2.069982 1.457497 17 6 0 -0.248683 1.829127 1.107997 18 1 0 0.683294 1.656051 1.627346 19 1 0 -0.472104 2.880751 0.992751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471769 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832035 2.523487 1.472570 0.000000 6 C 1.457318 2.435567 2.870241 2.467965 1.347439 7 H 1.088310 2.134250 3.469101 3.963225 3.395032 8 H 2.130760 1.090756 2.186462 3.498020 3.922666 9 H 3.442439 3.921745 3.496035 2.187452 1.089776 10 H 2.183051 3.391818 3.958281 3.469451 2.133904 11 S 5.202739 4.622108 3.553890 3.188263 4.071922 12 O 4.833292 3.985522 3.036551 3.306216 4.366343 13 O 6.420985 5.859092 4.643539 4.042156 4.928740 14 C 4.222020 3.782137 2.487180 1.346157 2.443204 15 H 4.927442 4.228801 2.781831 2.147469 3.454627 16 H 4.882178 4.665734 3.487593 2.139861 2.704382 17 C 3.673215 2.438865 1.344890 2.485526 3.778646 18 H 4.603066 3.452353 2.146289 2.777231 4.224736 19 H 4.039378 2.696977 2.138254 3.485988 4.660830 6 7 8 9 10 6 C 0.000000 7 H 2.183984 0.000000 8 H 3.440361 2.494633 0.000000 9 H 2.130091 4.305913 5.012316 0.000000 10 H 1.089465 2.457999 4.305116 2.492246 0.000000 11 S 4.960331 6.154180 5.228102 4.352423 5.811286 12 O 4.999448 5.712325 4.334904 4.949087 5.952868 13 O 6.004897 7.417405 6.502511 4.960367 6.808518 14 C 3.676569 5.308140 4.659132 2.639736 4.574557 15 H 4.603842 6.010426 4.932884 3.718074 5.562701 16 H 4.046985 5.940540 5.615006 2.440803 4.767456 17 C 4.214292 4.570669 2.633014 4.657234 5.301556 18 H 4.921088 5.561710 3.713872 4.930422 6.005297 19 H 4.871714 4.759017 2.429165 5.611562 5.930934 11 12 13 14 15 11 S 0.000000 12 O 1.413994 0.000000 13 O 1.412858 2.600929 0.000000 14 C 2.828448 3.311158 3.227345 0.000000 15 H 2.827961 3.144014 3.016470 1.080633 0.000000 16 H 3.237243 4.060162 3.296305 1.080586 1.795575 17 C 3.568620 2.726902 4.540001 2.942640 2.713599 18 H 3.278427 2.603245 3.965119 2.706591 2.102025 19 H 4.321558 3.217269 5.341809 4.023644 3.738503 16 17 18 19 16 H 0.000000 17 C 4.023031 0.000000 18 H 3.729905 1.080861 0.000000 19 H 5.103873 1.081255 1.799319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720239 0.6275034 0.5572240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0357335087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.108834058836E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160493 -0.000128847 -0.000059951 2 6 -0.000483633 -0.000066428 0.000244116 3 6 -0.000501037 0.000093316 0.000368878 4 6 -0.000306950 0.000129637 0.000312226 5 6 0.000005089 0.000044897 0.000001469 6 6 0.000091412 -0.000085817 -0.000229925 7 1 -0.000008028 -0.000019879 -0.000014688 8 1 -0.000059027 -0.000013908 0.000033864 9 1 0.000015452 0.000009665 -0.000005840 10 1 0.000035544 -0.000005892 -0.000039611 11 16 0.001532339 0.000100301 -0.001131033 12 8 0.001238776 0.000180195 -0.000717473 13 8 -0.000009449 -0.000747845 -0.000197432 14 6 -0.000424812 0.000250989 0.000596526 15 1 -0.000044836 0.000030303 0.000052419 16 1 -0.000028321 0.000024616 0.000058856 17 6 -0.000747532 0.000175723 0.000602687 18 1 -0.000063362 0.000022952 0.000056178 19 1 -0.000081131 0.000006022 0.000068733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532339 RMS 0.000395742 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 = 0.006096475 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.11555 # 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 -3.091934 0.248865 -0.606059 2 6 0 -2.288919 1.191796 -0.076327 3 6 0 -1.045018 0.852642 0.633717 4 6 0 -0.699992 -0.587467 0.755128 5 6 0 -1.624083 -1.552920 0.136512 6 6 0 -2.749776 -1.163290 -0.493128 7 1 0 -4.011228 0.501588 -1.130920 8 1 0 -2.526683 2.253328 -0.155960 9 1 0 -1.358110 -2.605810 0.227687 10 1 0 -3.438733 -1.880910 -0.937249 11 16 0 2.106568 -0.140837 -0.728360 12 8 0 1.663520 1.201064 -0.755490 13 8 0 3.234086 -0.793009 -0.182048 14 6 0 0.408433 -1.021154 1.383470 15 1 0 1.090192 -0.378563 1.921914 16 1 0 0.673343 -2.065277 1.468410 17 6 0 -0.260946 1.831978 1.117881 18 1 0 0.671227 1.660262 1.637306 19 1 0 -0.487874 2.883150 1.005894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439760 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435682 2.870534 2.468062 1.347384 7 H 1.088324 2.134221 3.469234 3.963269 3.394974 8 H 2.130720 1.090744 2.186513 3.498142 3.922722 9 H 3.442447 3.921816 3.496252 2.187469 1.089785 10 H 2.183094 3.391870 3.958550 3.469559 2.133893 11 S 5.214523 4.639113 3.574178 3.205775 4.081634 12 O 4.852150 4.010377 3.063899 3.326711 4.380460 13 O 6.425248 5.869771 4.656648 4.049385 4.927550 14 C 4.221817 3.782045 2.487119 1.345921 2.443112 15 H 4.926915 4.228166 2.781086 2.147042 3.454571 16 H 4.882211 4.665805 3.487654 2.139799 2.704557 17 C 3.673242 2.438984 1.344724 2.485572 3.778725 18 H 4.602836 3.452312 2.145911 2.776826 4.224378 19 H 4.039675 2.697340 2.138197 3.486124 4.661063 6 7 8 9 10 6 C 0.000000 7 H 2.184000 0.000000 8 H 3.440455 2.494597 0.000000 9 H 2.130063 4.305899 5.012381 0.000000 10 H 1.089442 2.457957 4.305133 2.492298 0.000000 11 S 4.968382 6.164592 5.246588 4.358223 5.815656 12 O 5.013600 5.730007 4.361708 4.958748 5.963606 13 O 6.003372 7.420977 6.516694 4.954028 6.802968 14 C 3.676426 5.307947 4.659075 2.639629 4.574451 15 H 4.603649 6.009904 4.932159 3.718228 5.562646 16 H 4.047092 5.940582 5.615077 2.440978 4.767637 17 C 4.214411 4.570739 2.633205 4.657272 5.301644 18 H 4.920818 5.561563 3.714048 4.929970 6.004998 19 H 4.872057 4.759394 2.429675 5.611737 5.931243 11 12 13 14 15 11 S 0.000000 12 O 1.413410 0.000000 13 O 1.412473 2.602276 0.000000 14 C 2.849289 3.329962 3.238397 0.000000 15 H 2.848418 3.161079 3.032276 1.080574 0.000000 16 H 3.253214 4.073717 3.301527 1.080549 1.795670 17 C 3.592454 2.758829 4.560221 2.942613 2.712663 18 H 3.301596 2.630775 3.987082 2.706193 2.100795 19 H 4.345488 3.249674 5.364544 4.023620 3.737400 16 17 18 19 16 H 0.000000 17 C 4.022980 0.000000 18 H 3.729366 1.080849 0.000000 19 H 5.103849 1.081202 1.799347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620330 0.6240949 0.5551253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6770436370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.110727479151E-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=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154065 -0.000123167 -0.000047764 2 6 -0.000452042 -0.000064734 0.000222384 3 6 -0.000467694 0.000088099 0.000339408 4 6 -0.000282206 0.000123196 0.000283300 5 6 0.000010483 0.000043912 -0.000000986 6 6 0.000083512 -0.000080361 -0.000204414 7 1 -0.000008160 -0.000018991 -0.000012420 8 1 -0.000055039 -0.000013610 0.000030617 9 1 0.000015265 0.000009698 -0.000005873 10 1 0.000032982 -0.000005300 -0.000035100 11 16 0.001418172 0.000084339 -0.001041415 12 8 0.001175255 0.000172026 -0.000648572 13 8 -0.000027773 -0.000696812 -0.000185877 14 6 -0.000385460 0.000238877 0.000536269 15 1 -0.000042062 0.000028271 0.000048893 16 1 -0.000024723 0.000023507 0.000051974 17 6 -0.000700449 0.000163760 0.000554251 18 1 -0.000060425 0.000021698 0.000053301 19 1 -0.000075573 0.000005595 0.000062026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418172 RMS 0.000367044 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 = 0.006377873 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38482 # 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 -3.094878 0.246575 -0.606966 2 6 0 -2.296740 1.190864 -0.072394 3 6 0 -1.053153 0.854274 0.639658 4 6 0 -0.704721 -0.585270 0.760133 5 6 0 -1.623894 -1.552262 0.136426 6 6 0 -2.748343 -1.164793 -0.496654 7 1 0 -4.013578 0.497492 -1.133760 8 1 0 -2.538152 2.251739 -0.149599 9 1 0 -1.354923 -2.604511 0.226300 10 1 0 -3.433214 -1.883481 -0.945292 11 16 0 2.115583 -0.140094 -0.735327 12 8 0 1.679102 1.203363 -0.763935 13 8 0 3.234240 -0.802616 -0.184202 14 6 0 0.401704 -1.016939 1.392917 15 1 0 1.081933 -0.372411 1.930879 16 1 0 0.668529 -2.060461 1.478825 17 6 0 -0.273307 1.834861 1.127694 18 1 0 0.658864 1.664577 1.647574 19 1 0 -0.503694 2.885547 1.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486004 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457469 2.435788 2.870803 2.468148 1.347334 7 H 1.088339 2.134197 3.469354 3.963299 3.394917 8 H 2.130684 1.090732 2.186562 3.498242 3.922768 9 H 3.442451 3.921877 3.496445 2.187482 1.089794 10 H 2.183134 3.391920 3.958795 3.469654 2.133884 11 S 5.226365 4.656128 3.594473 3.223150 4.091193 12 O 4.871445 4.035556 3.091465 3.347328 4.394758 13 O 6.429407 5.880324 4.669665 4.056405 4.926077 14 C 4.221621 3.781948 2.487056 1.345708 2.443028 15 H 4.926414 4.227573 2.780396 2.146646 3.454506 16 H 4.882231 4.665857 3.487703 2.139749 2.704719 17 C 3.673277 2.439104 1.344578 2.485610 3.778797 18 H 4.602636 3.452287 2.145574 2.776459 4.224050 19 H 4.039961 2.697685 2.138145 3.486237 4.661271 6 7 8 9 10 6 C 0.000000 7 H 2.184014 0.000000 8 H 3.440541 2.494562 0.000000 9 H 2.130040 4.305884 5.012435 0.000000 10 H 1.089420 2.457921 4.305150 2.492349 0.000000 11 S 4.976420 6.175102 5.265091 4.363771 5.820020 12 O 5.028109 5.748185 4.388819 4.968479 5.974719 13 O 6.001675 7.424474 6.530757 4.947298 6.797240 14 C 3.676294 5.307760 4.659009 2.639531 4.574353 15 H 4.603456 6.009408 4.931487 3.718351 5.562576 16 H 4.047191 5.940611 5.615126 2.441141 4.767804 17 C 4.214527 4.570816 2.633398 4.657299 5.301731 18 H 4.920580 5.561440 3.714229 4.929551 6.004729 19 H 4.872379 4.759757 2.430167 5.611886 5.931532 11 12 13 14 15 11 S 0.000000 12 O 1.412872 0.000000 13 O 1.412115 2.603554 0.000000 14 C 2.869784 3.348656 3.249077 0.000000 15 H 2.868982 3.178316 3.048126 1.080524 0.000000 16 H 3.268676 4.087025 3.306162 1.080516 1.795765 17 C 3.616364 2.790870 4.580420 2.942575 2.711795 18 H 3.325219 2.658755 4.009365 2.705828 2.099659 19 H 4.369418 3.282106 5.387182 4.023575 3.736379 16 17 18 19 16 H 0.000000 17 C 4.022920 0.000000 18 H 3.728871 1.080840 0.000000 19 H 5.103802 1.081153 1.799377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522581 0.6207154 0.5530166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3221116411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485349322E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000147011 -0.000117546 -0.000038049 2 6 -0.000421626 -0.000062868 0.000201985 3 6 -0.000436292 0.000082977 0.000312688 4 6 -0.000259769 0.000116552 0.000257892 5 6 0.000014481 0.000042629 -0.000002286 6 6 0.000076177 -0.000075267 -0.000181524 7 1 -0.000008106 -0.000018105 -0.000010568 8 1 -0.000051196 -0.000013227 0.000027560 9 1 0.000014918 0.000009677 -0.000005756 10 1 0.000030554 -0.000004775 -0.000031075 11 16 0.001315233 0.000072284 -0.000962293 12 8 0.001114449 0.000163770 -0.000587253 13 8 -0.000044718 -0.000648749 -0.000175243 14 6 -0.000351128 0.000226476 0.000484361 15 1 -0.000039551 0.000026289 0.000045624 16 1 -0.000021716 0.000022406 0.000046165 17 6 -0.000656632 0.000151973 0.000511131 18 1 -0.000057598 0.000020401 0.000050430 19 1 -0.000070468 0.000005103 0.000056211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315233 RMS 0.000341043 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 = 0.006703783 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65409 # 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 -3.097894 0.244226 -0.607772 2 6 0 -2.304578 1.189891 -0.068549 3 6 0 -1.061330 0.855900 0.645537 4 6 0 -0.709412 -0.583031 0.765043 5 6 0 -1.623627 -1.551579 0.136319 6 6 0 -2.746938 -1.166313 -0.500024 7 1 0 -4.016048 0.493305 -1.136416 8 1 0 -2.549625 2.250085 -0.143440 9 1 0 -1.351587 -2.603161 0.224853 10 1 0 -3.427749 -1.886086 -0.953029 11 16 0 2.124560 -0.139377 -0.742281 12 8 0 1.694973 1.205752 -0.772168 13 8 0 3.234184 -0.812286 -0.186357 14 6 0 0.395107 -1.012652 1.402129 15 1 0 1.073610 -0.366241 1.939927 16 1 0 0.663967 -2.055557 1.488810 17 6 0 -0.285751 1.837760 1.137445 18 1 0 0.646238 1.668966 1.658120 19 1 0 -0.519551 2.887931 1.031278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524171 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 1.088352 2.134175 3.469465 3.963318 3.394861 8 H 2.130651 1.090719 2.186609 3.498324 3.922804 9 H 3.442451 3.921929 3.496617 2.187492 1.089803 10 H 2.183171 3.391969 3.959020 3.469738 2.133876 11 S 5.238250 4.673128 3.614763 3.240409 4.100629 12 O 4.891128 4.061003 3.119214 3.368061 4.409233 13 O 6.433430 5.890711 4.682556 4.063209 4.924328 14 C 4.221433 3.781849 2.486991 1.345516 2.442950 15 H 4.925940 4.227018 2.779756 2.146280 3.454434 16 H 4.882239 4.665894 3.487742 2.139706 2.704869 17 C 3.673320 2.439224 1.344449 2.485639 3.778860 18 H 4.602464 3.452276 2.145272 2.776124 4.223752 19 H 4.040236 2.698014 2.138099 3.486331 4.661457 6 7 8 9 10 6 C 0.000000 7 H 2.184025 0.000000 8 H 3.440620 2.494529 0.000000 9 H 2.130020 4.305869 5.012478 0.000000 10 H 1.089399 2.457890 4.305165 2.492399 0.000000 11 S 4.984454 6.185684 5.283573 4.369116 5.824392 12 O 5.042949 5.766803 4.416169 4.978293 5.986189 13 O 5.999795 7.427856 6.544647 4.940204 6.791331 14 C 3.676172 5.307579 4.658935 2.639439 4.574263 15 H 4.603267 6.008937 4.930863 3.718450 5.562495 16 H 4.047282 5.940627 5.615155 2.441294 4.767960 17 C 4.214641 4.570899 2.633591 4.657318 5.301816 18 H 4.920370 5.561341 3.714412 4.929161 6.004487 19 H 4.872682 4.760107 2.430639 5.612014 5.931806 11 12 13 14 15 11 S 0.000000 12 O 1.412377 0.000000 13 O 1.411780 2.604769 0.000000 14 C 2.890002 3.367274 3.259416 0.000000 15 H 2.889672 3.195734 3.064004 1.080482 0.000000 16 H 3.283725 4.100138 3.310276 1.080487 1.795857 17 C 3.640335 2.823000 4.600559 2.942528 2.710989 18 H 3.349248 2.687139 4.031895 2.705490 2.098603 19 H 4.393339 3.314554 5.409692 4.023515 3.735431 16 17 18 19 16 H 0.000000 17 C 4.022852 0.000000 18 H 3.728412 1.080832 0.000000 19 H 5.103737 1.081108 1.799408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426804 0.6173665 0.5509012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9709980743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.114119720375E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139335 -0.000111937 -0.000030587 2 6 -0.000392537 -0.000060924 0.000183059 3 6 -0.000406786 0.000077870 0.000288526 4 6 -0.000239604 0.000109736 0.000235845 5 6 0.000017137 0.000041076 -0.000002451 6 6 0.000069551 -0.000070521 -0.000161206 7 1 -0.000007877 -0.000017219 -0.000009086 8 1 -0.000047525 -0.000012789 0.000024735 9 1 0.000014422 0.000009594 -0.000005485 10 1 0.000028305 -0.000004294 -0.000027515 11 16 0.001222305 0.000063516 -0.000892459 12 8 0.001056047 0.000155613 -0.000532110 13 8 -0.000060430 -0.000603343 -0.000165635 14 6 -0.000321234 0.000213868 0.000439752 15 1 -0.000037276 0.000024363 0.000042615 16 1 -0.000019223 0.000021302 0.000041274 17 6 -0.000615390 0.000140424 0.000472117 18 1 -0.000054835 0.000019083 0.000047529 19 1 -0.000065716 0.000004581 0.000051082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222305 RMS 0.000317391 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 = 0.007084181 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92336 # 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 -3.100959 0.241827 -0.608497 2 6 0 -2.312410 1.188878 -0.064800 3 6 0 -1.069535 0.857512 0.651357 4 6 0 -0.714071 -0.580764 0.769881 5 6 0 -1.623300 -1.550877 0.136211 6 6 0 -2.745560 -1.167848 -0.503243 7 1 0 -4.018601 0.489039 -1.138930 8 1 0 -2.561068 2.248371 -0.137497 9 1 0 -1.348134 -2.601768 0.223385 10 1 0 -3.422343 -1.888717 -0.960471 11 16 0 2.133505 -0.138670 -0.749243 12 8 0 1.711107 1.208229 -0.780190 13 8 0 3.233904 -0.822005 -0.188514 14 6 0 0.388616 -1.008314 1.411149 15 1 0 1.065220 -0.360073 1.949066 16 1 0 0.659613 -2.050589 1.498439 17 6 0 -0.298257 1.840658 1.147131 18 1 0 0.633390 1.673404 1.668900 19 1 0 -0.535423 2.890290 1.043566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524355 1.472872 0.000000 6 C 1.457591 2.435982 2.871279 2.468291 1.347249 7 H 1.088366 2.134155 3.469566 3.963327 3.394807 8 H 2.130621 1.090707 2.186653 3.498391 3.922832 9 H 3.442449 3.921973 3.496770 2.187499 1.089811 10 H 2.183206 3.392015 3.959225 3.469812 2.133871 11 S 5.250162 4.690096 3.635041 3.257587 4.109980 12 O 4.911150 4.086667 3.147110 3.388909 4.423881 13 O 6.437283 5.900894 4.695290 4.069794 4.922309 14 C 4.221251 3.781748 2.486925 1.345341 2.442877 15 H 4.925491 4.226499 2.779162 2.145940 3.454359 16 H 4.882239 4.665917 3.487772 2.139671 2.705008 17 C 3.673368 2.439345 1.344336 2.485660 3.778916 18 H 4.602316 3.452277 2.145001 2.775817 4.223478 19 H 4.040501 2.698325 2.138058 3.486407 4.661623 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.440692 2.494498 0.000000 9 H 2.130003 4.305855 5.012514 0.000000 10 H 1.089378 2.457864 4.305180 2.492448 0.000000 11 S 4.992494 6.196312 5.302000 4.374319 5.828784 12 O 5.058095 5.785801 4.443696 4.988206 5.997990 13 O 5.997721 7.431081 6.558316 4.932778 6.785236 14 C 3.676059 5.307404 4.658856 2.639353 4.574178 15 H 4.603082 6.008490 4.930283 3.718528 5.562408 16 H 4.047365 5.940633 5.615170 2.441436 4.768103 17 C 4.214752 4.570986 2.633783 4.657328 5.301900 18 H 4.920185 5.561264 3.714596 4.928798 6.004271 19 H 4.872967 4.760444 2.431092 5.612121 5.932064 11 12 13 14 15 11 S 0.000000 12 O 1.411918 0.000000 13 O 1.411468 2.605923 0.000000 14 C 2.910019 3.385854 3.269449 0.000000 15 H 2.910520 3.213344 3.079906 1.080446 0.000000 16 H 3.298464 4.113111 3.313941 1.080461 1.795947 17 C 3.664347 2.855184 4.620593 2.942472 2.710238 18 H 3.373629 2.715861 4.054592 2.705173 2.097618 19 H 4.417232 3.346986 5.432033 4.023441 3.734548 16 17 18 19 16 H 0.000000 17 C 4.022777 0.000000 18 H 3.727984 1.080825 0.000000 19 H 5.103656 1.081065 1.799439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332799 0.6140490 0.5487826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6237305481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.115640988859E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-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 -0.000131121 -0.000106342 -0.000025057 2 6 -0.000364841 -0.000058969 0.000165626 3 6 -0.000379086 0.000072746 0.000266635 4 6 -0.000221570 0.000102764 0.000216866 5 6 0.000018577 0.000039279 -0.000001589 6 6 0.000063676 -0.000066091 -0.000143313 7 1 -0.000007494 -0.000016330 -0.000007926 8 1 -0.000044040 -0.000012322 0.000022149 9 1 0.000013795 0.000009442 -0.000005073 10 1 0.000026250 -0.000003843 -0.000024383 11 16 0.001138255 0.000057557 -0.000830786 12 8 0.000999835 0.000147658 -0.000481958 13 8 -0.000075006 -0.000560351 -0.000157109 14 6 -0.000295308 0.000201122 0.000401551 15 1 -0.000035219 0.000022494 0.000039880 16 1 -0.000017177 0.000020189 0.000037177 17 6 -0.000576196 0.000129180 0.000436246 18 1 -0.000052097 0.000017762 0.000044590 19 1 -0.000061234 0.000004054 0.000046472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138255 RMS 0.000295784 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 = 0.007538243 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19263 # 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 -3.104051 0.239381 -0.609166 2 6 0 -2.320217 1.187825 -0.061153 3 6 0 -1.077757 0.859101 0.657122 4 6 0 -0.718708 -0.578483 0.774670 5 6 0 -1.622928 -1.550163 0.136126 6 6 0 -2.744205 -1.169397 -0.506321 7 1 0 -4.021203 0.484707 -1.141346 8 1 0 -2.572452 2.246600 -0.131778 9 1 0 -1.344603 -2.600343 0.221937 10 1 0 -3.416993 -1.891369 -0.967640 11 16 0 2.142425 -0.137956 -0.756234 12 8 0 1.727479 1.210794 -0.787990 13 8 0 3.233388 -0.831758 -0.190675 14 6 0 0.382204 -1.003948 1.420029 15 1 0 1.056754 -0.353927 1.958315 16 1 0 0.655418 -2.045581 1.507790 17 6 0 -0.310798 1.843542 1.156741 18 1 0 0.620366 1.677863 1.679862 19 1 0 -0.551278 2.892613 1.055590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 1.088379 2.134138 3.469659 3.963327 3.394753 8 H 2.130592 1.090695 2.186694 3.498444 3.922853 9 H 3.442445 3.922012 3.496905 2.187504 1.089820 10 H 2.183239 3.392060 3.959415 3.469878 2.133867 11 S 5.262084 4.707017 3.655307 3.274723 4.119287 12 O 4.931460 4.112500 3.175120 3.409875 4.438705 13 O 6.440932 5.910839 4.707838 4.076163 4.920032 14 C 4.221075 3.781646 2.486858 1.345182 2.442808 15 H 4.925066 4.226012 2.778610 2.145625 3.454280 16 H 4.882230 4.665930 3.487794 2.139641 2.705137 17 C 3.673421 2.439466 1.344235 2.485674 3.778965 18 H 4.602191 3.452288 2.144758 2.775534 4.223226 19 H 4.040755 2.698622 2.138020 3.486468 4.661771 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 3.440759 2.494469 0.000000 9 H 2.129989 4.305841 5.012543 0.000000 10 H 1.089358 2.457840 4.305194 2.492497 0.000000 11 S 5.000549 6.206959 5.320350 4.379444 5.833205 12 O 5.073520 5.805119 4.471344 4.998240 6.010098 13 O 5.995436 7.434107 6.571723 4.925053 6.778940 14 C 3.675953 5.307233 4.658772 2.639273 4.574098 15 H 4.602903 6.008066 4.929743 3.718590 5.562316 16 H 4.047441 5.940628 5.615171 2.441570 4.768236 17 C 4.214861 4.571077 2.633974 4.657330 5.301981 18 H 4.920023 5.561205 3.714780 4.928457 6.004077 19 H 4.873235 4.760769 2.431526 5.612211 5.932307 11 12 13 14 15 11 S 0.000000 12 O 1.411494 0.000000 13 O 1.411176 2.607022 0.000000 14 C 2.929922 3.404438 3.279218 0.000000 15 H 2.931570 3.231163 3.095839 1.080416 0.000000 16 H 3.313009 4.126003 3.317240 1.080439 1.796034 17 C 3.688375 2.887373 4.640476 2.942409 2.709536 18 H 3.398297 2.744840 4.077375 2.704874 2.096697 19 H 4.441069 3.379355 5.454156 4.023356 3.733725 16 17 18 19 16 H 0.000000 17 C 4.022696 0.000000 18 H 3.727582 1.080820 0.000000 19 H 5.103564 1.081024 1.799468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240354 0.6107637 0.5466636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2803027762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.117058164846E-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=5.87D-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 -0.000122503 -0.000100754 -0.000021132 2 6 -0.000338578 -0.000057059 0.000149655 3 6 -0.000353070 0.000067575 0.000246681 4 6 -0.000205499 0.000095651 0.000200652 5 6 0.000018969 0.000037264 0.000000108 6 6 0.000058516 -0.000061974 -0.000127604 7 1 -0.000006986 -0.000015442 -0.000007030 8 1 -0.000040745 -0.000011841 0.000019802 9 1 0.000013064 0.000009223 -0.000004548 10 1 0.000024394 -0.000003410 -0.000021639 11 16 0.001062178 0.000053904 -0.000776202 12 8 0.000945651 0.000140049 -0.000435841 13 8 -0.000088577 -0.000519556 -0.000149724 14 6 -0.000272939 0.000188300 0.000368992 15 1 -0.000033365 0.000020678 0.000037408 16 1 -0.000015528 0.000019065 0.000033770 17 6 -0.000538657 0.000118324 0.000402780 18 1 -0.000049356 0.000016452 0.000041609 19 1 -0.000056970 0.000003550 0.000042263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062178 RMS 0.000275970 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 = 0.008070930 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46190 # 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 -3.107149 0.236896 -0.609801 2 6 0 -2.327982 1.186733 -0.057611 3 6 0 -1.085983 0.860659 0.662835 4 6 0 -0.723334 -0.576203 0.779436 5 6 0 -1.622531 -1.549446 0.136083 6 6 0 -2.742871 -1.170960 -0.509268 7 1 0 -4.023819 0.480321 -1.143705 8 1 0 -2.583754 2.244775 -0.126282 9 1 0 -1.341027 -2.598896 0.220549 10 1 0 -3.411695 -1.894035 -0.974560 11 16 0 2.151332 -0.137215 -0.763277 12 8 0 1.744063 1.213449 -0.795555 13 8 0 3.232623 -0.841533 -0.192849 14 6 0 0.375835 -0.999577 1.428823 15 1 0 1.048197 -0.347822 1.967700 16 1 0 0.651330 -2.040558 1.516946 17 6 0 -0.323345 1.846397 1.166257 18 1 0 0.607215 1.682319 1.690944 19 1 0 -0.567080 2.894891 1.067335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472976 0.000000 6 C 1.457691 2.436153 2.871686 2.468405 1.347179 7 H 1.088391 2.134123 3.469745 3.963321 3.394702 8 H 2.130566 1.090683 2.186733 3.498486 3.922869 9 H 3.442439 3.922046 3.497026 2.187508 1.089828 10 H 2.183269 3.392103 3.959588 3.469937 2.133864 11 S 5.274005 4.723881 3.675562 3.291866 4.128593 12 O 4.952012 4.138457 3.203205 3.430962 4.453706 13 O 6.444344 5.920514 4.720171 4.082320 4.917505 14 C 4.220904 3.781543 2.486791 1.345036 2.442744 15 H 4.924663 4.225556 2.778097 2.145333 3.454201 16 H 4.882213 4.665933 3.487810 2.139616 2.705257 17 C 3.673478 2.439585 1.344146 2.485681 3.779007 18 H 4.602083 3.452308 2.144539 2.775270 4.222992 19 H 4.040998 2.698903 2.137984 3.486515 4.661902 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.440820 2.494441 0.000000 9 H 2.129977 4.305827 5.012566 0.000000 10 H 1.089339 2.457819 4.305208 2.492544 0.000000 11 S 5.008629 6.217601 5.338603 4.384559 5.837664 12 O 5.089199 5.824702 4.499063 5.008416 6.022486 13 O 5.992927 7.436894 6.584829 4.917063 6.772429 14 C 3.675853 5.307067 4.658685 2.639198 4.574023 15 H 4.602730 6.007663 4.929239 3.718638 5.562221 16 H 4.047511 5.940616 5.615162 2.441695 4.768358 17 C 4.214965 4.571170 2.634162 4.657325 5.302059 18 H 4.919878 5.561161 3.714963 4.928135 6.003903 19 H 4.873487 4.761080 2.431943 5.612284 5.932535 11 12 13 14 15 11 S 0.000000 12 O 1.411100 0.000000 13 O 1.410902 2.608068 0.000000 14 C 2.949807 3.423068 3.288774 0.000000 15 H 2.952880 3.249212 3.111823 1.080390 0.000000 16 H 3.327482 4.138875 3.320262 1.080418 1.796117 17 C 3.712391 2.919505 4.660156 2.942340 2.708881 18 H 3.423186 2.773976 4.100156 2.704590 2.095837 19 H 4.464815 3.411596 5.476009 4.023262 3.732956 16 17 18 19 16 H 0.000000 17 C 4.022610 0.000000 18 H 3.727201 1.080815 0.000000 19 H 5.103462 1.080986 1.799496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149259 0.6075108 0.5445470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9406805537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.118379148724E-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 -0.000113663 -0.000095216 -0.000018449 2 6 -0.000313732 -0.000055220 0.000135043 3 6 -0.000328612 0.000062364 0.000228357 4 6 -0.000191192 0.000088411 0.000186851 5 6 0.000018499 0.000035062 0.000002419 6 6 0.000053995 -0.000058151 -0.000113826 7 1 -0.000006389 -0.000014559 -0.000006343 8 1 -0.000037640 -0.000011361 0.000017681 9 1 0.000012257 0.000008937 -0.000003941 10 1 0.000022722 -0.000002991 -0.000019235 11 16 0.000993237 0.000052151 -0.000727757 12 8 0.000893451 0.000132882 -0.000393030 13 8 -0.000101212 -0.000480808 -0.000143495 14 6 -0.000253786 0.000175464 0.000341389 15 1 -0.000031715 0.000018920 0.000035213 16 1 -0.000014225 0.000017926 0.000030962 17 6 -0.000502512 0.000107933 0.000371188 18 1 -0.000046599 0.000015172 0.000038608 19 1 -0.000052883 0.000003085 0.000038365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993237 RMS 0.000257746 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 = 0.008694699 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73117 # 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 -3.110233 0.234375 -0.610421 2 6 0 -2.335690 1.185601 -0.054175 3 6 0 -1.094201 0.862176 0.668497 4 6 0 -0.727964 -0.573938 0.784209 5 6 0 -1.622125 -1.548734 0.136105 6 6 0 -2.741553 -1.172535 -0.512095 7 1 0 -4.026419 0.475894 -1.146044 8 1 0 -2.594952 2.242899 -0.121008 9 1 0 -1.337443 -2.597441 0.219258 10 1 0 -3.406440 -1.896712 -0.981257 11 16 0 2.160235 -0.136428 -0.770397 12 8 0 1.760838 1.216198 -0.802865 13 8 0 3.231596 -0.851321 -0.195046 14 6 0 0.369475 -0.995225 1.437590 15 1 0 1.039527 -0.341783 1.977258 16 1 0 0.647289 -2.035546 1.525994 17 6 0 -0.335865 1.849211 1.175651 18 1 0 0.593991 1.686750 1.702077 19 1 0 -0.582785 2.897112 1.078775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472464 0.000000 4 C 2.876381 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871866 2.468453 1.347149 7 H 1.088403 2.134110 3.469823 3.963310 3.394651 8 H 2.130542 1.090671 2.186771 3.498519 3.922880 9 H 3.442431 3.922075 3.497132 2.187509 1.089836 10 H 2.183297 3.392144 3.959747 3.469990 2.133862 11 S 5.285917 4.740683 3.695806 3.309064 4.137946 12 O 4.972761 4.164495 3.231330 3.452177 4.468888 13 O 6.447485 5.929888 4.732262 4.088275 4.914738 14 C 4.220738 3.781439 2.486724 1.344902 2.442684 15 H 4.924281 4.225128 2.777619 2.145061 3.454123 16 H 4.882190 4.665929 3.487820 2.139595 2.705368 17 C 3.673536 2.439703 1.344067 2.485683 3.779041 18 H 4.601990 3.452333 2.144342 2.775024 4.222771 19 H 4.041231 2.699170 2.137952 3.486551 4.662017 6 7 8 9 10 6 C 0.000000 7 H 2.184053 0.000000 8 H 3.440877 2.494415 0.000000 9 H 2.129967 4.305813 5.012585 0.000000 10 H 1.089321 2.457801 4.305220 2.492591 0.000000 11 S 5.016748 6.228220 5.356744 4.389732 5.842168 12 O 5.105107 5.844499 4.526804 5.018758 6.035131 13 O 5.990176 7.439400 6.597601 4.908839 6.765685 14 C 3.675759 5.306905 4.658595 2.639128 4.573951 15 H 4.602563 6.007280 4.928766 3.718674 5.562125 16 H 4.047573 5.940595 5.615144 2.441812 4.768470 17 C 4.215065 4.571264 2.634348 4.657312 5.302133 18 H 4.919748 5.561128 3.715144 4.927827 6.003743 19 H 4.873723 4.761379 2.432342 5.612343 5.932749 11 12 13 14 15 11 S 0.000000 12 O 1.410734 0.000000 13 O 1.410644 2.609063 0.000000 14 C 2.969775 3.441792 3.298173 0.000000 15 H 2.974520 3.267519 3.127890 1.080369 0.000000 16 H 3.342015 4.151798 3.323102 1.080400 1.796197 17 C 3.736359 2.951508 4.679579 2.942267 2.708271 18 H 3.448221 2.803157 4.122843 2.704321 2.095035 19 H 4.488425 3.443633 5.497533 4.023162 3.732239 16 17 18 19 16 H 0.000000 17 C 4.022520 0.000000 18 H 3.726840 1.080810 0.000000 19 H 5.103352 1.080949 1.799523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059309 0.6042905 0.5424348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6048069220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.119610998164E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 -0.000104781 -0.000089767 -0.000016710 2 6 -0.000290293 -0.000053474 0.000121703 3 6 -0.000305615 0.000057111 0.000211407 4 6 -0.000178447 0.000081087 0.000175119 5 6 0.000017345 0.000032696 0.000005163 6 6 0.000050022 -0.000054621 -0.000101744 7 1 -0.000005735 -0.000013686 -0.000005813 8 1 -0.000034717 -0.000010886 0.000015769 9 1 0.000011401 0.000008596 -0.000003281 10 1 0.000021220 -0.000002585 -0.000017121 11 16 0.000930782 0.000051970 -0.000684580 12 8 0.000843243 0.000126215 -0.000353013 13 8 -0.000113008 -0.000444009 -0.000138425 14 6 -0.000237562 0.000162684 0.000318157 15 1 -0.000030256 0.000017219 0.000033277 16 1 -0.000013233 0.000016771 0.000028678 17 6 -0.000467589 0.000098073 0.000341089 18 1 -0.000043819 0.000013938 0.000035601 19 1 -0.000048957 0.000002669 0.000034725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930782 RMS 0.000240957 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 = 0.009417789 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00044 # 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 -3.113286 0.231823 -0.611043 2 6 0 -2.343327 1.184428 -0.050845 3 6 0 -1.102400 0.863643 0.674107 4 6 0 -0.732611 -0.571705 0.789014 5 6 0 -1.621727 -1.548039 0.136210 6 6 0 -2.740248 -1.174124 -0.514814 7 1 0 -4.028974 0.471435 -1.148393 8 1 0 -2.606025 2.240973 -0.115952 9 1 0 -1.333882 -2.595989 0.218098 10 1 0 -3.401224 -1.899393 -0.987756 11 16 0 2.169146 -0.135574 -0.777617 12 8 0 1.777782 1.219048 -0.809895 13 8 0 3.230292 -0.861110 -0.197276 14 6 0 0.363081 -0.990918 1.446394 15 1 0 1.030714 -0.335835 1.987034 16 1 0 0.643234 -2.030576 1.535026 17 6 0 -0.348320 1.851970 1.184891 18 1 0 0.580753 1.691137 1.713186 19 1 0 -0.598342 2.899269 1.089872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872033 2.468497 1.347121 7 H 1.088414 2.134098 3.469894 3.963294 3.394602 8 H 2.130520 1.090659 2.186805 3.498543 3.922887 9 H 3.442423 3.922100 3.497226 2.187509 1.089845 10 H 2.183324 3.392183 3.959893 3.470038 2.133861 11 S 5.297812 4.757417 3.716040 3.326370 4.147391 12 O 4.993666 4.190572 3.259452 3.473526 4.484255 13 O 6.450325 5.938931 4.744081 4.094036 4.911738 14 C 4.220577 3.781336 2.486657 1.344779 2.442627 15 H 4.923918 4.224725 2.777175 2.144808 3.454045 16 H 4.882161 4.665917 3.487825 2.139576 2.705471 17 C 3.673594 2.439817 1.343997 2.485679 3.779068 18 H 4.601908 3.452362 2.144163 2.774793 4.222562 19 H 4.041451 2.699424 2.137922 3.486576 4.662117 6 7 8 9 10 6 C 0.000000 7 H 2.184057 0.000000 8 H 3.440929 2.494390 0.000000 9 H 2.129959 4.305800 5.012599 0.000000 10 H 1.089302 2.457784 4.305231 2.492636 0.000000 11 S 5.024918 6.238800 5.374759 4.395030 5.846729 12 O 5.121224 5.864463 4.554520 5.029287 6.048009 13 O 5.987166 7.441589 6.610002 4.900410 6.758690 14 C 3.675670 5.306745 4.658502 2.639062 4.573883 15 H 4.602404 6.006915 4.928322 3.718702 5.562029 16 H 4.047629 5.940566 5.615117 2.441921 4.768572 17 C 4.215158 4.571357 2.634530 4.657291 5.302202 18 H 4.919629 5.561105 3.715322 4.927531 6.003594 19 H 4.873942 4.761664 2.432727 5.612386 5.932946 11 12 13 14 15 11 S 0.000000 12 O 1.410393 0.000000 13 O 1.410400 2.610009 0.000000 14 C 2.989934 3.460660 3.307476 0.000000 15 H 2.996569 3.286120 3.144085 1.080352 0.000000 16 H 3.356748 4.164842 3.325867 1.080383 1.796273 17 C 3.760240 2.983299 4.698686 2.942191 2.707703 18 H 3.473322 2.832259 4.145346 2.704067 2.094295 19 H 4.511849 3.475374 5.518663 4.023059 3.731570 16 17 18 19 16 H 0.000000 17 C 4.022429 0.000000 18 H 3.726498 1.080805 0.000000 19 H 5.103239 1.080914 1.799547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970308 0.6011028 0.5403292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2726149422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.120760166337E-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 -0.000096042 -0.000084461 -0.000015624 2 6 -0.000268237 -0.000051829 0.000109529 3 6 -0.000283987 0.000051838 0.000195591 4 6 -0.000167084 0.000073705 0.000165169 5 6 0.000015677 0.000030206 0.000008150 6 6 0.000046505 -0.000051378 -0.000091118 7 1 -0.000005055 -0.000012833 -0.000005398 8 1 -0.000031977 -0.000010422 0.000014050 9 1 0.000010523 0.000008207 -0.000002605 10 1 0.000019871 -0.000002191 -0.000015264 11 16 0.000874252 0.000053037 -0.000645911 12 8 0.000795120 0.000120098 -0.000315459 13 8 -0.000124047 -0.000409075 -0.000134501 14 6 -0.000223998 0.000150042 0.000298753 15 1 -0.000028990 0.000015577 0.000031594 16 1 -0.000012515 0.000015600 0.000026852 17 6 -0.000433815 0.000088803 0.000312277 18 1 -0.000041028 0.000012759 0.000032625 19 1 -0.000045173 0.000002317 0.000031290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874252 RMS 0.000225487 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 = 0.010252592 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26971 # 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 -3.116293 0.229243 -0.611681 2 6 0 -2.350878 1.183213 -0.047625 3 6 0 -1.110565 0.865051 0.679660 4 6 0 -0.737292 -0.569521 0.793880 5 6 0 -1.621353 -1.547368 0.136415 6 6 0 -2.738954 -1.175728 -0.517432 7 1 0 -4.031464 0.466956 -1.150774 8 1 0 -2.616955 2.238998 -0.111111 9 1 0 -1.330374 -2.594555 0.217095 10 1 0 -3.396041 -1.902076 -0.994082 11 16 0 2.178077 -0.134632 -0.784959 12 8 0 1.794873 1.222006 -0.816617 13 8 0 3.228698 -0.870893 -0.199557 14 6 0 0.356611 -0.986683 1.455298 15 1 0 1.021723 -0.330004 1.997079 16 1 0 0.639096 -2.025675 1.544137 17 6 0 -0.360669 1.854664 1.193935 18 1 0 0.567561 1.695460 1.724193 19 1 0 -0.613696 2.901356 1.100578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876329 2.526631 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872186 2.468537 1.347095 7 H 1.088424 2.134088 3.469959 3.963273 3.394553 8 H 2.130499 1.090647 2.186838 3.498560 3.922890 9 H 3.442414 3.922121 3.497307 2.187508 1.089853 10 H 2.183348 3.392219 3.960025 3.470081 2.133860 11 S 5.309688 4.774077 3.736260 3.343836 4.156973 12 O 5.014692 4.216647 3.287527 3.495014 4.499812 13 O 6.452833 5.947613 4.755599 4.099611 4.908512 14 C 4.220419 3.781233 2.486591 1.344664 2.442573 15 H 4.923572 4.224343 2.776761 2.144572 3.453968 16 H 4.882126 4.665899 3.487826 2.139559 2.705566 17 C 3.673651 2.439928 1.343934 2.485671 3.779087 18 H 4.601835 3.452394 2.144000 2.774574 4.222360 19 H 4.041659 2.699664 2.137894 3.486592 4.662202 6 7 8 9 10 6 C 0.000000 7 H 2.184059 0.000000 8 H 3.440978 2.494367 0.000000 9 H 2.129953 4.305787 5.012609 0.000000 10 H 1.089284 2.457768 4.305242 2.492681 0.000000 11 S 5.033155 6.249331 5.392636 4.400519 5.851358 12 O 5.137531 5.884554 4.582166 5.040027 6.061103 13 O 5.983881 7.443427 6.622001 4.891804 6.751428 14 C 3.675585 5.306588 4.658406 2.638999 4.573817 15 H 4.602250 6.006565 4.927902 3.718722 5.561933 16 H 4.047678 5.940529 5.615083 2.442023 4.768665 17 C 4.215245 4.571447 2.634708 4.657262 5.302263 18 H 4.919517 5.561087 3.715497 4.927244 6.003451 19 H 4.874145 4.761935 2.433096 5.612415 5.933127 11 12 13 14 15 11 S 0.000000 12 O 1.410075 0.000000 13 O 1.410170 2.610908 0.000000 14 C 3.010396 3.479727 3.316750 0.000000 15 H 3.019116 3.305053 3.160460 1.080337 0.000000 16 H 3.371824 4.178087 3.328668 1.080368 1.796347 17 C 3.783986 3.014786 4.717417 2.942117 2.707179 18 H 3.498406 2.861148 4.167569 2.703830 2.093618 19 H 4.535027 3.506716 5.539332 4.022955 3.730951 16 17 18 19 16 H 0.000000 17 C 4.022338 0.000000 18 H 3.726176 1.080800 0.000000 19 H 5.103123 1.080880 1.799568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882077 0.5979479 0.5382319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9440387523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.121832700588E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-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 -0.000087591 -0.000079356 -0.000014987 2 6 -0.000247549 -0.000050283 0.000098441 3 6 -0.000263678 0.000046579 0.000180769 4 6 -0.000156923 0.000066307 0.000156744 5 6 0.000013644 0.000027621 0.000011230 6 6 0.000043361 -0.000048418 -0.000081751 7 1 -0.000004379 -0.000012006 -0.000005060 8 1 -0.000029412 -0.000009968 0.000012503 9 1 0.000009641 0.000007779 -0.000001933 10 1 0.000018658 -0.000001814 -0.000013623 11 16 0.000823169 0.000055099 -0.000611071 12 8 0.000749216 0.000114542 -0.000280195 13 8 -0.000134405 -0.000375963 -0.000131689 14 6 -0.000212858 0.000137627 0.000282686 15 1 -0.000027914 0.000013994 0.000030147 16 1 -0.000012038 0.000014418 0.000025419 17 6 -0.000401170 0.000080163 0.000284615 18 1 -0.000038238 0.000011647 0.000029710 19 1 -0.000041535 0.000002031 0.000028044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823169 RMS 0.000211254 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 = 0.011208741 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53898 # 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 -3.119242 0.226638 -0.612344 2 6 0 -2.358330 1.181953 -0.044514 3 6 0 -1.118680 0.866388 0.685148 4 6 0 -0.742020 -0.567401 0.798830 5 6 0 -1.621019 -1.546735 0.136734 6 6 0 -2.737670 -1.177347 -0.519958 7 1 0 -4.033870 0.462466 -1.153203 8 1 0 -2.627723 2.236975 -0.106481 9 1 0 -1.326948 -2.593153 0.216273 10 1 0 -3.390888 -1.904755 -1.000255 11 16 0 2.187040 -0.133578 -0.792443 12 8 0 1.812092 1.225081 -0.822998 13 8 0 3.226799 -0.880659 -0.201903 14 6 0 0.350018 -0.982546 1.464369 15 1 0 1.012515 -0.324321 2.007451 16 1 0 0.634805 -2.020878 1.553421 17 6 0 -0.372865 1.857281 1.202738 18 1 0 0.554480 1.699704 1.735016 19 1 0 -0.628784 2.903364 1.110836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472657 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439393 2.832351 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872328 2.468574 1.347071 7 H 1.088433 2.134078 3.470018 3.963248 3.394506 8 H 2.130479 1.090634 2.186869 3.498569 3.922890 9 H 3.442404 3.922140 3.497377 2.187506 1.089860 10 H 2.183370 3.392254 3.960145 3.470119 2.133860 11 S 5.321543 4.790658 3.756460 3.361509 4.166737 12 O 5.035803 4.242678 3.315507 3.516646 4.515561 13 O 6.454983 5.955905 4.766782 4.105011 4.905066 14 C 4.220264 3.781129 2.486527 1.344558 2.442522 15 H 4.923241 4.223981 2.776376 2.144352 3.453894 16 H 4.882083 4.665873 3.487823 2.139544 2.705653 17 C 3.673705 2.440036 1.343877 2.485659 3.779097 18 H 4.601766 3.452427 2.143851 2.774368 4.222163 19 H 4.041855 2.699892 2.137868 3.486601 4.662272 6 7 8 9 10 6 C 0.000000 7 H 2.184060 0.000000 8 H 3.441024 2.494346 0.000000 9 H 2.129948 4.305775 5.012616 0.000000 10 H 1.089267 2.457754 4.305251 2.492725 0.000000 11 S 5.041475 6.259804 5.410361 4.406260 5.856068 12 O 5.154010 5.904735 4.609694 5.050996 6.074396 13 O 5.980307 7.444882 6.633564 4.883044 6.743880 14 C 3.675503 5.306432 4.658307 2.638941 4.573753 15 H 4.602102 6.006228 4.927502 3.718737 5.561837 16 H 4.047720 5.940483 5.615040 2.442118 4.768747 17 C 4.215323 4.571534 2.634882 4.657225 5.302316 18 H 4.919408 5.561072 3.715667 4.926963 6.003312 19 H 4.874330 4.762191 2.433452 5.612430 5.933290 11 12 13 14 15 11 S 0.000000 12 O 1.409778 0.000000 13 O 1.409952 2.611761 0.000000 14 C 3.031270 3.499046 3.326065 0.000000 15 H 3.042253 3.324366 3.177076 1.080325 0.000000 16 H 3.387390 4.191613 3.331620 1.080354 1.796417 17 C 3.807543 3.045870 4.735706 2.942045 2.706700 18 H 3.523383 2.889687 4.189417 2.703612 2.093010 19 H 4.557890 3.537545 5.559464 4.022853 3.730380 16 17 18 19 16 H 0.000000 17 C 4.022249 0.000000 18 H 3.725876 1.080796 0.000000 19 H 5.103009 1.080848 1.799587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794459 0.5948261 0.5361447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6190283802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834390925E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000079552 -0.000074498 -0.000014622 2 6 -0.000228215 -0.000048834 0.000088358 3 6 -0.000244628 0.000041367 0.000166808 4 6 -0.000147799 0.000058953 0.000149640 5 6 0.000011353 0.000024968 0.000014279 6 6 0.000040528 -0.000045745 -0.000073465 7 1 -0.000003730 -0.000011214 -0.000004768 8 1 -0.000027023 -0.000009526 0.000011122 9 1 0.000008779 0.000007325 -0.000001291 10 1 0.000017565 -0.000001455 -0.000012174 11 16 0.000777101 0.000057917 -0.000579470 12 8 0.000705691 0.000109534 -0.000247161 13 8 -0.000144146 -0.000344633 -0.000129935 14 6 -0.000203917 0.000125527 0.000269495 15 1 -0.000027018 0.000012476 0.000028905 16 1 -0.000011769 0.000013234 0.000024327 17 6 -0.000369709 0.000072179 0.000258096 18 1 -0.000035472 0.000010609 0.000026889 19 1 -0.000038040 0.000001817 0.000024967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777101 RMS 0.000198196 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 = 0.012299306 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.80824 # 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 -3.122121 0.224012 -0.613040 2 6 0 -2.365667 1.180647 -0.041514 3 6 0 -1.126726 0.867646 0.690563 4 6 0 -0.746809 -0.565364 0.803887 5 6 0 -1.620739 -1.546148 0.137179 6 6 0 -2.736396 -1.178983 -0.522398 7 1 0 -4.036180 0.457973 -1.155688 8 1 0 -2.638307 2.234904 -0.102060 9 1 0 -1.323628 -2.591796 0.215649 10 1 0 -3.385762 -1.907429 -1.006293 11 16 0 2.196044 -0.132392 -0.800084 12 8 0 1.829416 1.228283 -0.829010 13 8 0 3.224581 -0.890398 -0.204332 14 6 0 0.343258 -0.978538 1.473671 15 1 0 1.003048 -0.318815 2.018210 16 1 0 0.630291 -2.016215 1.562972 17 6 0 -0.384861 1.859811 1.211252 18 1 0 0.541576 1.703850 1.745572 19 1 0 -0.643541 2.905290 1.120582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457873 2.436503 2.872457 2.468607 1.347050 7 H 1.088442 2.134070 3.470071 3.963220 3.394460 8 H 2.130462 1.090622 2.186898 3.498572 3.922886 9 H 3.442394 3.922156 3.497435 2.187503 1.089868 10 H 2.183390 3.392287 3.960253 3.470153 2.133860 11 S 5.333376 4.807152 3.776627 3.379434 4.176722 12 O 5.056968 4.268623 3.343342 3.538426 4.531507 13 O 6.456747 5.963775 4.777597 4.110243 4.901404 14 C 4.220111 3.781023 2.486465 1.344458 2.442473 15 H 4.922922 4.223635 2.776018 2.144147 3.453821 16 H 4.882033 4.665841 3.487817 2.139529 2.705732 17 C 3.673754 2.440138 1.343827 2.485644 3.779098 18 H 4.601701 3.452460 2.143715 2.774174 4.221969 19 H 4.042037 2.700107 2.137844 3.486603 4.662328 6 7 8 9 10 6 C 0.000000 7 H 2.184060 0.000000 8 H 3.441066 2.494326 0.000000 9 H 2.129945 4.305762 5.012620 0.000000 10 H 1.089249 2.457741 4.305259 2.492769 0.000000 11 S 5.049894 6.270215 5.427917 4.412310 5.860874 12 O 5.170647 5.924973 4.637057 5.062213 6.087874 13 O 5.976429 7.445927 6.644655 4.874151 6.736032 14 C 3.675424 5.306276 4.658204 2.638888 4.573691 15 H 4.601959 6.005900 4.927118 3.718748 5.561741 16 H 4.047754 5.940427 5.614987 2.442207 4.768820 17 C 4.215392 4.571616 2.635052 4.657178 5.302358 18 H 4.919301 5.561058 3.715833 4.926685 6.003173 19 H 4.874497 4.762432 2.433796 5.612431 5.933434 11 12 13 14 15 11 S 0.000000 12 O 1.409500 0.000000 13 O 1.409746 2.612569 0.000000 14 C 3.052662 3.518673 3.335489 0.000000 15 H 3.066069 3.344108 3.193996 1.080315 0.000000 16 H 3.403588 4.205502 3.334842 1.080341 1.796484 17 C 3.830851 3.076446 4.753483 2.941980 2.706268 18 H 3.548157 2.917733 4.210792 2.703418 2.092478 19 H 4.580362 3.567742 5.578980 4.022756 3.729859 16 17 18 19 16 H 0.000000 17 C 4.022166 0.000000 18 H 3.725601 1.080791 0.000000 19 H 5.102899 1.080816 1.799603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707321 0.5917382 0.5340694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2975656417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.123770862863E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072034 -0.000069929 -0.000014389 2 6 -0.000210206 -0.000047477 0.000079194 3 6 -0.000226824 0.000036224 0.000153686 4 6 -0.000139595 0.000051678 0.000143661 5 6 0.000008953 0.000022302 0.000017203 6 6 0.000037948 -0.000043350 -0.000066111 7 1 -0.000003117 -0.000010460 -0.000004515 8 1 -0.000024800 -0.000009093 0.000009881 9 1 0.000007942 0.000006855 -0.000000680 10 1 0.000016577 -0.000001118 -0.000010892 11 16 0.000735579 0.000061305 -0.000550566 12 8 0.000664734 0.000105035 -0.000216369 13 8 -0.000153298 -0.000315079 -0.000129186 14 6 -0.000196925 0.000113848 0.000258731 15 1 -0.000026297 0.000011022 0.000027846 16 1 -0.000011683 0.000012054 0.000023520 17 6 -0.000339500 0.000064869 0.000232735 18 1 -0.000032753 0.000009648 0.000024188 19 1 -0.000034701 0.000001666 0.000022061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735579 RMS 0.000186261 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 = 0.013523316 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07751 # 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 -3.124923 0.221366 -0.613771 2 6 0 -2.372875 1.179293 -0.038627 3 6 0 -1.134685 0.868816 0.695891 4 6 0 -0.751672 -0.563427 0.809071 5 6 0 -1.620525 -1.545620 0.137759 6 6 0 -2.735134 -1.180639 -0.524756 7 1 0 -4.038382 0.453487 -1.158231 8 1 0 -2.648687 2.232787 -0.097846 9 1 0 -1.320438 -2.590499 0.215237 10 1 0 -3.380665 -1.910093 -1.012210 11 16 0 2.205096 -0.131052 -0.807893 12 8 0 1.846827 1.231624 -0.834622 13 8 0 3.222032 -0.900101 -0.206864 14 6 0 0.336285 -0.974686 1.483263 15 1 0 0.993280 -0.313520 2.029411 16 1 0 0.625484 -2.011723 1.572878 17 6 0 -0.396606 1.862244 1.219423 18 1 0 0.528916 1.707885 1.755781 19 1 0 -0.657896 2.907128 1.129752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457902 2.436562 2.872574 2.468637 1.347030 7 H 1.088450 2.134062 3.470118 3.963187 3.394414 8 H 2.130445 1.090610 2.186925 3.498569 3.922880 9 H 3.442384 3.922169 3.497484 2.187499 1.089875 10 H 2.183409 3.392317 3.960349 3.470184 2.133860 11 S 5.345183 4.823546 3.796741 3.397646 4.186961 12 O 5.078158 4.294442 3.370981 3.560355 4.547652 13 O 6.458103 5.971195 4.788008 4.115313 4.897532 14 C 4.219959 3.780916 2.486405 1.344366 2.442428 15 H 4.922612 4.223302 2.775686 2.143955 3.453752 16 H 4.881974 4.665800 3.487808 2.139514 2.705804 17 C 3.673799 2.440236 1.343781 2.485628 3.779089 18 H 4.601636 3.452492 2.143589 2.773991 4.221776 19 H 4.042204 2.700311 2.137822 3.486601 4.662368 6 7 8 9 10 6 C 0.000000 7 H 2.184059 0.000000 8 H 3.441105 2.494309 0.000000 9 H 2.129944 4.305751 5.012620 0.000000 10 H 1.089231 2.457728 4.305266 2.492812 0.000000 11 S 5.058426 6.280560 5.445284 4.418718 5.865787 12 O 5.187426 5.945241 4.664206 5.073696 6.101524 13 O 5.972235 7.446536 6.655240 4.865146 6.727873 14 C 3.675347 5.306117 4.658095 2.638839 4.573630 15 H 4.601819 6.005580 4.926747 3.718757 5.561646 16 H 4.047780 5.940359 5.614925 2.442290 4.768882 17 C 4.215450 4.571692 2.635218 4.657121 5.302389 18 H 4.919192 5.561042 3.715995 4.926408 6.003030 19 H 4.874645 4.762657 2.434129 5.612416 5.933557 11 12 13 14 15 11 S 0.000000 12 O 1.409239 0.000000 13 O 1.409549 2.613335 0.000000 14 C 3.074665 3.538662 3.345090 0.000000 15 H 3.090645 3.364327 3.211284 1.080306 0.000000 16 H 3.420551 4.219838 3.338450 1.080329 1.796549 17 C 3.853841 3.106408 4.770680 2.941924 2.705885 18 H 3.572631 2.945149 4.231600 2.703250 2.092029 19 H 4.602362 3.597182 5.597801 4.022667 3.729389 16 17 18 19 16 H 0.000000 17 C 4.022091 0.000000 18 H 3.725354 1.080785 0.000000 19 H 5.102795 1.080785 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620567 0.5886857 0.5320080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9796736117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647611587E-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 -0.000065070 -0.000065683 -0.000014240 2 6 -0.000193520 -0.000046200 0.000070935 3 6 -0.000210216 0.000031221 0.000141321 4 6 -0.000132126 0.000044566 0.000138652 5 6 0.000006490 0.000019639 0.000019962 6 6 0.000035592 -0.000041233 -0.000059568 7 1 -0.000002561 -0.000009753 -0.000004280 8 1 -0.000022748 -0.000008673 0.000008779 9 1 0.000007148 0.000006374 -0.000000123 10 1 0.000015685 -0.000000809 -0.000009753 11 16 0.000698216 0.000065083 -0.000523898 12 8 0.000626454 0.000100962 -0.000187869 13 8 -0.000161915 -0.000287266 -0.000129328 14 6 -0.000191661 0.000102686 0.000249968 15 1 -0.000025739 0.000009641 0.000026934 16 1 -0.000011743 0.000010895 0.000022936 17 6 -0.000310662 0.000058211 0.000208627 18 1 -0.000030098 0.000008765 0.000021624 19 1 -0.000031525 0.000001574 0.000019320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698216 RMS 0.000175400 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 = 0.014890509 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34676 # 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 -3.127639 0.218702 -0.614539 2 6 0 -2.379939 1.177890 -0.035857 3 6 0 -1.142536 0.869887 0.701117 4 6 0 -0.756619 -0.561607 0.814396 5 6 0 -1.620390 -1.545162 0.138481 6 6 0 -2.733885 -1.182316 -0.527035 7 1 0 -4.040470 0.449016 -1.160831 8 1 0 -2.658844 2.230625 -0.093838 9 1 0 -1.317396 -2.589277 0.215045 10 1 0 -3.375598 -1.912745 -1.018017 11 16 0 2.214200 -0.129538 -0.815872 12 8 0 1.864302 1.235111 -0.839812 13 8 0 3.219139 -0.909753 -0.209518 14 6 0 0.329060 -0.971019 1.493196 15 1 0 0.983173 -0.308464 2.041106 16 1 0 0.620318 -2.007432 1.583217 17 6 0 -0.408046 1.864572 1.227202 18 1 0 0.516567 1.711795 1.765564 19 1 0 -0.671779 2.908875 1.138281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876191 2.526647 1.486923 0.000000 5 C 2.439274 2.832369 2.525344 1.473207 0.000000 6 C 1.457928 2.436618 2.872680 2.468663 1.347012 7 H 1.088458 2.134054 3.470159 3.963150 3.394370 8 H 2.130430 1.090597 2.186950 3.498558 3.922872 9 H 3.442373 3.922179 3.497521 2.187495 1.089882 10 H 2.183426 3.392345 3.960433 3.470211 2.133861 11 S 5.356963 4.839825 3.816777 3.416171 4.197483 12 O 5.099344 4.320092 3.398371 3.582433 4.563995 13 O 6.459029 5.978134 4.797978 4.120226 4.893454 14 C 4.219805 3.780805 2.486347 1.344279 2.442386 15 H 4.922309 4.222978 2.775378 2.143776 3.453685 16 H 4.881904 4.665749 3.487796 2.139498 2.705869 17 C 3.673837 2.440330 1.343740 2.485610 3.779070 18 H 4.601571 3.452524 2.143473 2.773820 4.221581 19 H 4.042357 2.700504 2.137802 3.486595 4.662392 6 7 8 9 10 6 C 0.000000 7 H 2.184057 0.000000 8 H 3.441142 2.494293 0.000000 9 H 2.129944 4.305739 5.012618 0.000000 10 H 1.089213 2.457716 4.305272 2.492856 0.000000 11 S 5.067082 6.290836 5.462441 4.425525 5.870821 12 O 5.204335 5.965512 4.691095 5.085456 6.115334 13 O 5.967714 7.446689 6.665286 4.856048 6.719392 14 C 3.675271 5.305955 4.657979 2.638796 4.573569 15 H 4.601683 6.005262 4.926382 3.718766 5.561550 16 H 4.047797 5.940277 5.614850 2.442371 4.768934 17 C 4.215495 4.571761 2.635380 4.657053 5.302405 18 H 4.919078 5.561024 3.716153 4.926129 6.002880 19 H 4.874772 4.762867 2.434454 5.612384 5.933657 11 12 13 14 15 11 S 0.000000 12 O 1.408996 0.000000 13 O 1.409363 2.614058 0.000000 14 C 3.097360 3.559059 3.354929 0.000000 15 H 3.116050 3.385071 3.228994 1.080300 0.000000 16 H 3.438397 4.234696 3.342554 1.080318 1.796613 17 C 3.876442 3.135655 4.787225 2.941879 2.705553 18 H 3.596704 2.971801 4.251748 2.703115 2.091672 19 H 4.623802 3.625747 5.615846 4.022589 3.728972 16 17 18 19 16 H 0.000000 17 C 4.022026 0.000000 18 H 3.725139 1.080780 0.000000 19 H 5.102701 1.080755 1.799626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534137 0.5856702 0.5299627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654372738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.125469979959E-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 -0.000058720 -0.000061786 -0.000014077 2 6 -0.000178101 -0.000044996 0.000063469 3 6 -0.000194785 0.000026380 0.000129757 4 6 -0.000125289 0.000037668 0.000134464 5 6 0.000004065 0.000017024 0.000022502 6 6 0.000033433 -0.000039374 -0.000053726 7 1 -0.000002064 -0.000009096 -0.000004059 8 1 -0.000020855 -0.000008261 0.000007796 9 1 0.000006403 0.000005896 0.000000383 10 1 0.000014878 -0.000000526 -0.000008742 11 16 0.000664452 0.000069062 -0.000498994 12 8 0.000590987 0.000097270 -0.000161712 13 8 -0.000169961 -0.000261189 -0.000130268 14 6 -0.000187851 0.000092141 0.000242745 15 1 -0.000025323 0.000008336 0.000026141 16 1 -0.000011919 0.000009773 0.000022529 17 6 -0.000283293 0.000052194 0.000185817 18 1 -0.000027536 0.000007962 0.000019223 19 1 -0.000028524 0.000001522 0.000016754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664452 RMS 0.000165549 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 = 0.016395319 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61602 # 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 -3.130265 0.216024 -0.615341 2 6 0 -2.386845 1.176436 -0.033203 3 6 0 -1.150258 0.870853 0.706229 4 6 0 -0.761657 -0.559919 0.819872 5 6 0 -1.620342 -1.544782 0.139350 6 6 0 -2.732652 -1.184016 -0.529236 7 1 0 -4.042442 0.444567 -1.163479 8 1 0 -2.668755 2.228419 -0.090033 9 1 0 -1.314519 -2.588140 0.215078 10 1 0 -3.370565 -1.915383 -1.023722 11 16 0 2.223354 -0.127835 -0.824017 12 8 0 1.881823 1.238753 -0.844560 13 8 0 3.215893 -0.919343 -0.212312 14 6 0 0.321549 -0.967561 1.503511 15 1 0 0.972693 -0.303676 2.053334 16 1 0 0.614739 -2.003373 1.594052 17 6 0 -0.419133 1.866786 1.234539 18 1 0 0.504591 1.715565 1.774852 19 1 0 -0.685122 2.910528 1.146107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468962 1.472850 0.000000 4 C 2.876149 2.526638 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473230 0.000000 6 C 1.457952 2.436671 2.872775 2.468687 1.346995 7 H 1.088464 2.134048 3.470196 3.963109 3.394325 8 H 2.130416 1.090584 2.186973 3.498540 3.922861 9 H 3.442364 3.922188 3.497549 2.187491 1.089889 10 H 2.183441 3.392370 3.960506 3.470234 2.133862 11 S 5.368707 4.855969 3.836702 3.435019 4.208302 12 O 5.120503 4.345539 3.425466 3.604656 4.580536 13 O 6.459506 5.984567 4.807473 4.124984 4.889173 14 C 4.219648 3.780689 2.486291 1.344198 2.442347 15 H 4.922010 4.222661 2.775092 2.143608 3.453622 16 H 4.881823 4.665688 3.487781 2.139481 2.705928 17 C 3.673868 2.440419 1.343703 2.485592 3.779039 18 H 4.601503 3.452554 2.143367 2.773661 4.221382 19 H 4.042496 2.700686 2.137783 3.486587 4.662400 6 7 8 9 10 6 C 0.000000 7 H 2.184055 0.000000 8 H 3.441177 2.494280 0.000000 9 H 2.129946 4.305728 5.012614 0.000000 10 H 1.089195 2.457705 4.305277 2.492900 0.000000 11 S 5.075866 6.301038 5.479361 4.432760 5.875980 12 O 5.221363 5.985763 4.717681 5.097505 6.129295 13 O 5.962859 7.446369 6.674762 4.846874 6.710583 14 C 3.675196 5.305786 4.657853 2.638761 4.573509 15 H 4.601549 6.004943 4.926021 3.718777 5.561454 16 H 4.047805 5.940178 5.614761 2.442449 4.768975 17 C 4.215527 4.571823 2.635540 4.656972 5.302405 18 H 4.918957 5.561002 3.716308 4.925844 6.002719 19 H 4.874879 4.763061 2.434772 5.612335 5.933732 11 12 13 14 15 11 S 0.000000 12 O 1.408768 0.000000 13 O 1.409185 2.614739 0.000000 14 C 3.120799 3.579905 3.365056 0.000000 15 H 3.142327 3.406376 3.247175 1.080294 0.000000 16 H 3.457216 4.250143 3.347249 1.080307 1.796675 17 C 3.898577 3.164093 4.803053 2.941850 2.705275 18 H 3.620274 2.997572 4.271150 2.703016 2.091413 19 H 4.644595 3.653327 5.633040 4.022524 3.728608 16 17 18 19 16 H 0.000000 17 C 4.021973 0.000000 18 H 3.724959 1.080774 0.000000 19 H 5.102618 1.080725 1.799632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448015 0.5826943 0.5279359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549940336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.126243085376E-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 -0.000052975 -0.000058250 -0.000013896 2 6 -0.000163930 -0.000043853 0.000056778 3 6 -0.000180457 0.000021767 0.000118956 4 6 -0.000118938 0.000031054 0.000130951 5 6 0.000001743 0.000014488 0.000024810 6 6 0.000031461 -0.000037761 -0.000048494 7 1 -0.000001630 -0.000008490 -0.000003847 8 1 -0.000019121 -0.000007861 0.000006926 9 1 0.000005711 0.000005424 0.000000838 10 1 0.000014143 -0.000000277 -0.000007842 11 16 0.000633783 0.000073148 -0.000475374 12 8 0.000558383 0.000093771 -0.000137926 13 8 -0.000177471 -0.000236794 -0.000131908 14 6 -0.000185190 0.000082316 0.000236637 15 1 -0.000025029 0.000007110 0.000025402 16 1 -0.000012189 0.000008706 0.000022244 17 6 -0.000257503 0.000046773 0.000164398 18 1 -0.000025088 0.000007229 0.000016988 19 1 -0.000025704 0.000001500 0.000014361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633783 RMS 0.000156631 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 = 0.018042416 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88527 # 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 -3.132797 0.213333 -0.616175 2 6 0 -2.393580 1.174931 -0.030668 3 6 0 -1.157831 0.871708 0.711209 4 6 0 -0.766788 -0.558374 0.825505 5 6 0 -1.620387 -1.544490 0.140369 6 6 0 -2.731438 -1.185741 -0.531360 7 1 0 -4.044297 0.440145 -1.166165 8 1 0 -2.678406 2.226172 -0.086431 9 1 0 -1.311819 -2.587101 0.215337 10 1 0 -3.365571 -1.918005 -1.029327 11 16 0 2.232551 -0.125928 -0.832314 12 8 0 1.899376 1.242557 -0.848858 13 8 0 3.212287 -0.928858 -0.215265 14 6 0 0.313728 -0.964332 1.514234 15 1 0 0.961820 -0.299177 2.066116 16 1 0 0.608701 -1.999569 1.605427 17 6 0 -0.429822 1.868881 1.241394 18 1 0 0.493045 1.719188 1.783583 19 1 0 -0.697867 2.912085 1.153180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876103 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872858 2.468708 1.346980 7 H 1.088470 2.134041 3.470226 3.963061 3.394282 8 H 2.130404 1.090570 2.186996 3.498515 3.922847 9 H 3.442354 3.922194 3.497566 2.187486 1.089896 10 H 2.183455 3.392394 3.960566 3.470255 2.133863 11 S 5.380406 4.871956 3.856479 3.454187 4.219426 12 O 5.141615 4.370753 3.452224 3.627020 4.597274 13 O 6.459521 5.990471 4.816464 4.129588 4.884691 14 C 4.219487 3.780567 2.486238 1.344123 2.442313 15 H 4.921711 4.222346 2.774827 2.143452 3.453563 16 H 4.881727 4.665614 3.487764 2.139462 2.705980 17 C 3.673891 2.440503 1.343669 2.485574 3.778995 18 H 4.601431 3.452582 2.143268 2.773514 4.221177 19 H 4.042619 2.700860 2.137766 3.486576 4.662391 6 7 8 9 10 6 C 0.000000 7 H 2.184052 0.000000 8 H 3.441210 2.494269 0.000000 9 H 2.129949 4.305718 5.012606 0.000000 10 H 1.089177 2.457695 4.305282 2.492945 0.000000 11 S 5.084777 6.311158 5.496018 4.440440 5.881269 12 O 5.238499 6.005981 4.743931 5.109850 6.143402 13 O 5.957664 7.445562 6.683642 4.837636 6.701442 14 C 3.675121 5.305609 4.657715 2.638734 4.573449 15 H 4.601416 6.004619 4.925656 3.718792 5.561356 16 H 4.047803 5.940062 5.614655 2.442528 4.769007 17 C 4.215544 4.571878 2.635699 4.656876 5.302386 18 H 4.918827 5.560975 3.716461 4.925551 6.002545 19 H 4.874963 4.763240 2.435087 5.612267 5.933781 11 12 13 14 15 11 S 0.000000 12 O 1.408556 0.000000 13 O 1.409017 2.615380 0.000000 14 C 3.145010 3.601227 3.375510 0.000000 15 H 3.169490 3.428269 3.265854 1.080290 0.000000 16 H 3.477068 4.266232 3.352611 1.080297 1.796736 17 C 3.920173 3.191645 4.818107 2.941837 2.705052 18 H 3.643247 3.022365 4.289734 2.702958 2.091261 19 H 4.664661 3.679830 5.649317 4.022474 3.728299 16 17 18 19 16 H 0.000000 17 C 4.021935 0.000000 18 H 3.724818 1.080768 0.000000 19 H 5.102548 1.080697 1.799634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362235 0.5797609 0.5259300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485401044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.126971709784E-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 -0.000047822 -0.000055081 -0.000013661 2 6 -0.000150948 -0.000042762 0.000050790 3 6 -0.000167170 0.000017435 0.000108925 4 6 -0.000112940 0.000024807 0.000127949 5 6 -0.000000430 0.000012060 0.000026865 6 6 0.000029660 -0.000036375 -0.000043774 7 1 -0.000001257 -0.000007938 -0.000003645 8 1 -0.000017538 -0.000007473 0.000006155 9 1 0.000005077 0.000004967 0.000001239 10 1 0.000013471 -0.000000061 -0.000007034 11 16 0.000605584 0.000077163 -0.000452588 12 8 0.000528621 0.000090386 -0.000116489 13 8 -0.000184387 -0.000214047 -0.000134114 14 6 -0.000183357 0.000073287 0.000231184 15 1 -0.000024823 0.000005971 0.000024688 16 1 -0.000012512 0.000007714 0.000022023 17 6 -0.000233382 0.000041898 0.000144415 18 1 -0.000022771 0.000006566 0.000014925 19 1 -0.000023073 0.000001485 0.000012147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605584 RMS 0.000148546 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 = 0.019814563 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15452 # 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 -3.135233 0.210628 -0.617035 2 6 0 -2.400135 1.173374 -0.028253 3 6 0 -1.165238 0.872449 0.716047 4 6 0 -0.772014 -0.556982 0.831291 5 6 0 -1.620529 -1.544292 0.141536 6 6 0 -2.730244 -1.187493 -0.533404 7 1 0 -4.046038 0.435753 -1.168877 8 1 0 -2.687784 2.223884 -0.083027 9 1 0 -1.309303 -2.586168 0.215823 10 1 0 -3.360620 -1.920611 -1.034832 11 16 0 2.241779 -0.123810 -0.840741 12 8 0 1.916951 1.246524 -0.852702 13 8 0 3.208314 -0.938287 -0.218396 14 6 0 0.305586 -0.961345 1.525371 15 1 0 0.950542 -0.294980 2.079455 16 1 0 0.602180 -1.996039 1.617365 17 6 0 -0.440075 1.870853 1.247733 18 1 0 0.481973 1.722655 1.791709 19 1 0 -0.709966 2.913548 1.159464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469006 1.472925 0.000000 4 C 2.876053 2.526604 1.487003 0.000000 5 C 2.439160 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872930 2.468725 1.346966 7 H 1.088475 2.134035 3.470252 3.963008 3.394239 8 H 2.130394 1.090557 2.187017 3.498481 3.922832 9 H 3.442345 3.922199 3.497572 2.187482 1.089902 10 H 2.183468 3.392415 3.960614 3.470271 2.133864 11 S 5.392045 4.887759 3.876065 3.473654 4.230846 12 O 5.162672 4.395714 3.478620 3.649521 4.614209 13 O 6.459064 5.995829 4.824925 4.134035 4.880012 14 C 4.219319 3.780436 2.486187 1.344052 2.442283 15 H 4.921408 4.222029 2.774581 2.143306 3.453508 16 H 4.881617 4.665526 3.487745 2.139441 2.706028 17 C 3.673906 2.440584 1.343638 2.485556 3.778936 18 H 4.601354 3.452610 2.143177 2.773380 4.220963 19 H 4.042728 2.701027 2.137751 3.486563 4.662364 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.441241 2.494261 0.000000 9 H 2.129955 4.305709 5.012597 0.000000 10 H 1.089159 2.457686 4.305286 2.492992 0.000000 11 S 5.093809 6.321189 5.512385 4.448563 5.886683 12 O 5.255741 6.026156 4.769824 5.122499 6.157652 13 O 5.952126 7.444262 6.691907 4.828345 6.691967 14 C 3.675046 5.305421 4.657563 2.638718 4.573390 15 H 4.601282 6.004286 4.925284 3.718813 5.561258 16 H 4.047790 5.939924 5.614530 2.442610 4.769028 17 C 4.215543 4.571924 2.635858 4.656762 5.302348 18 H 4.918684 5.560942 3.716615 4.925246 6.002354 19 H 4.875024 4.763404 2.435402 5.612178 5.933801 11 12 13 14 15 11 S 0.000000 12 O 1.408358 0.000000 13 O 1.408857 2.615982 0.000000 14 C 3.169983 3.623039 3.386308 0.000000 15 H 3.197520 3.450757 3.285041 1.080287 0.000000 16 H 3.497972 4.282998 3.358689 1.080288 1.796798 17 C 3.941160 3.218258 4.832344 2.941842 2.704886 18 H 3.665535 3.046108 4.307444 2.702944 2.091221 19 H 4.683925 3.705195 5.664631 4.022440 3.728045 16 17 18 19 16 H 0.000000 17 C 4.021912 0.000000 18 H 3.724719 1.080761 0.000000 19 H 5.102493 1.080669 1.799632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276877 0.5768732 0.5239473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7463129667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.127660171876E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043238 -0.000052257 -0.000013357 2 6 -0.000139082 -0.000041716 0.000045438 3 6 -0.000154846 0.000013438 0.000099643 4 6 -0.000107174 0.000018998 0.000125274 5 6 -0.000002399 0.000009763 0.000028667 6 6 0.000028013 -0.000035196 -0.000039476 7 1 -0.000000945 -0.000007440 -0.000003445 8 1 -0.000016098 -0.000007101 0.000005472 9 1 0.000004501 0.000004530 0.000001590 10 1 0.000012851 0.000000118 -0.000006306 11 16 0.000579208 0.000080964 -0.000430167 12 8 0.000501609 0.000087005 -0.000097333 13 8 -0.000190656 -0.000192905 -0.000136756 14 6 -0.000181990 0.000065120 0.000225950 15 1 -0.000024667 0.000004926 0.000023955 16 1 -0.000012855 0.000006815 0.000021816 17 6 -0.000210994 0.000037514 0.000125889 18 1 -0.000020599 0.000005967 0.000013029 19 1 -0.000020640 0.000001458 0.000010117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579208 RMS 0.000141170 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 = 0.021696103 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42377 # 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 -3.137575 0.207908 -0.617915 2 6 0 -2.406505 1.171766 -0.025955 3 6 0 -1.172467 0.873073 0.720728 4 6 0 -0.777328 -0.555747 0.837223 5 6 0 -1.620769 -1.544193 0.142850 6 6 0 -2.729073 -1.189276 -0.535366 7 1 0 -4.047671 0.431390 -1.171601 8 1 0 -2.696884 2.221558 -0.079817 9 1 0 -1.306971 -2.585348 0.216530 10 1 0 -3.355718 -1.923206 -1.040233 11 16 0 2.251020 -0.121477 -0.849266 12 8 0 1.934548 1.250658 -0.856098 13 8 0 3.203972 -0.947624 -0.221721 14 6 0 0.297122 -0.958604 1.536911 15 1 0 0.938866 -0.291087 2.093329 16 1 0 0.595167 -1.992787 1.629864 17 6 0 -0.449868 1.872701 1.253535 18 1 0 0.471408 1.725966 1.799198 19 1 0 -0.721390 2.914916 1.164937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469020 1.472958 0.000000 4 C 2.875997 2.526578 1.487021 0.000000 5 C 2.439124 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872991 2.468738 1.346953 7 H 1.088479 2.134030 3.470273 3.962948 3.394196 8 H 2.130385 1.090543 2.187037 3.498439 3.922815 9 H 3.442338 3.922203 3.497568 2.187478 1.089909 10 H 2.183480 3.392434 3.960649 3.470284 2.133866 11 S 5.403608 4.903352 3.895417 3.493384 4.242542 12 O 5.183676 4.420420 3.504639 3.672154 4.631346 13 O 6.458130 6.000633 4.832842 4.138319 4.875134 14 C 4.219143 3.780295 2.486139 1.343987 2.442259 15 H 4.921099 4.221708 2.774352 2.143169 3.453459 16 H 4.881489 4.665422 3.487722 2.139417 2.706071 17 C 3.673912 2.440663 1.343610 2.485539 3.778861 18 H 4.601271 3.452638 2.143093 2.773257 4.220738 19 H 4.042822 2.701188 2.137736 3.486550 4.662317 6 7 8 9 10 6 C 0.000000 7 H 2.184045 0.000000 8 H 3.441271 2.494257 0.000000 9 H 2.129963 4.305700 5.012586 0.000000 10 H 1.089140 2.457678 4.305290 2.493040 0.000000 11 S 5.102946 6.331120 5.528437 4.457116 5.892215 12 O 5.273093 6.046296 4.795354 5.135457 6.172053 13 O 5.946242 7.442465 6.699548 4.819005 6.682159 14 C 3.674970 5.305219 4.657393 2.638715 4.573332 15 H 4.601148 6.003941 4.924899 3.718843 5.561158 16 H 4.047768 5.939763 5.614384 2.442697 4.769040 17 C 4.215524 4.571963 2.636021 4.656630 5.302286 18 H 4.918526 5.560904 3.716770 4.924926 6.002142 19 H 4.875061 4.763556 2.435721 5.612066 5.933792 11 12 13 14 15 11 S 0.000000 12 O 1.408175 0.000000 13 O 1.408705 2.616547 0.000000 14 C 3.195675 3.645339 3.397452 0.000000 15 H 3.226358 3.473828 3.304724 1.080285 0.000000 16 H 3.519906 4.300452 3.365501 1.080280 1.796861 17 C 3.961479 3.243906 4.845736 2.941867 2.704777 18 H 3.687062 3.068761 4.324246 2.702977 2.091299 19 H 4.702331 3.729390 5.678953 4.022423 3.727844 16 17 18 19 16 H 0.000000 17 C 4.021904 0.000000 18 H 3.724662 1.080754 0.000000 19 H 5.102453 1.080642 1.799627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192063 0.5740346 0.5219897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485705832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.128312207315E-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 -0.000039179 -0.000049763 -0.000012970 2 6 -0.000128258 -0.000040706 0.000040652 3 6 -0.000143386 0.000009827 0.000091069 4 6 -0.000101537 0.000013702 0.000122738 5 6 -0.000004126 0.000007621 0.000030200 6 6 0.000026497 -0.000034203 -0.000035512 7 1 -0.000000690 -0.000006995 -0.000003248 8 1 -0.000014791 -0.000006748 0.000004870 9 1 0.000003984 0.000004117 0.000001894 10 1 0.000012272 0.000000262 -0.000005637 11 16 0.000553988 0.000084411 -0.000407663 12 8 0.000477212 0.000083491 -0.000080320 13 8 -0.000196228 -0.000173273 -0.000139715 14 6 -0.000180705 0.000057856 0.000220521 15 1 -0.000024518 0.000003980 0.000023166 16 1 -0.000013181 0.000006025 0.000021573 17 6 -0.000190368 0.000033566 0.000108817 18 1 -0.000018582 0.000005428 0.000011297 19 1 -0.000018406 0.000001403 0.000008268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553988 RMS 0.000134369 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 = 0.023674803 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69301 # 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 -3.139827 0.205172 -0.618807 2 6 0 -2.412691 1.170105 -0.023775 3 6 0 -1.179508 0.873584 0.725245 4 6 0 -0.782723 -0.554668 0.843287 5 6 0 -1.621102 -1.544195 0.144306 6 6 0 -2.727927 -1.191093 -0.537242 7 1 0 -4.049205 0.427052 -1.174321 8 1 0 -2.705706 2.219192 -0.076796 9 1 0 -1.304819 -2.584642 0.217455 10 1 0 -3.350867 -1.925794 -1.045519 11 16 0 2.260252 -0.118930 -0.857852 12 8 0 1.952180 1.254958 -0.859059 13 8 0 3.199259 -0.956868 -0.225261 14 6 0 0.288352 -0.956104 1.548825 15 1 0 0.926812 -0.287491 2.107697 16 1 0 0.587673 -1.989809 1.642897 17 6 0 -0.459188 1.874428 1.258786 18 1 0 0.461369 1.729122 1.806030 19 1 0 -0.732127 2.916196 1.169596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875937 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525500 1.473301 0.000000 6 C 1.458036 2.436858 2.873041 2.468748 1.346941 7 H 1.088483 2.134025 3.470289 3.962880 3.394154 8 H 2.130379 1.090529 2.187056 3.498388 3.922797 9 H 3.442332 3.922206 3.497553 2.187474 1.089915 10 H 2.183492 3.392452 3.960672 3.470294 2.133868 11 S 5.415075 4.918708 3.914490 3.513323 4.254482 12 O 5.204643 4.444884 3.530288 3.694918 4.648693 13 O 6.456719 6.004880 4.840208 4.142431 4.870052 14 C 4.218957 3.780141 2.486092 1.343926 2.442240 15 H 4.920781 4.221378 2.774139 2.143041 3.453414 16 H 4.881343 4.665302 3.487698 2.139391 2.706111 17 C 3.673908 2.440739 1.343583 2.485523 3.778769 18 H 4.601181 3.452666 2.143016 2.773145 4.220499 19 H 4.042902 2.701344 2.137723 3.486536 4.662251 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 3.441300 2.494256 0.000000 9 H 2.129973 4.305693 5.012573 0.000000 10 H 1.089122 2.457672 4.305295 2.493090 0.000000 11 S 5.112167 6.340939 5.544151 4.466066 5.897851 12 O 5.290570 6.066420 4.820538 5.148733 6.186620 13 O 5.940010 7.440173 6.706565 4.809611 6.672016 14 C 3.674892 5.305002 4.657203 2.638726 4.573275 15 H 4.601012 6.003578 4.924496 3.718883 5.561056 16 H 4.047735 5.939577 5.614213 2.442793 4.769044 17 C 4.215485 4.571995 2.636188 4.656476 5.302200 18 H 4.918352 5.560859 3.716930 4.924586 6.001907 19 H 4.875073 4.763695 2.436047 5.611930 5.933751 11 12 13 14 15 11 S 0.000000 12 O 1.408005 0.000000 13 O 1.408562 2.617075 0.000000 14 C 3.222009 3.668108 3.408923 0.000000 15 H 3.255911 3.497452 3.324872 1.080283 0.000000 16 H 3.542804 4.318585 3.373034 1.080273 1.796926 17 C 3.981079 3.268594 4.858278 2.941913 2.704725 18 H 3.707768 3.090316 4.340130 2.703059 2.091499 19 H 4.719838 3.752420 5.692279 4.022424 3.727696 16 17 18 19 16 H 0.000000 17 C 4.021914 0.000000 18 H 3.724649 1.080747 0.000000 19 H 5.102428 1.080616 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107958 0.5712483 0.5200588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1555704122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.128930882648E-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 -0.000035613 -0.000047583 -0.000012477 2 6 -0.000118382 -0.000039718 0.000036355 3 6 -0.000132698 0.000006642 0.000083133 4 6 -0.000095937 0.000008985 0.000120147 5 6 -0.000005588 0.000005648 0.000031451 6 6 0.000025091 -0.000033367 -0.000031795 7 1 -0.000000485 -0.000006602 -0.000003047 8 1 -0.000013603 -0.000006417 0.000004331 9 1 0.000003524 0.000003734 0.000002154 10 1 0.000011723 0.000000368 -0.000005016 11 16 0.000529295 0.000087363 -0.000384672 12 8 0.000455223 0.000079738 -0.000065267 13 8 -0.000201045 -0.000155058 -0.000142871 14 6 -0.000179123 0.000051512 0.000214530 15 1 -0.000024334 0.000003139 0.000022296 16 1 -0.000013450 0.000005354 0.000021250 17 6 -0.000171502 0.000030011 0.000093178 18 1 -0.000016727 0.000004942 0.000009719 19 1 -0.000016370 0.000001311 0.000006599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529295 RMS 0.000128000 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 = 0.025740713 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96226 # 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 -3.141994 0.202412 -0.619704 2 6 0 -2.418696 1.168392 -0.021709 3 6 0 -1.186358 0.873985 0.729590 4 6 0 -0.788184 -0.553739 0.849461 5 6 0 -1.621522 -1.544300 0.145901 6 6 0 -2.726806 -1.192950 -0.539026 7 1 0 -4.050653 0.422727 -1.177021 8 1 0 -2.714262 2.216787 -0.073961 9 1 0 -1.302835 -2.584051 0.218590 10 1 0 -3.346074 -1.928386 -1.050678 11 16 0 2.269448 -0.116173 -0.866455 12 8 0 1.969872 1.259424 -0.861599 13 8 0 3.194172 -0.966024 -0.229034 14 6 0 0.279304 -0.953831 1.561066 15 1 0 0.914413 -0.284170 2.122492 16 1 0 0.579731 -1.987092 1.656416 17 6 0 -0.468036 1.876040 1.263489 18 1 0 0.451856 1.732132 1.812202 19 1 0 -0.742187 2.917391 1.173454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469031 1.473018 0.000000 4 C 2.875871 2.526508 1.487047 0.000000 5 C 2.439054 2.832362 2.525502 1.473316 0.000000 6 C 1.458055 2.436901 2.873079 2.468753 1.346931 7 H 1.088486 2.134021 3.470300 3.962805 3.394112 8 H 2.130375 1.090514 2.187075 3.498328 3.922778 9 H 3.442327 3.922208 3.497528 2.187471 1.089921 10 H 2.183503 3.392468 3.960683 3.470300 2.133870 11 S 5.426426 4.933802 3.933240 3.533405 4.266622 12 O 5.225606 4.469142 3.555592 3.717817 4.666265 13 O 6.454833 6.008577 4.847024 4.146359 4.864760 14 C 4.218759 3.779974 2.486047 1.343869 2.442229 15 H 4.920451 4.221037 2.773940 2.142921 3.453376 16 H 4.881177 4.665163 3.487670 2.139362 2.706148 17 C 3.673895 2.440815 1.343559 2.485507 3.778659 18 H 4.601084 3.452695 2.142945 2.773045 4.220244 19 H 4.042969 2.701498 2.137711 3.486522 4.662164 6 7 8 9 10 6 C 0.000000 7 H 2.184038 0.000000 8 H 3.441329 2.494260 0.000000 9 H 2.129985 4.305688 5.012559 0.000000 10 H 1.089103 2.457667 4.305301 2.493143 0.000000 11 S 5.121447 6.350634 5.559507 4.475371 5.903570 12 O 5.308199 6.086565 4.845413 5.162336 6.201383 13 O 5.933428 7.437392 6.712966 4.800151 6.661535 14 C 3.674814 5.304767 4.656990 2.638753 4.573218 15 H 4.600873 6.003197 4.924071 3.718935 5.560953 16 H 4.047693 5.939365 5.614017 2.442900 4.769041 17 C 4.215425 4.572019 2.636363 4.656299 5.302087 18 H 4.918157 5.560808 3.717096 4.924223 6.001645 19 H 4.875059 4.763825 2.436384 5.611769 5.933678 11 12 13 14 15 11 S 0.000000 12 O 1.407848 0.000000 13 O 1.408426 2.617569 0.000000 14 C 3.248877 3.691317 3.420682 0.000000 15 H 3.286054 3.521573 3.345430 1.080282 0.000000 16 H 3.566561 4.337367 3.381243 1.080267 1.796992 17 C 3.999924 3.292356 4.869981 2.941979 2.704729 18 H 3.727610 3.110794 4.355110 2.703190 2.091820 19 H 4.736421 3.774329 5.704630 4.022442 3.727599 16 17 18 19 16 H 0.000000 17 C 4.021940 0.000000 18 H 3.724681 1.080739 0.000000 19 H 5.102418 1.080591 1.799605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024750 0.5685172 0.5181551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675524801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.129518565818E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032494 -0.000045687 -0.000011869 2 6 -0.000109364 -0.000038744 0.000032475 3 6 -0.000122696 0.000003910 0.000075772 4 6 -0.000090313 0.000004892 0.000117303 5 6 -0.000006755 0.000003854 0.000032418 6 6 0.000023761 -0.000032664 -0.000028253 7 1 -0.000000327 -0.000006259 -0.000002842 8 1 -0.000012524 -0.000006108 0.000003845 9 1 0.000003120 0.000003383 0.000002372 10 1 0.000011190 0.000000437 -0.000004427 11 16 0.000504583 0.000089717 -0.000360861 12 8 0.000435413 0.000075602 -0.000051948 13 8 -0.000205079 -0.000138120 -0.000146131 14 6 -0.000176894 0.000046079 0.000207694 15 1 -0.000024071 0.000002408 0.000021323 16 1 -0.000013631 0.000004803 0.000020817 17 6 -0.000154352 0.000026812 0.000078918 18 1 -0.000015035 0.000004507 0.000008284 19 1 -0.000014530 0.000001178 0.000005109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504583 RMS 0.000121932 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 = 0.027900929 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23151 # 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 -3.144087 0.199620 -0.620595 2 6 0 -2.424531 1.166624 -0.019755 3 6 0 -1.193020 0.874285 0.733755 4 6 0 -0.793696 -0.552951 0.855722 5 6 0 -1.622020 -1.544505 0.147628 6 6 0 -2.725712 -1.194855 -0.540709 7 1 0 -4.052030 0.418402 -1.179687 8 1 0 -2.722566 2.214339 -0.071306 9 1 0 -1.301004 -2.583572 0.219931 10 1 0 -3.341341 -1.930994 -1.055691 11 16 0 2.278578 -0.113216 -0.875028 12 8 0 1.987663 1.264054 -0.863735 13 8 0 3.188710 -0.975102 -0.233062 14 6 0 0.270015 -0.951761 1.573574 15 1 0 0.901716 -0.281094 2.137636 16 1 0 0.571389 -1.984609 1.670355 17 6 0 -0.476425 1.877547 1.267650 18 1 0 0.442860 1.735010 1.817722 19 1 0 -0.751597 2.918509 1.176534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469028 1.473044 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439022 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436941 2.873106 2.468754 1.346922 7 H 1.088489 2.134018 3.470307 3.962720 3.394070 8 H 2.130373 1.090499 2.187094 3.498258 3.922759 9 H 3.442325 3.922210 3.497492 2.187468 1.089927 10 H 2.183514 3.392483 3.960680 3.470302 2.133873 11 S 5.437638 4.948608 3.951625 3.553552 4.278911 12 O 5.246617 4.493244 3.580591 3.740855 4.684086 13 O 6.452478 6.011735 4.853300 4.150087 4.859245 14 C 4.218548 3.779792 2.486003 1.343816 2.442225 15 H 4.920107 4.220681 2.773752 2.142809 3.453343 16 H 4.880991 4.665006 3.487640 2.139330 2.706185 17 C 3.673872 2.440890 1.343536 2.485491 3.778529 18 H 4.600978 3.452726 2.142880 2.772955 4.219971 19 H 4.043024 2.701651 2.137700 3.486506 4.662057 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.441358 2.494268 0.000000 9 H 2.130001 4.305685 5.012545 0.000000 10 H 1.089085 2.457664 4.305308 2.493200 0.000000 11 S 5.130753 6.360192 5.574489 4.484975 5.909353 12 O 5.326018 6.106786 4.870035 5.176281 6.216386 13 O 5.926493 7.434128 6.718771 4.790606 6.650715 14 C 3.674733 5.304513 4.656754 2.638798 4.573163 15 H 4.600731 6.002793 4.923620 3.719001 5.560848 16 H 4.047640 5.939125 5.613794 2.443019 4.769031 17 C 4.215342 4.572036 2.636548 4.656096 5.301947 18 H 4.917941 5.560751 3.717271 4.923834 6.001355 19 H 4.875019 4.763945 2.436735 5.611581 5.933572 11 12 13 14 15 11 S 0.000000 12 O 1.407705 0.000000 13 O 1.408299 2.618030 0.000000 14 C 3.276147 3.714919 3.432675 0.000000 15 H 3.316636 3.546123 3.366333 1.080281 0.000000 16 H 3.591042 4.356748 3.390055 1.080263 1.797061 17 C 4.017991 3.315253 4.880877 2.942065 2.704789 18 H 3.746558 3.130243 4.369223 2.703372 2.092264 19 H 4.752076 3.795189 5.716047 4.022478 3.727550 16 17 18 19 16 H 0.000000 17 C 4.021982 0.000000 18 H 3.724755 1.080731 0.000000 19 H 5.102423 1.080567 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942654 0.5658441 0.5162788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847326208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.130076962005E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029784 -0.000044045 -0.000011135 2 6 -0.000101114 -0.000037778 0.000028938 3 6 -0.000113300 0.000001641 0.000068899 4 6 -0.000084624 0.000001457 0.000114048 5 6 -0.000007620 0.000002245 0.000033094 6 6 0.000022476 -0.000032070 -0.000024830 7 1 -0.000000211 -0.000005961 -0.000002626 8 1 -0.000011542 -0.000005822 0.000003404 9 1 0.000002768 0.000003066 0.000002552 10 1 0.000010663 0.000000469 -0.000003859 11 16 0.000479428 0.000091413 -0.000336018 12 8 0.000417526 0.000070938 -0.000040112 13 8 -0.000208316 -0.000122310 -0.000149408 14 6 -0.000173728 0.000041522 0.000199820 15 1 -0.000023695 0.000001788 0.000020238 16 1 -0.000013694 0.000004370 0.000020249 17 6 -0.000138847 0.000023948 0.000065974 18 1 -0.000013505 0.000004120 0.000006983 19 1 -0.000012882 0.000001009 0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479428 RMS 0.000116054 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 = 0.030172765 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50076 # 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 -3.146118 0.196786 -0.621471 2 6 0 -2.430209 1.164799 -0.017913 3 6 0 -1.199498 0.874491 0.737736 4 6 0 -0.799240 -0.552288 0.862041 5 6 0 -1.622583 -1.544808 0.149480 6 6 0 -2.724645 -1.196815 -0.542283 7 1 0 -4.053355 0.414055 -1.182300 8 1 0 -2.730641 2.211844 -0.068830 9 1 0 -1.299305 -2.583202 0.221470 10 1 0 -3.336674 -1.933635 -1.060534 11 16 0 2.287609 -0.110068 -0.883522 12 8 0 2.005603 1.268849 -0.865477 13 8 0 3.182867 -0.984122 -0.237370 14 6 0 0.260534 -0.949865 1.586280 15 1 0 0.888780 -0.278224 2.153032 16 1 0 0.562710 -1.982327 1.684636 17 6 0 -0.484378 1.878961 1.271284 18 1 0 0.434358 1.737774 1.822603 19 1 0 -0.760399 2.919560 1.178872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469019 1.473069 0.000000 4 C 2.875718 2.526413 1.487063 0.000000 5 C 2.438990 2.832357 2.525480 1.473340 0.000000 6 C 1.458093 2.436981 2.873122 2.468750 1.346914 7 H 1.088492 2.134015 3.470308 3.962627 3.394030 8 H 2.130374 1.090484 2.187112 3.498179 3.922739 9 H 3.442325 3.922213 3.497446 2.187466 1.089933 10 H 2.183525 3.392496 3.960665 3.470300 2.133876 11 S 5.448690 4.963101 3.969603 3.573680 4.291290 12 O 5.267741 4.517258 3.605341 3.764041 4.702184 13 O 6.449661 6.014370 4.859053 4.153597 4.853490 14 C 4.218323 3.779595 2.485960 1.343768 2.442228 15 H 4.919746 4.220309 2.773575 2.142704 3.453317 16 H 4.880785 4.664830 3.487607 2.139295 2.706220 17 C 3.673839 2.440966 1.343514 2.485475 3.778378 18 H 4.600865 3.452759 2.142821 2.772874 4.219679 19 H 4.043067 2.701804 2.137690 3.486491 4.661930 6 7 8 9 10 6 C 0.000000 7 H 2.184032 0.000000 8 H 3.441388 2.494280 0.000000 9 H 2.130019 4.305684 5.012530 0.000000 10 H 1.089067 2.457663 4.305316 2.493259 0.000000 11 S 5.140054 6.369600 5.589082 4.494813 5.915174 12 O 5.344081 6.127155 4.894476 5.190584 6.231683 13 O 5.919198 7.430391 6.724000 4.780947 6.639547 14 C 3.674651 5.304239 4.656492 2.638862 4.573109 15 H 4.600584 6.002366 4.923141 3.719082 5.560742 16 H 4.047579 5.938857 5.613544 2.443154 4.769016 17 C 4.215237 4.572048 2.636743 4.655868 5.301778 18 H 4.917703 5.560688 3.717456 4.923418 6.001034 19 H 4.874955 4.764058 2.437104 5.611366 5.933433 11 12 13 14 15 11 S 0.000000 12 O 1.407574 0.000000 13 O 1.408180 2.618462 0.000000 14 C 3.303667 3.738859 3.444837 0.000000 15 H 3.347486 3.571012 3.387499 1.080280 0.000000 16 H 3.616084 4.376661 3.399374 1.080260 1.797133 17 C 4.035262 3.337363 4.891008 2.942171 2.704901 18 H 3.764595 3.148726 4.382523 2.703603 2.092828 19 H 4.766810 3.815099 5.726589 4.022529 3.727546 16 17 18 19 16 H 0.000000 17 C 4.022039 0.000000 18 H 3.724871 1.080723 0.000000 19 H 5.102442 1.080544 1.799570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861898 0.5632315 0.5144291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3073102850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607212255E-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 -0.000027447 -0.000042625 -0.000010271 2 6 -0.000093550 -0.000036803 0.000025685 3 6 -0.000104445 -0.000000168 0.000062434 4 6 -0.000078858 -0.000001311 0.000110265 5 6 -0.000008177 0.000000821 0.000033470 6 6 0.000021207 -0.000031565 -0.000021475 7 1 -0.000000133 -0.000005706 -0.000002401 8 1 -0.000010644 -0.000005561 0.000002997 9 1 0.000002468 0.000002785 0.000002694 10 1 0.000010132 0.000000463 -0.000003306 11 16 0.000453554 0.000092447 -0.000310077 12 8 0.000401300 0.000065586 -0.000029502 13 8 -0.000210754 -0.000107471 -0.000152625 14 6 -0.000169413 0.000037787 0.000190819 15 1 -0.000023180 0.000001281 0.000019044 16 1 -0.000013619 0.000004046 0.000019538 17 6 -0.000124897 0.000021403 0.000054275 18 1 -0.000012127 0.000003779 0.000005802 19 1 -0.000011417 0.000000812 0.000002634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453554 RMS 0.000110286 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 = 0.032586612 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.77001 # 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 -3.148101 0.193896 -0.622321 2 6 0 -2.435747 1.162914 -0.016180 3 6 0 -1.205801 0.874615 0.741526 4 6 0 -0.804795 -0.551734 0.868387 5 6 0 -1.623197 -1.545205 0.151452 6 6 0 -2.723609 -1.198842 -0.543734 7 1 0 -4.054651 0.409664 -1.184843 8 1 0 -2.738513 2.209297 -0.066532 9 1 0 -1.297714 -2.582932 0.223202 10 1 0 -3.332077 -1.936329 -1.065180 11 16 0 2.296504 -0.106740 -0.891889 12 8 0 2.023755 1.273806 -0.866832 13 8 0 3.176637 -0.993104 -0.241982 14 6 0 0.250917 -0.948107 1.599106 15 1 0 0.875670 -0.275511 2.168579 16 1 0 0.553768 -1.980206 1.699167 17 6 0 -0.491927 1.880296 1.274408 18 1 0 0.426320 1.740448 1.826867 19 1 0 -0.768647 2.920554 1.180508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469005 1.473093 0.000000 4 C 2.875632 2.526357 1.487067 0.000000 5 C 2.438960 2.832356 2.525457 1.473351 0.000000 6 C 1.458111 2.437020 2.873127 2.468741 1.346906 7 H 1.088494 2.134012 3.470306 3.962525 3.393989 8 H 2.130377 1.090468 2.187131 3.498090 3.922720 9 H 3.442327 3.922217 3.497390 2.187465 1.089939 10 H 2.183536 3.392509 3.960637 3.470295 2.133880 11 S 5.459558 4.977257 3.987135 3.593696 4.303696 12 O 5.289053 4.541262 3.629903 3.787384 4.720592 13 O 6.446390 6.016498 4.864301 4.156865 4.847475 14 C 4.218084 3.779381 2.485917 1.343722 2.442239 15 H 4.919369 4.219919 2.773407 2.142606 3.453297 16 H 4.880559 4.664635 3.487572 2.139257 2.706257 17 C 3.673797 2.441043 1.343493 2.485459 3.778208 18 H 4.600742 3.452795 2.142767 2.772801 4.219366 19 H 4.043099 2.701959 2.137680 3.486475 4.661782 6 7 8 9 10 6 C 0.000000 7 H 2.184030 0.000000 8 H 3.441418 2.494297 0.000000 9 H 2.130040 4.305685 5.012516 0.000000 10 H 1.089049 2.457665 4.305326 2.493323 0.000000 11 S 5.149314 6.378845 5.603271 4.504815 5.921010 12 O 5.362447 6.147754 4.918823 5.205263 6.247340 13 O 5.911538 7.426188 6.728682 4.771139 6.628023 14 C 3.674566 5.303944 4.656205 2.638944 4.573057 15 H 4.600434 6.001913 4.922632 3.719178 5.560634 16 H 4.047509 5.938562 5.613265 2.443305 4.768997 17 C 4.215108 4.572054 2.636951 4.655613 5.301580 18 H 4.917441 5.560619 3.717653 4.922972 6.000682 19 H 4.874865 4.764165 2.437491 5.611123 5.933262 11 12 13 14 15 11 S 0.000000 12 O 1.407455 0.000000 13 O 1.408068 2.618866 0.000000 14 C 3.331273 3.763071 3.457089 0.000000 15 H 3.378420 3.596137 3.408841 1.080278 0.000000 16 H 3.641508 4.397023 3.409087 1.080259 1.797208 17 C 4.051729 3.358778 4.900432 2.942297 2.705063 18 H 3.781710 3.166317 4.395076 2.703881 2.093508 19 H 4.780637 3.834173 5.736328 4.022595 3.727585 16 17 18 19 16 H 0.000000 17 C 4.022111 0.000000 18 H 3.725027 1.080715 0.000000 19 H 5.102474 1.080522 1.799548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782726 0.5606821 0.5126053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0354855998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.131110038535E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025451 -0.000041406 -0.000009278 2 6 -0.000086585 -0.000035812 0.000022672 3 6 -0.000096087 -0.000001540 0.000056305 4 6 -0.000073029 -0.000003426 0.000105885 5 6 -0.000008421 -0.000000420 0.000033557 6 6 0.000019930 -0.000031119 -0.000018178 7 1 -0.000000090 -0.000005489 -0.000002164 8 1 -0.000009823 -0.000005321 0.000002619 9 1 0.000002212 0.000002539 0.000002799 10 1 0.000009589 0.000000421 -0.000002765 11 16 0.000426856 0.000092877 -0.000283120 12 8 0.000386471 0.000059376 -0.000019862 13 8 -0.000212418 -0.000093442 -0.000155721 14 6 -0.000163838 0.000034805 0.000180712 15 1 -0.000022510 0.000000881 0.000017752 16 1 -0.000013393 0.000003822 0.000018684 17 6 -0.000112393 0.000019174 0.000043735 18 1 -0.000010896 0.000003482 0.000004736 19 1 -0.000010123 0.000000598 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426856 RMS 0.000104588 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 = 0.035185754 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03926 # 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 -3.150050 0.190935 -0.623133 2 6 0 -2.441162 1.160964 -0.014557 3 6 0 -1.211936 0.874667 0.745118 4 6 0 -0.810335 -0.551270 0.874727 5 6 0 -1.623847 -1.545692 0.153537 6 6 0 -2.722604 -1.200947 -0.545050 7 1 0 -4.055939 0.405201 -1.187297 8 1 0 -2.746210 2.206692 -0.064413 9 1 0 -1.296204 -2.582758 0.225119 10 1 0 -3.327559 -1.939099 -1.069597 11 16 0 2.305226 -0.103245 -0.900081 12 8 0 2.042183 1.278925 -0.867795 13 8 0 3.170012 -1.002076 -0.246927 14 6 0 0.241226 -0.946448 1.611970 15 1 0 0.862459 -0.272905 2.184167 16 1 0 0.544647 -1.978202 1.713855 17 6 0 -0.499106 1.881569 1.277039 18 1 0 0.418711 1.743059 1.830532 19 1 0 -0.776401 2.921502 1.181480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468985 1.473114 0.000000 4 C 2.875538 2.526294 1.487070 0.000000 5 C 2.438931 2.832356 2.525426 1.473361 0.000000 6 C 1.458130 2.437059 2.873121 2.468728 1.346900 7 H 1.088497 2.134011 3.470299 3.962414 3.393949 8 H 2.130383 1.090453 2.187150 3.497992 3.922701 9 H 3.442332 3.922222 3.497326 2.187465 1.089945 10 H 2.183548 3.392521 3.960597 3.470285 2.133884 11 S 5.470218 4.991050 4.004176 3.613501 4.316061 12 O 5.310638 4.565338 3.654341 3.810887 4.739342 13 O 6.442670 6.018140 4.869064 4.159867 4.841175 14 C 4.217829 3.779150 2.485875 1.343680 2.442257 15 H 4.918975 4.219512 2.773248 2.142513 3.453283 16 H 4.880313 4.664421 3.487535 2.139217 2.706293 17 C 3.673746 2.441122 1.343473 2.485443 3.778018 18 H 4.600611 3.452834 2.142718 2.772736 4.219033 19 H 4.043123 2.702116 2.137670 3.486458 4.661615 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441449 2.494319 0.000000 9 H 2.130065 4.305689 5.012502 0.000000 10 H 1.089031 2.457668 4.305339 2.493390 0.000000 11 S 5.158495 6.387913 5.617041 4.514904 5.926834 12 O 5.381182 6.168676 4.943165 5.220334 6.263428 13 O 5.903503 7.421529 6.732843 4.761141 6.616133 14 C 3.674479 5.303629 4.655891 2.639045 4.573006 15 H 4.600279 6.001436 4.922094 3.719289 5.560525 16 H 4.047431 5.938239 5.612959 2.443471 4.768974 17 C 4.214957 4.572054 2.637172 4.655332 5.301354 18 H 4.917156 5.560544 3.717862 4.922497 6.000298 19 H 4.874751 4.764268 2.437899 5.610855 5.933060 11 12 13 14 15 11 S 0.000000 12 O 1.407348 0.000000 13 O 1.407963 2.619244 0.000000 14 C 3.358793 3.787475 3.469349 0.000000 15 H 3.409244 3.621381 3.430263 1.080277 0.000000 16 H 3.667120 4.417738 3.419069 1.080260 1.797285 17 C 4.067384 3.379592 4.909206 2.942439 2.705273 18 H 3.797898 3.183089 4.406956 2.704204 2.094298 19 H 4.793580 3.852532 5.745344 4.022675 3.727664 16 17 18 19 16 H 0.000000 17 C 4.022196 0.000000 18 H 3.725219 1.080707 0.000000 19 H 5.102517 1.080501 1.799524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705393 0.5581987 0.5108062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694869694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.131585911582E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023762 -0.000040359 -0.000008174 2 6 -0.000080167 -0.000034798 0.000019865 3 6 -0.000088190 -0.000002496 0.000050474 4 6 -0.000067163 -0.000004908 0.000100894 5 6 -0.000008372 -0.000001486 0.000033353 6 6 0.000018630 -0.000030712 -0.000014932 7 1 -0.000000077 -0.000005308 -0.000001915 8 1 -0.000009069 -0.000005102 0.000002266 9 1 0.000002001 0.000002327 0.000002870 10 1 0.000009030 0.000000345 -0.000002237 11 16 0.000399396 0.000092847 -0.000255364 12 8 0.000372792 0.000052096 -0.000010962 13 8 -0.000213353 -0.000080065 -0.000158647 14 6 -0.000156991 0.000032493 0.000169620 15 1 -0.000021680 0.000000587 0.000016383 16 1 -0.000013014 0.000003678 0.000017699 17 6 -0.000101215 0.000017253 0.000034265 18 1 -0.000009802 0.000003228 0.000003771 19 1 -0.000008993 0.000000378 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399396 RMS 0.000098957 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 = 0.038033472 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30851 # 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 -3.151984 0.187887 -0.623896 2 6 0 -2.446473 1.158945 -0.013045 3 6 0 -1.217915 0.874662 0.748502 4 6 0 -0.815835 -0.550875 0.881023 5 6 0 -1.624515 -1.546264 0.155727 6 6 0 -2.721633 -1.203143 -0.546215 7 1 0 -4.057247 0.400638 -1.189640 8 1 0 -2.753761 2.204021 -0.062478 9 1 0 -1.294745 -2.582668 0.227216 10 1 0 -3.323126 -1.941967 -1.073752 11 16 0 2.313735 -0.099593 -0.908050 12 8 0 2.060954 1.284200 -0.868352 13 8 0 3.162979 -1.011063 -0.252235 14 6 0 0.231528 -0.944845 1.624789 15 1 0 0.849227 -0.270353 2.199683 16 1 0 0.535437 -1.976266 1.728601 17 6 0 -0.505951 1.882800 1.279193 18 1 0 0.411496 1.745637 1.833617 19 1 0 -0.783723 2.922417 1.181829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875438 2.526227 1.487073 0.000000 5 C 2.438904 2.832358 2.525389 1.473369 0.000000 6 C 1.458150 2.437097 2.873106 2.468710 1.346894 7 H 1.088499 2.134010 3.470288 3.962294 3.393910 8 H 2.130391 1.090437 2.187169 3.497885 3.922683 9 H 3.442340 3.922228 3.497253 2.187465 1.089951 10 H 2.183561 3.392533 3.960546 3.470273 2.133888 11 S 5.480645 5.004452 4.020682 3.632995 4.328313 12 O 5.332578 4.589569 3.678712 3.834545 4.758461 13 O 6.438507 6.019311 4.873363 4.162573 4.834561 14 C 4.217560 3.778904 2.485833 1.343640 2.442282 15 H 4.918564 4.219087 2.773096 2.142426 3.453274 16 H 4.880048 4.664190 3.487496 2.139174 2.706331 17 C 3.673686 2.441203 1.343453 2.485426 3.777809 18 H 4.600473 3.452877 2.142674 2.772678 4.218681 19 H 4.043137 2.702276 2.137661 3.486441 4.661430 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 3.441482 2.494345 0.000000 9 H 2.130092 4.305695 5.012489 0.000000 10 H 1.089014 2.457675 4.305353 2.493460 0.000000 11 S 5.167560 6.396791 5.630377 4.525000 5.932622 12 O 5.400351 6.190016 4.967594 5.235806 6.280021 13 O 5.895081 7.416421 6.736512 4.750908 6.603865 14 C 3.674389 5.303293 4.655553 2.639164 4.572957 15 H 4.600119 6.000935 4.921526 3.719415 5.560414 16 H 4.047346 5.937891 5.612627 2.443654 4.768948 17 C 4.214784 4.572050 2.637407 4.655025 5.301101 18 H 4.916849 5.560465 3.718084 4.921993 5.999886 19 H 4.874616 4.764366 2.438328 5.610561 5.932828 11 12 13 14 15 11 S 0.000000 12 O 1.407252 0.000000 13 O 1.407866 2.619598 0.000000 14 C 3.386046 3.811980 3.481524 0.000000 15 H 3.439759 3.646609 3.451666 1.080275 0.000000 16 H 3.692719 4.438694 3.429184 1.080263 1.797365 17 C 4.082222 3.399893 4.917394 2.942598 2.705527 18 H 3.813152 3.199105 4.418239 2.704568 2.095192 19 H 4.805662 3.870295 5.753718 4.022768 3.727779 16 17 18 19 16 H 0.000000 17 C 4.022294 0.000000 18 H 3.725447 1.080699 0.000000 19 H 5.102572 1.080482 1.799497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630172 0.5557847 0.5090312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5096003004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.132035217813E-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 -0.000022350 -0.000039457 -0.000006968 2 6 -0.000074246 -0.000033757 0.000017246 3 6 -0.000080734 -0.000003070 0.000044894 4 6 -0.000061307 -0.000005795 0.000095340 5 6 -0.000008046 -0.000002385 0.000032874 6 6 0.000017305 -0.000030324 -0.000011760 7 1 -0.000000093 -0.000005157 -0.000001656 8 1 -0.000008373 -0.000004904 0.000001934 9 1 0.000001830 0.000002148 0.000002904 10 1 0.000008455 0.000000236 -0.000001726 11 16 0.000371407 0.000092532 -0.000227126 12 8 0.000360011 0.000043566 -0.000002605 13 8 -0.000213626 -0.000067203 -0.000161374 14 6 -0.000148944 0.000030762 0.000157741 15 1 -0.000020699 0.000000391 0.000014960 16 1 -0.000012494 0.000003603 0.000016610 17 6 -0.000091253 0.000015635 0.000025778 18 1 -0.000008832 0.000003016 0.000002896 19 1 -0.000008012 0.000000163 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371407 RMS 0.000093425 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 = 0.041201389 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57776 # 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 -3.153918 0.184734 -0.624597 2 6 0 -2.451699 1.156853 -0.011645 3 6 0 -1.223742 0.874612 0.751668 4 6 0 -0.821266 -0.550527 0.887240 5 6 0 -1.625182 -1.546915 0.158015 6 6 0 -2.720698 -1.205442 -0.547214 7 1 0 -4.058600 0.395944 -1.191849 8 1 0 -2.761196 2.201276 -0.060732 9 1 0 -1.293307 -2.582655 0.229485 10 1 0 -3.318787 -1.944960 -1.077606 11 16 0 2.321990 -0.095797 -0.915752 12 8 0 2.080130 1.289623 -0.868475 13 8 0 3.155529 -1.020094 -0.257937 14 6 0 0.221894 -0.943255 1.637475 15 1 0 0.836058 -0.267797 2.215013 16 1 0 0.526235 -1.974349 1.743303 17 6 0 -0.512497 1.884009 1.280879 18 1 0 0.404642 1.748215 1.836133 19 1 0 -0.790679 2.923315 1.181586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468929 1.473154 0.000000 4 C 2.875331 2.526154 1.487074 0.000000 5 C 2.438878 2.832362 2.525345 1.473377 0.000000 6 C 1.458169 2.437135 2.873081 2.468687 1.346888 7 H 1.088501 2.134009 3.470274 3.962165 3.393871 8 H 2.130402 1.090421 2.187189 3.497771 3.922666 9 H 3.442350 3.922236 3.497172 2.187467 1.089958 10 H 2.183574 3.392544 3.960485 3.470256 2.133893 11 S 5.490814 5.017434 4.036607 3.652070 4.340379 12 O 5.354952 4.614028 3.703062 3.858340 4.777967 13 O 6.433907 6.020029 4.877215 4.164951 4.827603 14 C 4.217278 3.778643 2.485791 1.343603 2.442313 15 H 4.918137 4.218646 2.772950 2.142344 3.453271 16 H 4.879766 4.663943 3.487455 2.139129 2.706369 17 C 3.673618 2.441286 1.343434 2.485408 3.777582 18 H 4.600327 3.452923 2.142635 2.772627 4.218311 19 H 4.043144 2.702439 2.137652 3.486424 4.661228 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 3.441516 2.494375 0.000000 9 H 2.130123 4.305705 5.012477 0.000000 10 H 1.088997 2.457683 4.305370 2.493535 0.000000 11 S 5.176469 6.405464 5.643260 4.535020 5.938347 12 O 5.420010 6.211863 4.992194 5.251679 6.297188 13 O 5.886261 7.410871 6.739714 4.740392 6.591206 14 C 3.674296 5.302939 4.655191 2.639300 4.572909 15 H 4.599955 6.000412 4.920932 3.719554 5.560302 16 H 4.047254 5.937519 5.612271 2.443853 4.768919 17 C 4.214591 4.572042 2.637655 4.654695 5.300822 18 H 4.916521 5.560382 3.718319 4.921462 5.999445 19 H 4.874459 4.764463 2.438777 5.610244 5.932569 11 12 13 14 15 11 S 0.000000 12 O 1.407167 0.000000 13 O 1.407776 2.619930 0.000000 14 C 3.412852 3.836479 3.493523 0.000000 15 H 3.469765 3.671672 3.472949 1.080274 0.000000 16 H 3.718101 4.459764 3.439295 1.080268 1.797448 17 C 4.096235 3.419757 4.925056 2.942773 2.705823 18 H 3.827463 3.214416 4.428999 2.704971 2.096181 19 H 4.816905 3.887576 5.761532 4.022872 3.727927 16 17 18 19 16 H 0.000000 17 C 4.022403 0.000000 18 H 3.725706 1.080691 0.000000 19 H 5.102637 1.080464 1.799468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557351 0.5534443 0.5072798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2561956641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.132458403557E-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 -0.000021190 -0.000038674 -0.000005682 2 6 -0.000068784 -0.000032688 0.000014811 3 6 -0.000073712 -0.000003298 0.000039565 4 6 -0.000055530 -0.000006140 0.000089279 5 6 -0.000007464 -0.000003126 0.000032139 6 6 0.000015970 -0.000029935 -0.000008689 7 1 -0.000000129 -0.000005035 -0.000001390 8 1 -0.000007733 -0.000004725 0.000001624 9 1 0.000001696 0.000002002 0.000002908 10 1 0.000007866 0.000000099 -0.000001240 11 16 0.000343199 0.000092195 -0.000198850 12 8 0.000347895 0.000033603 0.000005373 13 8 -0.000213274 -0.000054780 -0.000163844 14 6 -0.000139847 0.000029527 0.000145329 15 1 -0.000019584 0.000000282 0.000013520 16 1 -0.000011845 0.000003580 0.000015442 17 6 -0.000082393 0.000014308 0.000018181 18 1 -0.000007978 0.000002842 0.000002104 19 1 -0.000007163 -0.000000038 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347895 RMS 0.000088051 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 = 0.044759697 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84701 # 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 -3.155870 0.181461 -0.625220 2 6 0 -2.456856 1.154682 -0.010361 3 6 0 -1.229425 0.874531 0.754601 4 6 0 -0.826594 -0.550204 0.893338 5 6 0 -1.625827 -1.547638 0.160391 6 6 0 -2.719801 -1.207856 -0.548031 7 1 0 -4.060027 0.391089 -1.193899 8 1 0 -2.768543 2.198450 -0.059178 9 1 0 -1.291854 -2.582708 0.231915 10 1 0 -3.314552 -1.948100 -1.081123 11 16 0 2.329950 -0.091867 -0.923146 12 8 0 2.099760 1.295178 -0.868122 13 8 0 3.147647 -1.029192 -0.264063 14 6 0 0.212398 -0.941635 1.649944 15 1 0 0.823038 -0.265182 2.230045 16 1 0 0.517140 -1.972401 1.757863 17 6 0 -0.518779 1.885217 1.282106 18 1 0 0.398119 1.750826 1.838086 19 1 0 -0.797329 2.924210 1.180782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468894 1.473173 0.000000 4 C 2.875217 2.526076 1.487074 0.000000 5 C 2.438853 2.832367 2.525297 1.473384 0.000000 6 C 1.458189 2.437174 2.873048 2.468660 1.346883 7 H 1.088504 2.134009 3.470256 3.962030 3.393833 8 H 2.130415 1.090405 2.187208 3.497649 3.922651 9 H 3.442364 3.922246 3.497085 2.187470 1.089965 10 H 2.183589 3.392556 3.960415 3.470237 2.133898 11 S 5.500699 5.029967 4.051903 3.670621 4.352183 12 O 5.377826 4.638776 3.727419 3.882232 4.797858 13 O 6.428875 6.020309 4.880635 4.166965 4.820269 14 C 4.216982 3.778369 2.485750 1.343568 2.442351 15 H 4.917696 4.218191 2.772812 2.142267 3.453273 16 H 4.879468 4.663681 3.487413 2.139082 2.706408 17 C 3.673544 2.441372 1.343415 2.485390 3.777339 18 H 4.600176 3.452973 2.142600 2.772582 4.217924 19 H 4.043146 2.702606 2.137644 3.486407 4.661012 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441551 2.494409 0.000000 9 H 2.130157 4.305717 5.012467 0.000000 10 H 1.088980 2.457694 4.305389 2.493612 0.000000 11 S 5.185184 6.413920 5.655672 4.544879 5.943985 12 O 5.440203 6.234300 5.017038 5.267935 6.314982 13 O 5.877032 7.404888 6.742474 4.729543 6.578145 14 C 3.674202 5.302567 4.654808 2.639451 4.572863 15 H 4.599787 5.999868 4.920313 3.719707 5.560188 16 H 4.047155 5.937125 5.611894 2.444065 4.768888 17 C 4.214380 4.572030 2.637916 4.654342 5.300521 18 H 4.916175 5.560296 3.718565 4.920906 5.998980 19 H 4.874285 4.764558 2.439244 5.609907 5.932287 11 12 13 14 15 11 S 0.000000 12 O 1.407093 0.000000 13 O 1.407692 2.620239 0.000000 14 C 3.439029 3.860845 3.505249 0.000000 15 H 3.499062 3.696401 3.494008 1.080271 0.000000 16 H 3.743060 4.480799 3.449260 1.080275 1.797533 17 C 4.109410 3.439240 4.932251 2.942960 2.706155 18 H 3.840819 3.229050 4.439306 2.705409 2.097255 19 H 4.827330 3.904469 5.768865 4.022986 3.728105 16 17 18 19 16 H 0.000000 17 C 4.022523 0.000000 18 H 3.725993 1.080683 0.000000 19 H 5.102711 1.080446 1.799437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487233 0.5511825 0.5055525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0097549787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\DA-exo\IRC exo.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) = -0.132856081554E-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=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020239 -0.000037994 -0.000004347 2 6 -0.000063760 -0.000031597 0.000012568 3 6 -0.000067120 -0.000003227 0.000034482 4 6 -0.000049895 -0.000006015 0.000082850 5 6 -0.000006649 -0.000003711 0.000031177 6 6 0.000014642 -0.000029524 -0.000005766 7 1 -0.000000186 -0.000004936 -0.000001116 8 1 -0.000007148 -0.000004564 0.000001341 9 1 0.000001594 0.000001890 0.000002880 10 1 0.000007267 -0.000000060 -0.000000785 11 16 0.000315243 0.000092016 -0.000170940 12 8 0.000336225 0.000022069 0.000013094 13 8 -0.000212417 -0.000042658 -0.000166076 14 6 -0.000129925 0.000028713 0.000132673 15 1 -0.000018355 0.000000247 0.000012084 16 1 -0.000011085 0.000003602 0.000014221 17 6 -0.000074527 0.000013260 0.000011376 18 1 -0.000007226 0.000002705 0.000001387 19 1 -0.000006439 -0.000000216 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336225 RMS 0.000082917 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 = 0.048829151 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11625 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11625 2 -0.00952 -11.84701 3 -0.00948 -11.57776 4 -0.00943 -11.30851 5 -0.00938 -11.03926 6 -0.00933 -10.77001 7 -0.00928 -10.50076 8 -0.00922 -10.23151 9 -0.00917 -9.96226 10 -0.00910 -9.69301 11 -0.00904 -9.42377 12 -0.00897 -9.15452 13 -0.00890 -8.88527 14 -0.00882 -8.61602 15 -0.00874 -8.34676 16 -0.00865 -8.07751 17 -0.00856 -7.80824 18 -0.00846 -7.53898 19 -0.00835 -7.26971 20 -0.00823 -7.00044 21 -0.00811 -6.73117 22 -0.00798 -6.46190 23 -0.00784 -6.19263 24 -0.00768 -5.92336 25 -0.00752 -5.65409 26 -0.00734 -5.38482 27 -0.00716 -5.11555 28 -0.00695 -4.84629 29 -0.00673 -4.57702 30 -0.00649 -4.30776 31 -0.00623 -4.03850 32 -0.00595 -3.76924 33 -0.00564 -3.49998 34 -0.00531 -3.23073 35 -0.00494 -2.96147 36 -0.00455 -2.69223 37 -0.00411 -2.42298 38 -0.00365 -2.15374 39 -0.00315 -1.88450 40 -0.00262 -1.61526 41 -0.00207 -1.34603 42 -0.00151 -1.07680 43 -0.00098 -0.80758 44 -0.00050 -0.53837 45 -0.00015 -0.26919 46 0.00000 0.00000 47 -0.00020 0.26919 48 -0.00092 0.53832 49 -0.00238 0.80751 50 -0.00479 1.07673 51 -0.00829 1.34596 52 -0.01287 1.61520 53 -0.01835 1.88445 54 -0.02447 2.15370 55 -0.03091 2.42295 56 -0.03735 2.69219 57 -0.04347 2.96139 58 -0.04899 3.23052 59 -0.05367 3.49944 60 -0.05742 3.76791 61 -0.06031 4.03597 62 -0.06253 4.30414 63 -0.06426 4.57236 64 -0.06563 4.84060 65 -0.06674 5.10916 66 -0.06767 5.37798 67 -0.06845 5.64689 68 -0.06911 5.91580 69 -0.06967 6.18465 70 -0.07015 6.45347 71 -0.07056 6.72230 72 -0.07092 6.99121 73 -0.07125 7.26022 74 -0.07156 7.52930 75 -0.07183 7.79844 76 -0.07209 8.06761 77 -0.07234 8.33679 78 -0.07257 8.60599 79 -0.07278 8.87520 80 -0.07299 9.14442 81 -0.07318 9.41364 82 -0.07336 9.68288 83 -0.07353 9.95212 84 -0.07370 10.22137 85 -0.07385 10.49063 86 -0.07400 10.75989 87 -0.07414 11.02916 88 -0.07426 11.29842 89 -0.07439 11.56769 90 -0.07450 11.83696 91 -0.07460 12.10623 92 -0.07470 12.37550 93 -0.07479 12.64477 94 -0.07487 12.91404 95 -0.07494 13.18331 96 -0.07500 13.45258 97 -0.07506 13.72185 98 -0.07510 13.99112 99 -0.07514 14.26039 -------------------------------------------------------------------------- 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 -3.155870 0.181461 -0.625220 2 6 0 -2.456856 1.154682 -0.010361 3 6 0 -1.229425 0.874531 0.754601 4 6 0 -0.826594 -0.550204 0.893338 5 6 0 -1.625827 -1.547638 0.160391 6 6 0 -2.719801 -1.207856 -0.548031 7 1 0 -4.060027 0.391089 -1.193899 8 1 0 -2.768543 2.198450 -0.059178 9 1 0 -1.291854 -2.582708 0.231915 10 1 0 -3.314552 -1.948100 -1.081123 11 16 0 2.329950 -0.091867 -0.923146 12 8 0 2.099760 1.295178 -0.868122 13 8 0 3.147647 -1.029192 -0.264063 14 6 0 0.212398 -0.941635 1.649944 15 1 0 0.823038 -0.265182 2.230045 16 1 0 0.517140 -1.972401 1.757863 17 6 0 -0.518779 1.885217 1.282106 18 1 0 0.398119 1.750826 1.838086 19 1 0 -0.797329 2.924210 1.180782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468894 1.473173 0.000000 4 C 2.875217 2.526076 1.487074 0.000000 5 C 2.438853 2.832367 2.525297 1.473384 0.000000 6 C 1.458189 2.437174 2.873048 2.468660 1.346883 7 H 1.088504 2.134009 3.470256 3.962030 3.393833 8 H 2.130415 1.090405 2.187208 3.497649 3.922651 9 H 3.442364 3.922246 3.497085 2.187470 1.089965 10 H 2.183589 3.392556 3.960415 3.470237 2.133898 11 S 5.500699 5.029967 4.051903 3.670621 4.352183 12 O 5.377826 4.638776 3.727419 3.882232 4.797858 13 O 6.428875 6.020309 4.880635 4.166965 4.820269 14 C 4.216982 3.778369 2.485750 1.343568 2.442351 15 H 4.917696 4.218191 2.772812 2.142267 3.453273 16 H 4.879468 4.663681 3.487413 2.139082 2.706408 17 C 3.673544 2.441372 1.343415 2.485390 3.777339 18 H 4.600176 3.452973 2.142600 2.772582 4.217924 19 H 4.043146 2.702606 2.137644 3.486407 4.661012 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441551 2.494409 0.000000 9 H 2.130157 4.305717 5.012467 0.000000 10 H 1.088980 2.457694 4.305389 2.493612 0.000000 11 S 5.185184 6.413920 5.655672 4.544879 5.943985 12 O 5.440203 6.234300 5.017038 5.267935 6.314982 13 O 5.877032 7.404888 6.742474 4.729543 6.578145 14 C 3.674202 5.302567 4.654808 2.639451 4.572863 15 H 4.599787 5.999868 4.920313 3.719707 5.560188 16 H 4.047155 5.937125 5.611894 2.444065 4.768888 17 C 4.214380 4.572030 2.637916 4.654342 5.300521 18 H 4.916175 5.560296 3.718565 4.920906 5.998980 19 H 4.874285 4.764558 2.439244 5.609907 5.932287 11 12 13 14 15 11 S 0.000000 12 O 1.407093 0.000000 13 O 1.407692 2.620239 0.000000 14 C 3.439029 3.860845 3.505249 0.000000 15 H 3.499062 3.696401 3.494008 1.080271 0.000000 16 H 3.743060 4.480799 3.449260 1.080275 1.797533 17 C 4.109410 3.439240 4.932251 2.942960 2.706155 18 H 3.840819 3.229050 4.439306 2.705409 2.097255 19 H 4.827330 3.904469 5.768865 4.022986 3.728105 16 17 18 19 16 H 0.000000 17 C 4.022523 0.000000 18 H 3.725993 1.080683 0.000000 19 H 5.102711 1.080446 1.799437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487233 0.5511825 0.5055525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 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 4.155892 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149572 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930885 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854834 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.854291 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570558 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576602 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.389941 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838012 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837126 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330063 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840996 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842797 Mulliken charges: 1 1 C -0.155892 2 C -0.149572 3 C 0.031960 4 C 0.069115 5 C -0.188135 6 C -0.123514 7 H 0.148142 8 H 0.150637 9 H 0.152481 10 H 0.145166 11 S 1.145709 12 O -0.570558 13 O -0.576602 14 C -0.389941 15 H 0.161988 16 H 0.162874 17 C -0.330063 18 H 0.159004 19 H 0.157203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007751 2 C 0.001065 3 C 0.031960 4 C 0.069115 5 C -0.035654 6 C 0.021652 11 S 1.145709 12 O -0.570558 13 O -0.576602 14 C -0.065079 17 C -0.013856 APT charges: 1 1 C -0.155892 2 C -0.149572 3 C 0.031960 4 C 0.069115 5 C -0.188135 6 C -0.123514 7 H 0.148142 8 H 0.150637 9 H 0.152481 10 H 0.145166 11 S 1.145709 12 O -0.570558 13 O -0.576602 14 C -0.389941 15 H 0.161988 16 H 0.162874 17 C -0.330063 18 H 0.159004 19 H 0.157203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007751 2 C 0.001065 3 C 0.031960 4 C 0.069115 5 C -0.035654 6 C 0.021652 11 S 1.145709 12 O -0.570558 13 O -0.576602 14 C -0.065079 17 C -0.013856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1787 Y= 0.1587 Z= -1.4936 Tot= 1.9093 N-N= 3.220097549787D+02 E-N=-5.727554929263D+02 KE=-3.406295830633D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 -13.841 114.521 39.662 -1.433 43.581 This type of calculation cannot be archived. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:51:09 2018.