Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8256. 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 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\che letropic\icr_try.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100000,calcall) pm6 geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8526 -0.72417 0.44629 C -1.80139 -1.41359 -0.0591 C -0.65596 0.73013 -0.6452 C -1.80163 1.41359 -0.05861 C -2.85275 0.72383 0.44651 H -3.71928 -1.23214 0.86809 H -1.78355 -2.50333 -0.05944 H -1.78398 2.50334 -0.05861 H -3.71955 1.23151 0.8684 C 0.48534 1.41348 -0.99032 H 0.60183 2.46572 -0.75735 H 1.17775 1.09281 -1.76292 C 0.48536 -1.41285 -0.99125 H 1.17778 -1.09176 -1.76365 H 0.60212 -2.46511 -0.7586 C -0.65588 -0.72974 -0.64559 S 1.81054 0.00003 0.37049 O 1.42132 -0.00086 1.74019 O 3.1256 0.00017 -0.1802 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 =**** Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852601 -0.724168 0.446290 2 6 0 -1.801392 -1.413586 -0.059100 3 6 0 -0.655961 0.730128 -0.645200 4 6 0 -1.801627 1.413589 -0.058611 5 6 0 -2.852745 0.723828 0.446507 6 1 0 -3.719284 -1.232140 0.868087 7 1 0 -1.783552 -2.503331 -0.059441 8 1 0 -1.783984 2.503338 -0.058612 9 1 0 -3.719548 1.231507 0.868404 10 6 0 0.485337 1.413477 -0.990316 11 1 0 0.601833 2.465718 -0.757346 12 1 0 1.177749 1.092813 -1.762923 13 6 0 0.485357 -1.412852 -0.991252 14 1 0 1.177782 -1.091762 -1.763652 15 1 0 0.602124 -2.465112 -0.758597 16 6 0 -0.655875 -0.729744 -0.645585 17 16 0 1.810535 0.000032 0.370486 18 8 0 1.421324 -0.000864 1.740185 19 8 0 3.125597 0.000168 -0.180197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354901 0.000000 3 C 2.851588 2.500207 0.000000 4 C 2.435052 2.827175 1.457311 0.000000 5 C 1.447996 2.435061 2.453105 1.354903 0.000000 6 H 1.089536 2.137968 3.940112 3.396478 2.180466 7 H 2.136364 1.089891 3.474166 3.916962 3.437108 8 H 3.437101 3.916963 2.181925 1.089892 2.136364 9 H 2.180468 3.396484 3.453685 2.137974 1.089533 10 C 4.216064 3.753475 1.374275 2.469469 3.699036 11 H 4.853579 4.616496 2.146368 2.715111 4.051858 12 H 4.942243 4.249745 2.177920 3.447355 4.611140 13 C 3.699024 2.469439 2.452493 3.753516 4.216097 14 H 4.611177 3.447397 2.816528 4.249803 4.942299 15 H 4.051884 2.715123 3.435869 4.616527 4.853631 16 C 2.453126 1.457331 1.459872 2.500232 2.851627 17 S 4.719645 3.902419 2.765549 3.902561 4.719729 18 O 4.523690 3.952102 3.246463 3.952690 4.523986 19 O 6.054420 5.127240 3.879336 5.127385 6.054504 6 7 8 9 10 6 H 0.000000 7 H 2.494653 0.000000 8 H 4.307894 5.006669 0.000000 9 H 2.463647 4.307899 2.494658 0.000000 10 C 5.303941 4.621230 2.684341 4.600979 0.000000 11 H 5.915086 5.555950 2.486316 4.779192 1.084001 12 H 6.025658 4.960182 3.696771 5.561172 1.085901 13 C 4.600957 2.684281 4.621284 5.303978 2.826329 14 H 5.561206 3.696804 4.960238 6.025706 2.711780 15 H 4.779214 2.486308 5.555986 5.915148 3.887259 16 C 3.453705 2.181933 3.474189 3.940147 2.452468 17 S 5.687245 4.401037 4.401276 5.687378 2.367648 18 O 5.357466 4.446597 4.447550 5.357920 3.214353 19 O 7.033483 5.511972 5.512225 7.033617 3.102371 11 12 13 14 15 11 H 0.000000 12 H 1.796589 0.000000 13 C 3.887362 2.711686 0.000000 14 H 3.741662 2.184575 1.085888 0.000000 15 H 4.930830 3.741503 1.083981 1.796554 0.000000 16 C 3.435884 2.816440 1.374239 2.177941 2.146354 17 S 2.968598 2.479117 2.367840 2.479301 2.968505 18 O 3.604616 3.677937 3.214108 3.677804 3.603820 19 O 3.575112 2.737336 3.102467 2.737448 3.574922 16 17 18 19 16 C 0.000000 17 S 2.765529 0.000000 18 O 3.246216 1.423925 0.000000 19 O 3.879290 1.425707 2.567570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053494 0.7012244 0.6547254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7201581395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400176514552E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.66D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17911 -1.10952 -1.09180 -1.03169 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78217 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125504 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172172 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172149 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125526 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849775 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844519 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412634 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824292 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.412720 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824288 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834102 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.948748 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659405 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643960 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672937 Mulliken charges: 1 1 C -0.125504 2 C -0.172172 3 C 0.051130 4 C -0.172149 5 C -0.125526 6 H 0.150225 7 H 0.155488 8 H 0.155481 9 H 0.150226 10 C -0.412634 11 H 0.165887 12 H 0.175708 13 C -0.412720 14 H 0.175712 15 H 0.165898 16 C 0.051252 17 S 1.340595 18 O -0.643960 19 O -0.672937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024721 2 C -0.016685 3 C 0.051130 4 C -0.016669 5 C 0.024700 10 C -0.071039 13 C -0.071110 16 C 0.051252 17 S 1.340595 18 O -0.643960 19 O -0.672937 APT charges: 1 1 C -0.125504 2 C -0.172172 3 C 0.051130 4 C -0.172149 5 C -0.125526 6 H 0.150225 7 H 0.155488 8 H 0.155481 9 H 0.150226 10 C -0.412634 11 H 0.165887 12 H 0.175708 13 C -0.412720 14 H 0.175712 15 H 0.165898 16 C 0.051252 17 S 1.340595 18 O -0.643960 19 O -0.672937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024721 2 C -0.016685 3 C 0.051130 4 C -0.016669 5 C 0.024700 10 C -0.071039 13 C -0.071110 16 C 0.051252 17 S 1.340595 18 O -0.643960 19 O -0.672937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2207 Y= 0.0022 Z= -1.9527 Tot= 3.7664 N-N= 3.377201581395D+02 E-N=-6.035387855973D+02 KE=-3.434150840590D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.080 0.009 83.338 -27.264 -0.002 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011087 0.000019430 0.000004864 2 6 0.000022636 0.000003300 -0.000021587 3 6 -0.000050456 -0.000042393 0.000013199 4 6 0.000019090 -0.000001612 -0.000013310 5 6 -0.000008922 -0.000020090 0.000004185 6 1 0.000000644 0.000000166 0.000000480 7 1 -0.000000137 0.000000014 0.000000501 8 1 0.000000287 -0.000000520 0.000000186 9 1 0.000000199 -0.000000053 0.000000290 10 6 0.000046703 0.000008091 0.000000938 11 1 -0.000005125 0.000004643 -0.000003167 12 1 -0.000003678 0.000006601 -0.000009100 13 6 0.000089645 -0.000003734 0.000023975 14 1 -0.000008271 -0.000001946 -0.000014655 15 1 -0.000014984 -0.000019209 -0.000013608 16 6 -0.000084283 0.000050119 0.000027079 17 16 -0.000007039 -0.000013301 -0.000015409 18 8 0.000001611 0.000006689 0.000014460 19 8 0.000013167 0.000003804 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089645 RMS 0.000023121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896532 -0.722974 0.425880 2 6 0 -1.843715 -1.412900 -0.080578 3 6 0 -0.701638 0.727331 -0.663417 4 6 0 -1.843948 1.412916 -0.080088 5 6 0 -2.896676 0.722647 0.426097 6 1 0 -3.762367 -1.232540 0.847423 7 1 0 -1.826152 -2.502513 -0.080768 8 1 0 -1.826581 2.502532 -0.079935 9 1 0 -3.762630 1.231921 0.847740 10 6 0 0.454124 1.404785 -0.997803 11 1 0 0.572498 2.455383 -0.757559 12 1 0 1.125959 1.095801 -1.794031 13 6 0 0.454141 -1.404156 -0.998737 14 1 0 1.125996 -1.094733 -1.794757 15 1 0 0.572786 -2.454775 -0.758809 16 6 0 -0.701553 -0.726937 -0.663802 17 16 0 1.758757 0.000037 0.341468 18 8 0 1.378845 -0.000852 1.716003 19 8 0 3.080060 0.000176 -0.198609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356806 0.000000 3 C 2.847370 2.494921 0.000000 4 C 2.434330 2.825816 1.454363 0.000000 5 C 1.445621 2.434339 2.450562 1.356809 0.000000 6 H 1.089507 2.138911 3.935962 3.396917 2.179379 7 H 2.137560 1.089754 3.469280 3.915469 3.435780 8 H 3.435773 3.915470 2.181120 1.089755 2.137560 9 H 2.179382 3.396923 3.450779 2.138917 1.089504 10 C 4.216767 3.749761 1.380776 2.474550 3.704141 11 H 4.851459 4.610857 2.149057 2.717520 4.054452 12 H 4.941294 4.248348 2.180405 3.443618 4.609751 13 C 3.704127 2.474517 2.447754 3.749802 4.216801 14 H 4.609791 3.443664 2.817817 4.248407 4.941351 15 H 4.054478 2.717531 3.429148 4.610889 4.851513 16 C 2.450583 1.454382 1.454269 2.494947 2.847409 17 S 4.711856 3.892598 2.755412 3.892739 4.711940 18 O 4.523796 3.950504 3.243502 3.951085 4.524090 19 O 6.052487 5.123893 3.878923 5.124035 6.052569 6 7 8 9 10 6 H 0.000000 7 H 2.494653 0.000000 8 H 4.307903 5.005045 0.000000 9 H 2.464461 4.307907 2.494659 0.000000 10 C 5.304633 4.616014 2.692423 4.606183 0.000000 11 H 5.913357 5.549081 2.493386 4.781963 1.084199 12 H 6.024465 4.959646 3.692493 5.558397 1.086652 13 C 4.606158 2.692358 4.616070 5.304671 2.808940 14 H 5.558435 3.692531 4.959702 6.024514 2.708161 15 H 4.781986 2.493376 5.549119 5.913422 3.868772 16 C 3.450799 2.181128 3.469303 3.935998 2.447730 17 S 5.679617 4.392336 4.392574 5.679750 2.338595 18 O 5.357569 4.445077 4.446019 5.358020 3.193066 19 O 7.030831 5.508926 5.509174 7.030964 3.083371 11 12 13 14 15 11 H 0.000000 12 H 1.796958 0.000000 13 C 3.868878 2.708064 0.000000 14 H 3.739715 2.190534 1.086637 0.000000 15 H 4.910158 3.739555 1.084178 1.796926 0.000000 16 C 3.429163 2.817728 1.380737 2.180428 2.149044 17 S 2.940033 2.482234 2.338788 2.482412 2.939938 18 O 3.577960 3.686047 3.192829 3.685912 3.577173 19 O 3.553637 2.750323 3.083473 2.750433 3.553453 16 17 18 19 16 C 0.000000 17 S 2.755392 0.000000 18 O 3.243260 1.426072 0.000000 19 O 3.878878 1.427419 2.561225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208095 0.7030778 0.6561785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0110904401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.082115 0.000011 -0.037854 Rot= 1.000000 0.000000 -0.000001 0.000000 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) = 0.369416813118E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242837 0.000547805 0.000002149 2 6 0.000546366 0.000143246 -0.000516130 3 6 -0.001100582 -0.001016821 0.000652535 4 6 0.000543251 -0.000141354 -0.000507518 5 6 -0.000240493 -0.000548419 0.000001287 6 1 0.000015647 -0.000004476 -0.000003975 7 1 0.000018104 0.000016703 -0.000015088 8 1 0.000018591 -0.000017203 -0.000015334 9 1 0.000015217 0.000004609 -0.000004167 10 6 0.003607902 -0.002001400 0.002780745 11 1 0.000216460 -0.000198444 0.000291672 12 1 -0.000367819 0.000219335 -0.000137343 13 6 0.003650241 0.002004038 0.002804380 14 1 -0.000372292 -0.000214626 -0.000143027 15 1 0.000206553 0.000183718 0.000281277 16 6 -0.001134677 0.001023871 0.000666763 17 16 -0.005043588 -0.000013581 -0.005421238 18 8 0.000318663 0.000008612 -0.001225979 19 8 -0.000654707 0.000004387 0.000508990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005421238 RMS 0.001421291 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 = 0.000004882 at pt 43 Maximum DWI gradient std dev = 0.055131754 at pt 41 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.24429 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897165 -0.721340 0.425717 2 6 0 -1.842254 -1.412134 -0.082320 3 6 0 -0.704649 0.723978 -0.661159 4 6 0 -1.842475 1.412149 -0.081809 5 6 0 -2.897302 0.721010 0.425936 6 1 0 -3.761701 -1.232993 0.847276 7 1 0 -1.825186 -2.501581 -0.081732 8 1 0 -1.825597 2.501598 -0.080876 9 1 0 -3.761962 1.232373 0.847590 10 6 0 0.467251 1.395950 -0.985630 11 1 0 0.584231 2.445863 -0.741030 12 1 0 1.115037 1.101350 -1.807244 13 6 0 0.467317 -1.395301 -0.986504 14 1 0 1.115035 -1.100183 -1.807979 15 1 0 0.584406 -2.445334 -0.742490 16 6 0 -0.704579 -0.723583 -0.661525 17 16 0 1.750830 0.000008 0.332945 18 8 0 1.379898 -0.000822 1.712282 19 8 0 3.078094 0.000191 -0.196990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359462 0.000000 3 C 2.842072 2.488408 0.000000 4 C 2.433461 2.824284 1.450474 0.000000 5 C 1.442350 2.433466 2.447348 1.359462 0.000000 6 H 1.089460 2.140215 3.930736 3.397559 2.177807 7 H 2.139136 1.089581 3.463462 3.913768 3.433985 8 H 3.433981 3.913768 2.180181 1.089580 2.139136 9 H 2.177807 3.397563 3.447021 2.140217 1.089459 10 C 4.218308 3.746348 1.389308 2.480321 3.710564 11 H 4.848979 4.604983 2.152319 2.718830 4.056846 12 H 4.940251 4.247180 2.183386 3.438110 4.607669 13 C 3.710570 2.480312 2.443501 3.746383 4.218343 14 H 4.607675 3.438134 2.820284 4.247157 4.940239 15 H 4.056871 2.718824 3.422399 4.605044 4.849046 16 C 2.447353 1.450478 1.447561 2.488419 2.842086 17 S 4.704552 3.882890 2.746225 3.883041 4.704638 18 O 4.524121 3.949008 3.240971 3.949549 4.524397 19 O 6.050792 5.120315 3.879234 5.120438 6.050865 6 7 8 9 10 6 H 0.000000 7 H 2.494486 0.000000 8 H 4.307799 5.003179 0.000000 9 H 2.465366 4.307801 2.494492 0.000000 10 C 5.306122 4.611187 2.701517 4.612342 0.000000 11 H 5.911330 5.542307 2.499236 4.783896 1.084357 12 H 6.023140 4.960183 3.686241 5.554316 1.086952 13 C 4.612341 2.701488 4.611230 5.306163 2.791251 14 H 5.554329 3.686291 4.960144 6.023118 2.706762 15 H 4.783908 2.499180 5.542381 5.911413 3.850754 16 C 3.447024 2.180183 3.463470 3.930748 2.443491 17 S 5.672109 4.383810 4.384066 5.672253 2.309734 18 O 5.357474 4.443518 4.444404 5.357909 3.172164 19 O 7.028088 5.505842 5.506061 7.028213 3.063755 11 12 13 14 15 11 H 0.000000 12 H 1.796185 0.000000 13 C 3.850774 2.706736 0.000000 14 H 3.740932 2.201533 1.086947 0.000000 15 H 4.891197 3.740888 1.084354 1.796181 0.000000 16 C 3.422387 2.820293 1.389300 2.183386 2.152317 17 S 2.914890 2.489497 2.309813 2.489621 2.914928 18 O 3.555010 3.697566 3.171879 3.697429 3.554483 19 O 3.535059 2.767501 3.063802 2.767617 3.535058 16 17 18 19 16 C 0.000000 17 S 2.746195 0.000000 18 O 3.240739 1.428342 0.000000 19 O 3.879208 1.429147 2.555227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360703 0.7047716 0.6575836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2839490682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000050 0.000000 0.000039 Rot= 1.000000 -0.000001 -0.000019 0.000000 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) = 0.262096687510E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.89D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.46D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.42D-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 -0.000491461 0.001138731 -0.000035698 2 6 0.001061558 0.000388427 -0.001131900 3 6 -0.002128084 -0.001990236 0.001458032 4 6 0.001063670 -0.000388172 -0.001128519 5 6 -0.000490129 -0.001139071 -0.000035009 6 1 0.000036152 -0.000017716 -0.000003901 7 1 0.000045833 0.000043041 -0.000039909 8 1 0.000046165 -0.000043045 -0.000039314 9 1 0.000036266 0.000017739 -0.000003731 10 6 0.008049680 -0.004995615 0.006736724 11 1 0.000539023 -0.000456206 0.000729198 12 1 -0.000719729 0.000395809 -0.000450197 13 6 0.008054910 0.004996274 0.006743619 14 1 -0.000720200 -0.000394866 -0.000449810 15 1 0.000538962 0.000455106 0.000728826 16 6 -0.002129497 0.001990345 0.001460697 17 16 -0.011980670 -0.000013644 -0.012846518 18 8 0.000761460 0.000009444 -0.002881611 19 8 -0.001573908 0.000003654 0.001189021 ------------------------------------------------------------------- Cartesian Forces: Max 0.012846518 RMS 0.003311512 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 = 0.000005664 at pt 69 Maximum DWI gradient std dev = 0.025002823 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.48856 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897931 -0.719458 0.425612 2 6 0 -1.840611 -1.411401 -0.084231 3 6 0 -0.708062 0.720615 -0.658664 4 6 0 -1.840830 1.411417 -0.083715 5 6 0 -2.898066 0.719127 0.425832 6 1 0 -3.760947 -1.233459 0.847285 7 1 0 -1.824247 -2.500671 -0.082521 8 1 0 -1.824653 2.500688 -0.081654 9 1 0 -3.761205 1.232839 0.847602 10 6 0 0.480797 1.387181 -0.973672 11 1 0 0.595109 2.436831 -0.725964 12 1 0 1.102932 1.108149 -1.820525 13 6 0 0.480868 -1.386533 -0.974535 14 1 0 1.102927 -1.106963 -1.821259 15 1 0 0.595285 -2.436311 -0.727429 16 6 0 -0.707993 -0.720221 -0.659026 17 16 0 1.743069 0.000001 0.324620 18 8 0 1.380864 -0.000812 1.708604 19 8 0 3.076058 0.000194 -0.195476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362590 0.000000 3 C 2.836370 2.481559 0.000000 4 C 2.432593 2.822819 1.446007 0.000000 5 C 1.438585 2.432597 2.443819 1.362591 0.000000 6 H 1.089404 2.141746 3.925098 3.398379 2.175955 7 H 2.140962 1.089393 3.457527 3.912123 3.431998 8 H 3.431994 3.912123 2.179076 1.089393 2.140962 9 H 2.175955 3.398383 3.442803 2.141748 1.089403 10 C 4.220395 3.743275 1.398902 2.486476 3.717745 11 H 4.846609 4.599287 2.155964 2.719881 4.059484 12 H 4.938845 4.245856 2.186276 3.431357 4.604937 13 C 3.717753 2.486468 2.439960 3.743309 4.220430 14 H 4.604939 3.431380 2.823359 4.245822 4.938823 15 H 4.059513 2.719877 3.416083 4.599351 4.846680 16 C 2.443823 1.446009 1.440836 2.481568 2.836381 17 S 4.697521 3.873238 2.737549 3.873391 4.697608 18 O 4.524446 3.947394 3.238522 3.947924 4.524717 19 O 6.049149 5.116504 3.879834 5.116622 6.049219 6 7 8 9 10 6 H 0.000000 7 H 2.494228 0.000000 8 H 4.307670 5.001359 0.000000 9 H 2.466299 4.307672 2.494232 0.000000 10 C 5.308110 4.606818 2.711215 4.619031 0.000000 11 H 5.909430 5.535903 2.504887 4.785727 1.084523 12 H 6.021433 4.961110 3.678802 5.549259 1.087231 13 C 4.619032 2.711189 4.606858 5.308152 2.773714 14 H 5.549270 3.678855 4.961058 6.021402 2.706697 15 H 4.785743 2.504832 5.535980 5.909517 3.833123 16 C 3.442806 2.179078 3.457534 3.925108 2.439953 17 S 5.664697 4.375484 4.375743 5.664842 2.281044 18 O 5.357192 4.441864 4.442731 5.357620 3.151389 19 O 7.025232 5.502733 5.502943 7.025354 3.043797 11 12 13 14 15 11 H 0.000000 12 H 1.794810 0.000000 13 C 3.833138 2.706677 0.000000 14 H 3.743798 2.215113 1.087225 0.000000 15 H 4.873142 3.743763 1.084521 1.794806 0.000000 16 C 3.416070 2.823379 1.398896 2.186273 2.155963 17 S 2.891311 2.497882 2.281102 2.497988 2.891336 18 O 3.533643 3.709689 3.151103 3.709549 3.533135 19 O 3.517630 2.785960 3.043839 2.786075 3.517636 16 17 18 19 16 C 0.000000 17 S 2.737514 0.000000 18 O 3.238294 1.430597 0.000000 19 O 3.879809 1.430860 2.549354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511932 0.7064025 0.6589470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5481287995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 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) = 0.583997751164E-03 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 -0.000849964 0.001964188 -0.000063444 2 6 0.001731993 0.000674730 -0.001976633 3 6 -0.003451216 -0.003039545 0.002549573 4 6 0.001734177 -0.000673870 -0.001973397 5 6 -0.000848532 -0.001964509 -0.000062811 6 1 0.000066671 -0.000036322 0.000007076 7 1 0.000077583 0.000073525 -0.000058204 8 1 0.000077940 -0.000073503 -0.000057517 9 1 0.000066829 0.000036346 0.000007346 10 6 0.013448298 -0.008568540 0.011387606 11 1 0.000862497 -0.000738819 0.001169147 12 1 -0.001158858 0.000667698 -0.000862608 13 6 0.013451355 0.008566412 0.011395603 14 1 -0.001158816 -0.000666766 -0.000862698 15 1 0.000862689 0.000738295 0.001169289 16 6 -0.003451829 0.003038351 0.002552265 17 16 -0.019925950 -0.000012833 -0.021388479 18 8 0.001192108 0.000011405 -0.004822432 19 8 -0.002726977 0.000003758 0.001890319 ------------------------------------------------------------------- Cartesian Forces: Max 0.021388479 RMS 0.005537669 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 = 0.000003296 at pt 70 Maximum DWI gradient std dev = 0.010925995 at pt 15 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.73287 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898802 -0.717416 0.425533 2 6 0 -1.838868 -1.410704 -0.086290 3 6 0 -0.711601 0.717511 -0.655969 4 6 0 -1.839084 1.410721 -0.085771 5 6 0 -2.898936 0.717085 0.425753 6 1 0 -3.760110 -1.233957 0.847441 7 1 0 -1.823348 -2.499796 -0.083173 8 1 0 -1.823750 2.499813 -0.082299 9 1 0 -3.760366 1.233337 0.847761 10 6 0 0.494557 1.378372 -0.961812 11 1 0 0.605437 2.428081 -0.711867 12 1 0 1.090113 1.115883 -1.833244 13 6 0 0.494631 -1.377726 -0.962667 14 1 0 1.090108 -1.114686 -1.833980 15 1 0 0.605615 -2.427566 -0.713329 16 6 0 -0.711532 -0.717118 -0.656329 17 16 0 1.735415 -0.000003 0.316395 18 8 0 1.381741 -0.000804 1.704879 19 8 0 3.073922 0.000197 -0.194064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366043 0.000000 3 C 2.830638 2.474786 0.000000 4 C 2.431748 2.821425 1.441140 0.000000 5 C 1.434500 2.431752 2.440196 1.366043 0.000000 6 H 1.089345 2.143423 3.919423 3.399344 2.173937 7 H 2.142956 1.089207 3.451831 3.910549 3.429900 8 H 3.429897 3.910549 2.177746 1.089206 2.142957 9 H 2.173938 3.399347 3.438350 2.143425 1.089344 10 C 4.222788 3.740368 1.408934 2.492865 3.725377 11 H 4.844328 4.593717 2.159574 2.720790 4.062304 12 H 4.937054 4.244340 2.188800 3.423563 4.601588 13 C 3.725385 2.492858 2.437022 3.740402 4.222823 14 H 4.601590 3.423587 2.826802 4.244300 4.937028 15 H 4.062334 2.720787 3.410258 4.593782 4.844400 16 C 2.440200 1.441143 1.434628 2.474794 2.830649 17 S 4.690689 3.863642 2.729140 3.863797 4.690776 18 O 4.524744 3.945684 3.235994 3.946206 4.525010 19 O 6.047504 5.112510 3.880474 5.112626 6.047573 6 7 8 9 10 6 H 0.000000 7 H 2.493880 0.000000 8 H 4.307545 4.999609 0.000000 9 H 2.467294 4.307547 2.493884 0.000000 10 C 5.310353 4.602703 2.721346 4.626009 0.000000 11 H 5.907618 5.529757 2.510468 4.787493 1.084738 12 H 6.019342 4.962272 3.670377 5.543350 1.087649 13 C 4.626011 2.721319 4.602744 5.310396 2.756098 14 H 5.543361 3.670434 4.962213 6.019306 2.707525 15 H 4.787511 2.510413 5.529836 5.907708 3.815657 16 C 3.438353 2.177747 3.451838 3.919432 2.437016 17 S 5.657335 4.367312 4.367573 5.657481 2.252434 18 O 5.356724 4.440122 4.440975 5.357147 3.130569 19 O 7.022240 5.499592 5.499797 7.022360 3.023562 11 12 13 14 15 11 H 0.000000 12 H 1.792836 0.000000 13 C 3.815671 2.707506 0.000000 14 H 3.747698 2.230569 1.087644 0.000000 15 H 4.855647 3.747664 1.084736 1.792832 0.000000 16 C 3.410244 2.826826 1.408927 2.188797 2.159574 17 S 2.868757 2.506505 2.252480 2.506601 2.868770 18 O 3.513230 3.721606 3.130285 3.721465 3.512731 19 O 3.500880 2.804848 3.023601 2.804961 3.500887 16 17 18 19 16 C 0.000000 17 S 2.729102 0.000000 18 O 3.235769 1.432820 0.000000 19 O 3.880450 1.432540 2.543514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663183 0.7080063 0.6602818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8098846476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 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) = -0.250178156483E-02 A.U. after 15 cycles NFock= 14 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=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=4.46D-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 -0.001257225 0.002839667 -0.000105126 2 6 0.002411128 0.000911134 -0.002898242 3 6 -0.004668317 -0.003729148 0.003783587 4 6 0.002413496 -0.000909762 -0.002895041 5 6 -0.001255564 -0.002839981 -0.000104709 6 1 0.000101137 -0.000058550 0.000024862 7 1 0.000104195 0.000099132 -0.000069268 8 1 0.000104605 -0.000099102 -0.000068506 9 1 0.000101320 0.000058582 0.000025208 10 6 0.018905077 -0.012236416 0.016097697 11 1 0.001178341 -0.001015318 0.001582264 12 1 -0.001605636 0.000979940 -0.001206078 13 6 0.018907797 0.012231773 0.016107170 14 1 -0.001605594 -0.000978889 -0.001206357 15 1 0.001178517 0.001014594 0.001582588 16 6 -0.004669008 0.003727118 0.003786650 17 16 -0.027807369 -0.000012225 -0.029973600 18 8 0.001513841 0.000013505 -0.006956477 19 8 -0.004050742 0.000003946 0.002493379 ------------------------------------------------------------------- Cartesian Forces: Max 0.029973600 RMS 0.007776648 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 = 0.000003017 at pt 13 Maximum DWI gradient std dev = 0.007472244 at pt 12 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.97719 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899735 -0.715318 0.425441 2 6 0 -1.837113 -1.410061 -0.088443 3 6 0 -0.714980 0.714880 -0.653113 4 6 0 -1.837328 1.410078 -0.087922 5 6 0 -2.899867 0.714987 0.425662 6 1 0 -3.759211 -1.234498 0.847701 7 1 0 -1.822510 -2.498983 -0.083725 8 1 0 -1.822909 2.499001 -0.082845 9 1 0 -3.759467 1.233879 0.848024 10 6 0 0.508352 1.369422 -0.949913 11 1 0 0.615625 2.419394 -0.698192 12 1 0 1.077071 1.124202 -1.844776 13 6 0 0.508427 -1.368780 -0.950762 14 1 0 1.077067 -1.122995 -1.845514 15 1 0 0.615804 -2.418886 -0.699652 16 6 0 -0.714912 -0.714488 -0.653471 17 16 0 1.727802 -0.000006 0.308168 18 8 0 1.382521 -0.000797 1.700993 19 8 0 3.071637 0.000199 -0.192743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369638 0.000000 3 C 2.825225 2.468483 0.000000 4 C 2.430958 2.820139 1.436108 0.000000 5 C 1.430305 2.430962 2.436695 1.369638 0.000000 6 H 1.089290 2.145146 3.914060 3.400414 2.171885 7 H 2.145023 1.089031 3.446700 3.909092 3.427795 8 H 3.427792 3.909092 2.176189 1.089030 2.145024 9 H 2.171885 3.400416 3.433900 2.145148 1.089289 10 C 4.225257 3.737494 1.418823 2.499379 3.733155 11 H 4.842182 4.588294 2.162848 2.721787 4.065309 12 H 4.934845 4.242600 2.190674 3.414965 4.597649 13 C 3.733164 2.499371 2.434535 3.737528 4.225293 14 H 4.597650 3.414989 2.830377 4.242557 4.934817 15 H 4.065340 2.721784 3.404944 4.588359 4.842255 16 C 2.436698 1.436110 1.429369 2.468491 2.825235 17 S 4.683964 3.854111 2.720718 3.854267 4.684051 18 O 4.524962 3.943875 3.233190 3.944390 4.525225 19 O 6.045774 5.108379 3.880873 5.108491 6.045842 6 7 8 9 10 6 H 0.000000 7 H 2.493450 0.000000 8 H 4.307459 4.997985 0.000000 9 H 2.468378 4.307461 2.493453 0.000000 10 C 5.312619 4.598669 2.731763 4.633058 0.000000 11 H 5.905922 5.523813 2.516234 4.789327 1.085040 12 H 6.016854 4.963500 3.661196 5.536723 1.088280 13 C 4.633060 2.731736 4.598711 5.312663 2.738202 14 H 5.536735 3.661255 4.963438 6.016815 2.708815 15 H 4.789346 2.516179 5.523892 5.906013 3.798086 16 C 3.433902 2.176190 3.446706 3.914069 2.434530 17 S 5.649989 4.359264 4.359527 5.650135 2.223771 18 O 5.356075 4.438285 4.439127 5.356493 3.109497 19 O 7.019080 5.496405 5.496605 7.019198 3.003083 11 12 13 14 15 11 H 0.000000 12 H 1.790282 0.000000 13 C 3.798098 2.708796 0.000000 14 H 3.752039 2.247196 1.088275 0.000000 15 H 4.838280 3.752006 1.085038 1.790279 0.000000 16 C 3.404930 2.830405 1.418816 2.190670 2.162848 17 S 2.846611 2.514450 2.223807 2.514539 2.846615 18 O 3.493070 3.732478 3.109215 3.732337 3.492578 19 O 3.484247 2.823276 3.003121 2.823388 3.484256 16 17 18 19 16 C 0.000000 17 S 2.720677 0.000000 18 O 3.232968 1.434984 0.000000 19 O 3.880851 1.434156 2.537587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0816010 0.7096246 0.6616041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0759294085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 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) = -0.656115661161E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.75D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-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 -0.001620296 0.003535901 -0.000191880 2 6 0.002924314 0.001035591 -0.003713265 3 6 -0.005345096 -0.003809729 0.004963687 4 6 0.002926863 -0.001033805 -0.003710088 5 6 -0.001618416 -0.003536191 -0.000191654 6 1 0.000132667 -0.000081351 0.000043294 7 1 0.000118779 0.000112843 -0.000074855 8 1 0.000119240 -0.000112805 -0.000074026 9 1 0.000132880 0.000081391 0.000043701 10 6 0.023467175 -0.015546130 0.020291765 11 1 0.001473436 -0.001262760 0.001950222 12 1 -0.001954284 0.001258097 -0.001365462 13 6 0.023469744 0.015539231 0.020302695 14 1 -0.001954252 -0.001256996 -0.001365894 15 1 0.001473564 0.001261819 0.001950647 16 6 -0.005345833 0.003806953 0.004966869 17 16 -0.034634074 -0.000011615 -0.037607464 18 8 0.001661602 0.000015456 -0.009133104 19 8 -0.005428012 0.000004100 0.002914813 ------------------------------------------------------------------- Cartesian Forces: Max 0.037607464 RMS 0.009723370 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 = 0.000005128 at pt 27 Maximum DWI gradient std dev = 0.005907386 at pt 24 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.22152 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900692 -0.713255 0.425303 2 6 0 -1.835419 -1.409490 -0.090640 3 6 0 -0.717997 0.712809 -0.650120 4 6 0 -1.835633 1.409509 -0.090117 5 6 0 -2.900824 0.712923 0.425524 6 1 0 -3.758275 -1.235089 0.848026 7 1 0 -1.821755 -2.498258 -0.084216 8 1 0 -1.822151 2.498276 -0.083330 9 1 0 -3.758529 1.234469 0.848352 10 6 0 0.522042 1.360283 -0.937884 11 1 0 0.625971 2.410624 -0.684534 12 1 0 1.064258 1.132801 -1.854659 13 6 0 0.522118 -1.359646 -0.938727 14 1 0 1.064254 -1.131586 -1.855400 15 1 0 0.626151 -2.410123 -0.685990 16 6 0 -0.717929 -0.712419 -0.650476 17 16 0 1.720183 -0.000008 0.299863 18 8 0 1.383197 -0.000790 1.696858 19 8 0 3.069165 0.000200 -0.191508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373226 0.000000 3 C 2.820346 2.462886 0.000000 4 C 2.430254 2.819000 1.431121 0.000000 5 C 1.426178 2.430258 2.433464 1.373226 0.000000 6 H 1.089245 2.146832 3.909225 3.401553 2.169904 7 H 2.147080 1.088872 3.442307 3.907796 3.425771 8 H 3.425768 3.907796 2.174466 1.088871 2.147080 9 H 2.169904 3.401556 3.429634 2.146833 1.089244 10 C 4.227641 3.734580 1.428190 2.505945 3.740851 11 H 4.840218 4.583059 2.165643 2.723060 4.068501 12 H 4.932239 4.240653 2.191743 3.405810 4.593191 13 C 3.740860 2.505937 2.432333 3.734615 4.227677 14 H 4.593191 3.405835 2.833886 4.240605 4.932207 15 H 4.068533 2.723056 3.400106 4.583125 4.840293 16 C 2.433466 1.431122 1.425228 2.462893 2.820356 17 S 4.677280 3.844664 2.712065 3.844822 4.677368 18 O 4.525060 3.941964 3.229945 3.942473 4.525319 19 O 6.043895 5.104150 3.880815 5.104260 6.043961 6 7 8 9 10 6 H 0.000000 7 H 2.492947 0.000000 8 H 4.307437 4.996534 0.000000 9 H 2.469558 4.307439 2.492950 0.000000 10 C 5.314748 4.594613 2.742358 4.640017 0.000000 11 H 5.904369 5.518049 2.522385 4.791338 1.085451 12 H 6.014003 4.964688 3.651504 5.529546 1.089138 13 C 4.640018 2.742329 4.594655 5.314793 2.719929 14 H 5.529558 3.651566 4.964621 6.013961 2.710211 15 H 4.791358 2.522329 5.518130 5.904463 3.780245 16 C 3.429635 2.174466 3.442313 3.909234 2.432329 17 S 5.642643 4.351332 4.351596 5.642789 2.194984 18 O 5.355254 4.436360 4.437190 5.355668 3.088038 19 O 7.015733 5.493169 5.493364 7.015849 2.982405 11 12 13 14 15 11 H 0.000000 12 H 1.787210 0.000000 13 C 3.780256 2.710191 0.000000 14 H 3.756364 2.264387 1.089134 0.000000 15 H 4.820747 3.756332 1.085449 1.787207 0.000000 16 C 3.400092 2.833916 1.428184 2.191739 2.165643 17 S 2.824444 2.521003 2.195012 2.521085 2.824440 18 O 3.472656 3.741661 3.087759 3.741519 3.472171 19 O 3.467335 2.840512 2.982443 2.840624 3.467346 16 17 18 19 16 C 0.000000 17 S 2.712022 0.000000 18 O 3.229725 1.437066 0.000000 19 O 3.880793 1.435687 2.531485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971597 0.7112874 0.6629252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3511402741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 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) = -0.114073215352E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.90D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-09 Max=2.47D-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 -0.001881060 0.003935177 -0.000338355 2 6 0.003190851 0.001030316 -0.004313871 3 6 -0.005337425 -0.003359391 0.005974968 4 6 0.003193553 -0.001028262 -0.004310719 5 6 -0.001879004 -0.003935409 -0.000338223 6 1 0.000156534 -0.000101885 0.000057213 7 1 0.000119498 0.000112989 -0.000078232 8 1 0.000120002 -0.000112946 -0.000077348 9 1 0.000156778 0.000101930 0.000057672 10 6 0.026684095 -0.018227945 0.023675802 11 1 0.001735679 -0.001468173 0.002265319 12 1 -0.002148387 0.001458665 -0.001317990 13 6 0.026686556 0.018219110 0.023687936 14 1 -0.002148350 -0.001457610 -0.001318531 15 1 0.001735751 0.001467031 0.002265800 16 6 -0.005338118 0.003356022 0.005977957 17 16 -0.039920466 -0.000010926 -0.043779060 18 8 0.001623368 0.000017122 -0.011221260 19 8 -0.006749855 0.000004183 0.003130924 ------------------------------------------------------------------- Cartesian Forces: Max 0.043779060 RMS 0.011231898 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004689465 at pt 24 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46585 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901650 -0.711288 0.425095 2 6 0 -1.833831 -1.409011 -0.092842 3 6 0 -0.720534 0.711280 -0.646997 4 6 0 -1.834043 1.409031 -0.092318 5 6 0 -2.901780 0.710956 0.425316 6 1 0 -3.757325 -1.235723 0.848377 7 1 0 -1.821106 -2.497639 -0.084677 8 1 0 -1.821498 2.497658 -0.083786 9 1 0 -3.757577 1.235104 0.848706 10 6 0 0.535530 1.350961 -0.925682 11 1 0 0.636637 2.401703 -0.670638 12 1 0 1.052044 1.141456 -1.862617 13 6 0 0.535608 -1.350328 -0.926518 14 1 0 1.052040 -1.140235 -1.863361 15 1 0 0.636818 -2.401209 -0.672091 16 6 0 -0.720467 -0.710892 -0.647352 17 16 0 1.712543 -0.000010 0.291442 18 8 0 1.383757 -0.000783 1.692422 19 8 0 3.066490 0.000202 -0.190358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376704 0.000000 3 C 2.816087 2.458079 0.000000 4 C 2.429661 2.818042 1.426333 0.000000 5 C 1.422244 2.429663 2.430574 1.376704 0.000000 6 H 1.089211 2.148430 3.905005 3.402740 2.168063 7 H 2.149068 1.088733 3.438695 3.906699 3.423892 8 H 3.423889 3.906699 2.172665 1.088733 2.149068 9 H 2.168063 3.402742 3.425660 2.148432 1.089210 10 C 4.229854 3.731613 1.436855 2.512517 3.748319 11 H 4.838473 4.578057 2.167949 2.724723 4.071871 12 H 4.929298 4.238545 2.191989 3.396330 4.588321 13 C 3.748329 2.512508 2.430278 3.731648 4.229891 14 H 4.588321 3.396356 2.837194 4.238494 4.929265 15 H 4.071904 2.724719 3.395677 4.578124 4.838548 16 C 2.430576 1.426334 1.422172 2.458086 2.816096 17 S 4.670605 3.835326 2.703048 3.835484 4.670693 18 O 4.525002 3.939942 3.226137 3.940445 4.525258 19 O 6.041828 5.099856 3.880168 5.099964 6.041893 6 7 8 9 10 6 H 0.000000 7 H 2.492382 0.000000 8 H 4.307491 4.995297 0.000000 9 H 2.470826 4.307493 2.492385 0.000000 10 C 5.316654 4.590505 2.753049 4.646788 0.000000 11 H 5.902980 5.512477 2.529038 4.793587 1.085970 12 H 6.010865 4.965791 3.641533 5.522001 1.090196 13 C 4.646790 2.753020 4.590548 5.316701 2.701289 14 H 5.522014 3.641597 4.965720 6.010820 2.711473 15 H 4.793607 2.528980 5.512560 5.903075 3.762093 16 C 3.425662 2.172665 3.438701 3.905013 2.430274 17 S 5.635301 4.343534 4.343799 5.635447 2.166073 18 O 5.354270 4.434356 4.435176 5.354679 3.066132 19 O 7.012198 5.489897 5.490088 7.012312 2.961589 11 12 13 14 15 11 H 0.000000 12 H 1.783704 0.000000 13 C 3.762103 2.711453 0.000000 14 H 3.760383 2.281692 1.090191 0.000000 15 H 4.802913 3.760351 1.085969 1.783701 0.000000 16 C 3.395663 2.837228 1.436849 2.191985 2.167950 17 S 2.802035 2.525702 2.166093 2.525777 2.802024 18 O 3.451692 3.748739 3.065856 3.748597 3.451215 19 O 3.449936 2.856029 2.961625 2.856141 3.449949 16 17 18 19 16 C 0.000000 17 S 2.703003 0.000000 18 O 3.225919 1.439043 0.000000 19 O 3.880147 1.437116 2.525163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130627 0.7130124 0.6642508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6383016194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 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) = -0.168215386361E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.99D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002027015 0.004040402 -0.000541544 2 6 0.003229285 0.000912402 -0.004680778 3 6 -0.004755322 -0.002619155 0.006796466 4 6 0.003232093 -0.000910223 -0.004677622 5 6 -0.002024832 -0.004040540 -0.000541403 6 1 0.000171247 -0.000118135 0.000063671 7 1 0.000108453 0.000101785 -0.000082362 8 1 0.000108994 -0.000101744 -0.000081442 9 1 0.000171515 0.000118189 0.000064170 10 6 0.028562399 -0.020179938 0.026197266 11 1 0.001955232 -0.001624783 0.002526310 12 1 -0.002183980 0.001574083 -0.001106853 13 6 0.028564758 0.020169469 0.026210220 14 1 -0.002183914 -0.001573140 -0.001107461 15 1 0.001955254 0.001623462 0.002526823 16 6 -0.004755938 0.002615354 0.006799085 17 16 -0.043606120 -0.000010141 -0.048384962 18 8 0.001417281 0.000018465 -0.013130528 19 8 -0.007939389 0.000004189 0.003150945 ------------------------------------------------------------------- Cartesian Forces: Max 0.048384962 RMS 0.012291028 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 = 0.000004983 at pt 29 Maximum DWI gradient std dev = 0.003786226 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71017 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902588 -0.709456 0.424796 2 6 0 -1.832368 -1.408635 -0.095024 3 6 0 -0.722542 0.710226 -0.643739 4 6 0 -1.832579 1.408656 -0.094498 5 6 0 -2.902718 0.709124 0.425017 6 1 0 -3.756379 -1.236390 0.848718 7 1 0 -1.820576 -2.497140 -0.085140 8 1 0 -1.820966 2.497159 -0.084244 9 1 0 -3.756630 1.235772 0.849049 10 6 0 0.548753 1.341496 -0.913289 11 1 0 0.647691 2.392622 -0.656348 12 1 0 1.040719 1.150020 -1.868530 13 6 0 0.548832 -1.340868 -0.914120 14 1 0 1.040716 -1.148794 -1.869278 15 1 0 0.647872 -2.392135 -0.657798 16 6 0 -0.722475 -0.709840 -0.644092 17 16 0 1.704882 -0.000012 0.282891 18 8 0 1.384187 -0.000777 1.687650 19 8 0 3.063605 0.000203 -0.189305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380013 0.000000 3 C 2.812448 2.454053 0.000000 4 C 2.429194 2.817291 1.421848 0.000000 5 C 1.418580 2.429196 2.428046 1.380013 0.000000 6 H 1.089187 2.149915 3.901399 3.403958 2.166400 7 H 2.150954 1.088614 3.435828 3.905826 3.422196 8 H 3.422193 3.905825 2.170875 1.088613 2.150954 9 H 2.166400 3.403960 3.422032 2.149917 1.089186 10 C 4.231859 3.728608 1.444766 2.519061 3.755477 11 H 4.836966 4.573328 2.169828 2.726830 4.075404 12 H 4.926121 4.236351 2.191489 3.386728 4.583169 13 C 3.755487 2.519052 2.428268 3.728643 4.231897 14 H 4.583169 3.386754 2.840243 4.236297 4.926085 15 H 4.075437 2.726825 3.391589 4.573396 4.837043 16 C 2.428048 1.421848 1.420066 2.454059 2.812456 17 S 4.663929 3.826117 2.693598 3.826277 4.664016 18 O 4.524761 3.937793 3.221677 3.938290 4.525014 19 O 6.039553 5.095514 3.878859 5.095620 6.039616 6 7 8 9 10 6 H 0.000000 7 H 2.491769 0.000000 8 H 4.307625 4.994299 0.000000 9 H 2.472162 4.307627 2.491772 0.000000 10 C 5.318301 4.586358 2.763773 4.653314 0.000000 11 H 5.901761 5.507122 2.536237 4.796099 1.086588 12 H 6.007541 4.966817 3.631487 5.514268 1.091411 13 C 4.653316 2.763741 4.586403 5.318349 2.682365 14 H 5.514281 3.631553 4.966743 6.007494 2.712469 15 H 4.796120 2.536178 5.507206 5.901859 3.743675 16 C 3.422033 2.170875 3.435834 3.901406 2.428264 17 S 5.627980 4.335891 4.336156 5.628126 2.137084 18 O 5.353126 4.432281 4.433090 5.353531 3.043769 19 O 7.008483 5.486602 5.486789 7.008595 2.940697 11 12 13 14 15 11 H 0.000000 12 H 1.779864 0.000000 13 C 3.743684 2.712449 0.000000 14 H 3.763947 2.298814 1.091407 0.000000 15 H 4.784758 3.763916 1.086587 1.779861 0.000000 16 C 3.391574 2.840278 1.444761 2.191484 2.169829 17 S 2.779302 2.528300 2.137097 2.528369 2.779284 18 O 3.430030 3.753494 3.043496 3.753352 3.429560 19 O 3.431972 2.869485 2.940733 2.869596 3.431987 16 17 18 19 16 C 0.000000 17 S 2.693551 0.000000 18 O 3.221461 1.440900 0.000000 19 O 3.878839 1.438436 2.518611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293411 0.7148086 0.6655828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9387365883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000024 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000016 0.000000 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) = -0.226013100243E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=6.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.12D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069899 0.003912884 -0.000790416 2 6 0.003102575 0.000714422 -0.004842289 3 6 -0.003799530 -0.001813999 0.007453708 4 6 0.003105463 -0.000712222 -0.004839134 5 6 -0.002067609 -0.003912912 -0.000790184 6 1 0.000176970 -0.000129105 0.000061575 7 1 0.000089405 0.000082800 -0.000089269 8 1 0.000089972 -0.000082774 -0.000088328 9 1 0.000177250 0.000129176 0.000062109 10 6 0.029306924 -0.021391228 0.027914131 11 1 0.002124905 -0.001730306 0.002734636 12 1 -0.002086290 0.001617128 -0.000794794 13 6 0.029309179 0.021379428 0.027927494 14 1 -0.002086185 -0.001616336 -0.000795450 15 1 0.002124883 0.001728821 0.002735166 16 6 -0.003800041 0.001809903 0.007455862 17 16 -0.045819571 -0.000009339 -0.051505273 18 8 0.001069722 0.000019503 -0.014802032 19 8 -0.008948121 0.000004156 0.002992489 ------------------------------------------------------------------- Cartesian Forces: Max 0.051505273 RMS 0.012945716 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 = 0.000004351 at pt 67 Maximum DWI gradient std dev = 0.003165981 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.95449 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903496 -0.707780 0.424389 2 6 0 -1.831035 -1.408370 -0.097167 3 6 0 -0.724007 0.709561 -0.640328 4 6 0 -1.831245 1.408391 -0.096640 5 6 0 -2.903625 0.707448 0.424610 6 1 0 -3.755455 -1.237080 0.849014 7 1 0 -1.820173 -2.496768 -0.085634 8 1 0 -1.820560 2.496787 -0.084733 9 1 0 -3.755704 1.236462 0.849349 10 6 0 0.561670 1.331953 -0.900704 11 1 0 0.659140 2.383404 -0.641560 12 1 0 1.030493 1.158412 -1.872393 13 6 0 0.561750 -1.331331 -0.901529 14 1 0 1.030490 -1.157182 -1.873144 15 1 0 0.659320 -2.382926 -0.643008 16 6 0 -0.723941 -0.709176 -0.640680 17 16 0 1.697211 -0.000014 0.274214 18 8 0 1.384468 -0.000770 1.682522 19 8 0 3.060512 0.000205 -0.188364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383120 0.000000 3 C 2.809385 2.450747 0.000000 4 C 2.428863 2.816761 1.417722 0.000000 5 C 1.415228 2.428865 2.425866 1.383120 0.000000 6 H 1.089174 2.151277 3.898362 3.405197 2.164930 7 H 2.152717 1.088513 3.433629 3.905190 3.420704 8 H 3.420702 3.905190 2.169168 1.088513 2.152717 9 H 2.164930 3.405199 3.418764 2.151278 1.089173 10 C 4.233646 3.725598 1.451942 2.525550 3.762277 11 H 4.835705 4.568904 2.171370 2.729396 4.079073 12 H 4.922819 4.234163 2.190371 3.377178 4.577867 13 C 3.762287 2.525540 2.426239 3.725634 4.233684 14 H 4.577867 3.377205 2.843031 4.234106 4.922781 15 H 4.079106 2.729390 3.387783 4.568973 4.835782 16 C 2.425868 1.417722 1.418737 2.450754 2.809393 17 S 4.657251 3.817055 2.683687 3.817215 4.657339 18 O 4.524312 3.935491 3.216500 3.935983 4.524561 19 O 6.037061 5.091133 3.876860 5.091236 6.037123 6 7 8 9 10 6 H 0.000000 7 H 2.491123 0.000000 8 H 4.307837 4.993555 0.000000 9 H 2.473542 4.307839 2.491126 0.000000 10 C 5.319682 4.582207 2.774466 4.659562 0.000000 11 H 5.900709 5.502011 2.543977 4.798867 1.087292 12 H 6.004143 4.967811 3.621529 5.506510 1.092744 13 C 4.659564 2.774434 4.582253 5.319731 2.663285 14 H 5.506523 3.621597 4.967734 6.004094 2.713158 15 H 4.798888 2.543917 5.502097 5.900808 3.725087 16 C 3.418764 2.169167 3.433635 3.898369 2.426235 17 S 5.620702 4.328425 4.328691 5.620848 2.108085 18 O 5.351822 4.430136 4.430935 5.352223 3.020962 19 O 7.004601 5.483294 5.483477 7.004711 2.919794 11 12 13 14 15 11 H 0.000000 12 H 1.775798 0.000000 13 C 3.725094 2.713138 0.000000 14 H 3.767022 2.315594 1.092740 0.000000 15 H 4.766330 3.766992 1.087292 1.775795 0.000000 16 C 3.387767 2.843069 1.451936 2.190366 2.171371 17 S 2.756250 2.528711 2.108091 2.528774 2.756226 18 O 3.407602 3.755852 3.020691 3.755709 3.407139 19 O 3.413446 2.880690 2.919830 2.880801 3.413464 16 17 18 19 16 C 0.000000 17 S 2.683638 0.000000 18 O 3.216286 1.442617 0.000000 19 O 3.876841 1.439642 2.511841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1460023 0.7166809 0.6669208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2528481251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000053 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 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) = -0.285739984066E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.52D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002028691 0.003624917 -0.001072577 2 6 0.002876786 0.000470813 -0.004840066 3 6 -0.002656682 -0.001085785 0.007981144 4 6 0.002879725 -0.000468711 -0.004836885 5 6 -0.002026358 -0.003624792 -0.001072184 6 1 0.000174834 -0.000134466 0.000050727 7 1 0.000066170 0.000059496 -0.000100092 8 1 0.000066755 -0.000059468 -0.000099146 9 1 0.000175138 0.000134543 0.000051277 10 6 0.029148965 -0.021890300 0.028910913 11 1 0.002240345 -0.001785095 0.002892840 12 1 -0.001890508 0.001607617 -0.000438341 13 6 0.029151081 0.021877435 0.028924263 14 1 -0.001890367 -0.001607007 -0.000439011 15 1 0.002240281 0.001783476 0.002893345 16 6 -0.002657094 0.001081465 0.007982842 17 16 -0.046730012 -0.000008447 -0.053265876 18 8 0.000606408 0.000020233 -0.016195937 19 8 -0.009746777 0.000004075 0.002672765 ------------------------------------------------------------------- Cartesian Forces: Max 0.053265876 RMS 0.013249285 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 = 0.000003758 at pt 67 Maximum DWI gradient std dev = 0.002666692 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.19881 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904363 -0.706268 0.423856 2 6 0 -1.829825 -1.408218 -0.099263 3 6 0 -0.724939 0.709198 -0.636738 4 6 0 -1.830034 1.408240 -0.098735 5 6 0 -2.904491 0.705936 0.424077 6 1 0 -3.754566 -1.237778 0.849230 7 1 0 -1.819896 -2.496523 -0.086193 8 1 0 -1.820280 2.496542 -0.085287 9 1 0 -3.754814 1.237160 0.849567 10 6 0 0.574254 1.322410 -0.887928 11 1 0 0.670954 2.374096 -0.626193 12 1 0 1.021503 1.166615 -1.874276 13 6 0 0.574335 -1.321793 -0.888747 14 1 0 1.021501 -1.165382 -1.875031 15 1 0 0.671134 -2.373626 -0.627638 16 6 0 -0.724873 -0.708815 -0.637089 17 16 0 1.689546 -0.000015 0.265417 18 8 0 1.384579 -0.000764 1.677027 19 8 0 3.057218 0.000206 -0.187560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386008 0.000000 3 C 2.806829 2.448081 0.000000 4 C 2.428669 2.816458 1.413981 0.000000 5 C 1.412204 2.428670 2.424001 1.386009 0.000000 6 H 1.089169 2.152514 3.895825 3.406446 2.163656 7 H 2.154352 1.088429 3.432008 3.904797 3.419425 8 H 3.419423 3.904796 2.167595 1.088428 2.154352 9 H 2.163656 3.406447 3.415843 2.152515 1.089169 10 C 4.235220 3.722622 1.458434 2.531954 3.768695 11 H 4.834681 4.564805 2.172675 2.732403 4.082845 12 H 4.919505 4.232080 2.188788 3.367817 4.572535 13 C 3.768705 2.531944 2.424159 3.722659 4.235259 14 H 4.572535 3.367845 2.845606 4.232021 4.919465 15 H 4.082879 2.732396 3.384215 4.564876 4.834760 16 C 2.424003 1.413980 1.418013 2.448087 2.806837 17 S 4.650581 3.808149 2.673314 3.808311 4.650668 18 O 4.523626 3.933005 3.210548 3.933491 4.523873 19 O 6.034351 5.086713 3.874164 5.086814 6.034412 6 7 8 9 10 6 H 0.000000 7 H 2.490462 0.000000 8 H 4.308124 4.993065 0.000000 9 H 2.474938 4.308125 2.490465 0.000000 10 C 5.320805 4.578098 2.785069 4.665510 0.000000 11 H 5.899808 5.497169 2.552218 4.801865 1.088072 12 H 6.000785 4.968840 3.611775 5.498863 1.094160 13 C 4.665512 2.785036 4.578145 5.320856 2.644203 14 H 5.498877 3.611844 4.968761 6.000735 2.713578 15 H 4.801886 2.552155 5.497256 5.899909 3.706456 16 C 3.415843 2.167594 3.432014 3.895832 2.424155 17 S 5.613488 4.321154 4.321420 5.613634 2.079156 18 O 5.350352 4.427914 4.428702 5.350748 2.997734 19 O 7.000567 5.479980 5.480159 7.000676 2.898939 11 12 13 14 15 11 H 0.000000 12 H 1.771612 0.000000 13 C 3.706463 2.713558 0.000000 14 H 3.769666 2.331996 1.094156 0.000000 15 H 4.747723 3.769638 1.088072 1.771609 0.000000 16 C 3.384198 2.845645 1.458429 2.188783 2.172675 17 S 2.732929 2.526973 2.079156 2.527030 2.732900 18 O 3.384382 3.755842 2.997467 3.755699 3.383927 19 O 3.394409 2.889577 2.898975 2.889688 3.394429 16 17 18 19 16 C 0.000000 17 S 2.673263 0.000000 18 O 3.210336 1.444177 0.000000 19 O 3.874145 1.440734 2.504877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630375 0.7186317 0.6682631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5804792039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000083 0.000000 0.000277 Rot= 1.000000 0.000000 -0.000002 0.000000 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) = -0.345943161039E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 -0.001921952 0.003239331 -0.001376865 2 6 0.002604328 0.000211259 -0.004712911 3 6 -0.001465885 -0.000498968 0.008406386 4 6 0.002607310 -0.000209312 -0.004709691 5 6 -0.001919595 -0.003239043 -0.001376278 6 1 0.000166195 -0.000134377 0.000031317 7 1 0.000041918 0.000034697 -0.000115261 8 1 0.000042514 -0.000034677 -0.000114322 9 1 0.000166514 0.000134469 0.000031880 10 6 0.028282187 -0.021719289 0.029264963 11 1 0.002299653 -0.001791012 0.003003873 12 1 -0.001631773 0.001565467 -0.000080230 13 6 0.028284120 0.021705613 0.029277880 14 1 -0.001631595 -0.001565037 -0.000080912 15 1 0.002299551 0.001789273 0.003004331 16 6 -0.001466212 0.000494477 0.008407665 17 16 -0.046489956 -0.000007531 -0.053786021 18 8 0.000050582 0.000020681 -0.017283127 19 8 -0.010317904 0.000003978 0.002207325 ------------------------------------------------------------------- Cartesian Forces: Max 0.053786021 RMS 0.013246927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003278 at pt 67 Maximum DWI gradient std dev = 0.002281425 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.44313 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905183 -0.704922 0.423178 2 6 0 -1.828726 -1.408178 -0.101307 3 6 0 -0.725358 0.709062 -0.632934 4 6 0 -1.828933 1.408202 -0.100777 5 6 0 -2.905309 0.704590 0.423400 6 1 0 -3.753726 -1.238471 0.849323 7 1 0 -1.819740 -2.496404 -0.086851 8 1 0 -1.820120 2.496423 -0.085940 9 1 0 -3.753972 1.237854 0.849663 10 6 0 0.586488 1.312954 -0.874964 11 1 0 0.683085 2.364755 -0.610162 12 1 0 1.013823 1.174669 -1.874293 13 6 0 0.586569 -1.312343 -0.875777 14 1 0 1.013822 -1.173434 -1.875051 15 1 0 0.683264 -2.364295 -0.611605 16 6 0 -0.725291 -0.708682 -0.633285 17 16 0 1.681909 -0.000016 0.256516 18 8 0 1.384494 -0.000757 1.671153 19 8 0 3.053731 0.000207 -0.186923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388673 0.000000 3 C 2.804703 2.445967 0.000000 4 C 2.428607 2.816380 1.410626 0.000000 5 C 1.409512 2.428609 2.422405 1.388674 0.000000 6 H 1.089174 2.153630 3.893711 3.407696 2.162570 7 H 2.155858 1.088358 3.430873 3.904641 3.418359 8 H 3.418357 3.904641 2.166187 1.088358 2.155858 9 H 2.162570 3.407698 3.413241 2.153632 1.089174 10 C 4.236597 3.719726 1.464309 2.538247 3.774718 11 H 4.833878 4.561048 2.173833 2.735818 4.086682 12 H 4.916283 4.230209 2.186896 3.358744 4.567271 13 C 3.774729 2.538236 2.422025 3.719764 4.236637 14 H 4.567271 3.358773 2.848051 4.230148 4.916242 15 H 4.086716 2.735810 3.380857 4.561120 4.833958 16 C 2.422407 1.410626 1.417744 2.445973 2.804710 17 S 4.643929 3.799410 2.662488 3.799572 4.644016 18 O 4.522677 3.930297 3.203768 3.930778 4.522920 19 O 6.031424 5.082250 3.870776 5.082349 6.031484 6 7 8 9 10 6 H 0.000000 7 H 2.489803 0.000000 8 H 4.308478 4.992827 0.000000 9 H 2.476325 4.308479 2.489805 0.000000 10 C 5.321690 4.574085 2.795518 4.671142 0.000000 11 H 5.899036 5.492618 2.560894 4.805046 1.088916 12 H 5.997571 4.969990 3.602287 5.491430 1.095626 13 C 4.671145 2.795484 4.574133 5.321743 2.625297 14 H 5.491444 3.602358 4.969909 5.997519 2.713837 15 H 4.805067 2.560830 5.492707 5.899139 3.687937 16 C 3.413242 2.166185 3.430879 3.893718 2.422020 17 S 5.606364 4.314093 4.314358 5.606509 2.050386 18 O 5.348705 4.425601 4.426379 5.349096 2.974115 19 O 6.996399 5.476659 5.476834 6.996506 2.878192 11 12 13 14 15 11 H 0.000000 12 H 1.767405 0.000000 13 C 3.687943 2.713818 0.000000 14 H 3.772017 2.348103 1.095623 0.000000 15 H 4.729051 3.771991 1.088917 1.767403 0.000000 16 C 3.380839 2.848092 1.464305 2.186891 2.173834 17 S 2.709414 2.523206 2.050380 2.523257 2.709380 18 O 3.360360 3.753560 2.973852 3.753416 3.359914 19 O 3.374934 2.896170 2.878228 2.896280 3.374957 16 17 18 19 16 C 0.000000 17 S 2.662436 0.000000 18 O 3.203558 1.445564 0.000000 19 O 3.870758 1.441712 2.497759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1804265 0.7206630 0.6696070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9211336616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 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) = -0.405379266195E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.81D-09 Max=7.19D-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 -0.001766137 0.002805110 -0.001693553 2 6 0.002322058 -0.000041310 -0.004492126 3 6 -0.000320381 -0.000066680 0.008746715 4 6 0.002325071 0.000043062 -0.004488868 5 6 -0.001763765 -0.002804653 -0.001692748 6 1 0.000152238 -0.000129332 0.000003662 7 1 0.000018939 0.000010494 -0.000134655 8 1 0.000019539 -0.000010483 -0.000133735 9 1 0.000152565 0.000129442 0.000004230 10 6 0.026852525 -0.020923059 0.029037768 11 1 0.002302757 -0.001750665 0.003070656 12 1 -0.001341195 0.001507963 0.000250231 13 6 0.026854243 0.020908802 0.029049840 14 1 -0.001340990 -0.001507700 0.000249530 15 1 0.002302619 0.001748828 0.003071045 16 6 -0.000320650 0.000062046 0.008747621 17 16 -0.045221992 -0.000006617 -0.053165914 18 8 -0.000576494 0.000020871 -0.018040368 19 8 -0.010650949 0.000003881 0.001610666 ------------------------------------------------------------------- Cartesian Forces: Max 0.053165914 RMS 0.012973493 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= -0.0000822176 Current lowest Hessian eigenvalue = 0.0004020793 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002919 at pt 67 Maximum DWI gradient std dev = 0.001992381 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.68745 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905948 -0.703736 0.422332 2 6 0 -1.827720 -1.408249 -0.103299 3 6 0 -0.725283 0.709091 -0.628871 4 6 0 -1.827925 1.408273 -0.102767 5 6 0 -2.906073 0.703405 0.422554 6 1 0 -3.752946 -1.239147 0.849248 7 1 0 -1.819695 -2.496407 -0.087646 8 1 0 -1.820072 2.496426 -0.086730 9 1 0 -3.753190 1.238531 0.849591 10 6 0 0.598355 1.303687 -0.861811 11 1 0 0.695474 2.355450 -0.593368 12 1 0 1.007477 1.182673 -1.872575 13 6 0 0.598437 -1.303083 -0.862619 14 1 0 1.007477 -1.181436 -1.873337 15 1 0 0.695652 -2.355000 -0.594809 16 6 0 -0.725217 -0.708712 -0.629221 17 16 0 1.674324 -0.000017 0.247524 18 8 0 1.384182 -0.000750 1.664889 19 8 0 3.050058 0.000209 -0.186490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391116 0.000000 3 C 2.802928 2.444324 0.000000 4 C 2.428671 2.816522 1.407644 0.000000 5 C 1.407141 2.428672 2.421027 1.391116 0.000000 6 H 1.089187 2.154631 3.891942 3.408940 2.161659 7 H 2.157242 1.088300 3.430142 3.904717 3.417501 8 H 3.417500 3.904717 2.164959 1.088299 2.157242 9 H 2.161659 3.408941 3.410920 2.154633 1.089186 10 C 4.237796 3.716958 1.469634 2.544390 3.780337 11 H 4.833270 4.557642 2.174927 2.739594 4.090537 12 H 4.913251 4.228658 2.184842 3.350018 4.562147 13 C 3.780349 2.544379 2.419859 3.716997 4.237837 14 H 4.562147 3.350047 2.850481 4.228595 4.913208 15 H 4.090571 2.739585 3.377701 4.557715 4.833352 16 C 2.421029 1.407643 1.417803 2.444330 2.802935 17 S 4.637313 3.790844 2.651229 3.791007 4.637400 18 O 4.521432 3.927321 3.196098 3.927796 4.521672 19 O 6.028284 5.077735 3.866706 5.077832 6.028343 6 7 8 9 10 6 H 0.000000 7 H 2.489162 0.000000 8 H 4.308893 4.992832 0.000000 9 H 2.477678 4.308894 2.489165 0.000000 10 C 5.322363 4.570231 2.805738 4.676440 0.000000 11 H 5.898365 5.488382 2.569928 4.808352 1.089816 12 H 5.994594 4.971368 3.593080 5.484273 1.097118 13 C 4.676442 2.805703 4.570280 5.322417 2.606770 14 H 5.484289 3.593152 4.971284 5.994541 2.714111 15 H 4.808373 2.569861 5.488473 5.898470 3.669706 16 C 3.410920 2.164957 3.430148 3.891949 2.419853 17 S 5.599355 4.307258 4.307523 5.599499 2.021875 18 O 5.346866 4.423178 4.423946 5.347253 2.950134 19 O 6.992111 5.473331 5.473502 6.992217 2.857615 11 12 13 14 15 11 H 0.000000 12 H 1.763271 0.000000 13 C 3.669711 2.714094 0.000000 14 H 3.774285 2.364109 1.097115 0.000000 15 H 4.710449 3.774261 1.089817 1.763269 0.000000 16 C 3.377682 2.850525 1.469629 2.184838 2.174928 17 S 2.685790 2.517590 2.021864 2.517636 2.685752 18 O 3.335523 3.749139 2.949875 3.748996 3.335086 19 O 3.355112 2.900559 2.857650 2.900668 3.355139 16 17 18 19 16 C 0.000000 17 S 2.651174 0.000000 18 O 3.195890 1.446757 0.000000 19 O 3.866688 1.442572 2.490532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1981387 0.7227772 0.6709490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2740791292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 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) = -0.462957947689E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-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 -0.001575827 0.002358516 -0.002013996 2 6 0.002053647 -0.000270553 -0.004201201 3 6 0.000721219 0.000225148 0.009009895 4 6 0.002056682 0.000272049 -0.004197889 5 6 -0.001573480 -0.002357865 -0.002012959 6 1 0.000133900 -0.000119977 -0.000031907 7 1 -0.000001330 -0.000011700 -0.000157697 8 1 -0.000000728 0.000011718 -0.000156804 9 1 0.000134245 0.000120098 -0.000031350 10 6 0.024966655 -0.019546208 0.028276392 11 1 0.002250710 -0.001667110 0.003095655 12 1 -0.001044759 0.001449014 0.000534397 13 6 0.024968085 0.019531589 0.028287222 14 1 -0.001044540 -0.001448909 0.000533674 15 1 0.002250540 0.001665194 0.003095943 16 6 0.000720964 -0.000229923 0.009010485 17 16 -0.043022419 -0.000005660 -0.051489536 18 8 -0.001254511 0.000020801 -0.018447326 19 8 -0.010739052 0.000003775 0.000897004 ------------------------------------------------------------------- Cartesian Forces: Max 0.051489536 RMS 0.012455954 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001785044 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.93177 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906656 -0.702702 0.421289 2 6 0 -1.826786 -1.408426 -0.105239 3 6 0 -0.724732 0.709236 -0.624490 4 6 0 -1.826990 1.408450 -0.104706 5 6 0 -2.906780 0.702371 0.421511 6 1 0 -3.752242 -1.239795 0.848942 7 1 0 -1.819754 -2.496527 -0.088622 8 1 0 -1.820128 2.496547 -0.087702 9 1 0 -3.752484 1.239179 0.849288 10 6 0 0.609835 1.294730 -0.848468 11 1 0 0.708050 2.346257 -0.575680 12 1 0 1.002441 1.190784 -1.869252 13 6 0 0.609919 -1.294134 -0.849271 14 1 0 1.002443 -1.189547 -1.870018 15 1 0 0.708228 -2.345818 -0.577120 16 6 0 -0.724666 -0.708860 -0.624840 17 16 0 1.666821 -0.000018 0.238459 18 8 0 1.383602 -0.000742 1.658220 19 8 0 3.046208 0.000210 -0.186312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393341 0.000000 3 C 2.801431 2.443079 0.000000 4 C 2.428851 2.816876 1.405009 0.000000 5 C 1.405074 2.428851 2.419814 1.393341 0.000000 6 H 1.089207 2.155523 3.890442 3.410168 2.160905 7 H 2.158512 1.088251 3.429744 3.905018 3.416843 8 H 3.416842 3.905017 2.163912 1.088251 2.158512 9 H 2.160905 3.410168 3.408834 2.155525 1.089206 10 C 4.238836 3.714372 1.474462 2.550340 3.785541 11 H 4.832826 4.554597 2.176025 2.743670 4.094356 12 H 4.910490 4.227548 2.182762 3.341659 4.557210 13 C 3.785553 2.550328 2.417707 3.714412 4.238878 14 H 4.557210 3.341689 2.853042 4.227483 4.910447 15 H 4.094391 2.743660 3.374755 4.554672 4.832909 16 C 2.419816 1.405008 1.418095 2.443084 2.801437 17 S 4.630754 3.782463 2.639554 3.782626 4.630841 18 O 4.519852 3.924022 3.187460 3.924491 4.520088 19 O 6.024937 5.073155 3.861956 5.073250 6.024994 6 7 8 9 10 6 H 0.000000 7 H 2.488557 0.000000 8 H 4.309363 4.993074 0.000000 9 H 2.478973 4.309365 2.488559 0.000000 10 C 5.322851 4.566608 2.815644 4.681378 0.000000 11 H 5.897756 5.484486 2.579224 4.811707 1.090765 12 H 5.991937 4.973098 3.584109 5.477420 1.098611 13 C 4.681381 2.815608 4.566658 5.322906 2.588864 14 H 5.477436 3.584183 4.973012 5.991884 2.714653 15 H 4.811729 2.579154 5.484579 5.897864 3.651972 16 C 3.408834 2.163910 3.429750 3.890449 2.417700 17 S 5.592493 4.300668 4.300933 5.592637 1.993740 18 O 5.344818 4.420621 4.421377 5.345200 2.925824 19 O 6.987725 5.469994 5.470160 6.987828 2.837278 11 12 13 14 15 11 H 0.000000 12 H 1.759294 0.000000 13 C 3.651976 2.714637 0.000000 14 H 3.776757 2.380332 1.098608 0.000000 15 H 4.692075 3.776735 1.090766 1.759293 0.000000 16 C 3.374734 2.853087 1.474459 2.182758 2.176027 17 S 2.662155 2.510350 1.993724 2.510390 2.662113 18 O 3.309846 3.742737 2.925569 3.742593 3.309419 19 O 3.335045 2.902885 2.837313 2.902993 3.335076 16 17 18 19 16 C 0.000000 17 S 2.639498 0.000000 18 O 3.187254 1.447734 0.000000 19 O 3.861940 1.443309 2.483255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2161315 0.7249777 0.6722839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6383464950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000170 0.000000 0.000421 Rot= 1.000000 0.000000 0.000022 0.000000 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) = -0.517705080759E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-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 -0.001364507 0.001925519 -0.002330155 2 6 0.001812863 -0.000465719 -0.003857007 3 6 0.001623684 0.000402172 0.009195762 4 6 0.001815927 0.000466952 -0.003853649 5 6 -0.001362179 -0.001924685 -0.002328906 6 1 0.000111715 -0.000107099 -0.000075000 7 1 -0.000018149 -0.000030805 -0.000183423 8 1 -0.000017550 0.000030820 -0.000182566 9 1 0.000112065 0.000107240 -0.000074452 10 6 0.022704289 -0.017635044 0.027018546 11 1 0.002145197 -0.001543760 0.003080559 12 1 -0.000763434 0.001399085 0.000761508 13 6 0.022705377 0.017620282 0.027027761 14 1 -0.000763215 -0.001399110 0.000760741 15 1 0.002144996 0.001541782 0.003080728 16 6 0.001623418 -0.000407082 0.009196054 17 16 -0.039970473 -0.000004726 -0.048832811 18 8 -0.001962844 0.000020496 -0.018484760 19 8 -0.010577179 0.000003682 0.000081070 ------------------------------------------------------------------- Cartesian Forces: Max 0.048832811 RMS 0.011717032 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.17608 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907304 -0.701810 0.420010 2 6 0 -1.825901 -1.408706 -0.107130 3 6 0 -0.723712 0.709461 -0.619718 4 6 0 -1.826103 1.408731 -0.106596 5 6 0 -2.907427 0.701480 0.420233 6 1 0 -3.751635 -1.240401 0.848327 7 1 0 -1.819909 -2.496763 -0.089833 8 1 0 -1.820279 2.496782 -0.088907 9 1 0 -3.751874 1.239786 0.848677 10 6 0 0.620899 1.286233 -0.834926 11 1 0 0.720731 2.337271 -0.556924 12 1 0 0.998660 1.199233 -1.864443 13 6 0 0.620983 -1.285644 -0.835725 14 1 0 0.998662 -1.197996 -1.865214 15 1 0 0.720907 -2.336844 -0.558363 16 6 0 -0.723646 -0.709087 -0.620068 17 16 0 1.659440 -0.000019 0.229339 18 8 0 1.382704 -0.000734 1.651126 19 8 0 3.042191 0.000211 -0.186454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395354 0.000000 3 C 2.800141 2.442170 0.000000 4 C 2.429134 2.817438 1.402690 0.000000 5 C 1.403290 2.429135 2.418713 1.395354 0.000000 6 H 1.089234 2.156311 3.889143 3.411371 2.160290 7 H 2.159681 1.088211 3.429621 3.905536 3.416375 8 H 3.416374 3.905535 2.163039 1.088210 2.159682 9 H 2.160289 3.411371 3.406933 2.156312 1.089233 10 C 4.239740 3.712036 1.478838 2.556031 3.790310 11 H 4.832500 4.551922 2.177183 2.747972 4.098070 12 H 4.908079 4.227013 2.180776 3.333647 4.552474 13 C 3.790322 2.556019 2.415638 3.712078 4.239784 14 H 4.552474 3.333679 2.855911 4.226946 4.908035 15 H 4.098105 2.747960 3.372041 4.551999 4.832584 16 C 2.418714 1.402689 1.418548 2.442176 2.800147 17 S 4.624286 3.774283 2.627484 3.774446 4.624372 18 O 4.517889 3.920331 3.177750 3.920794 4.518122 19 O 6.021389 5.068497 3.856524 5.068589 6.021445 6 7 8 9 10 6 H 0.000000 7 H 2.488002 0.000000 8 H 4.309882 4.993546 0.000000 9 H 2.480187 4.309883 2.488004 0.000000 10 C 5.323183 4.563307 2.825125 4.685918 0.000000 11 H 5.897162 5.480960 2.588671 4.815017 1.091757 12 H 5.989677 4.975336 3.575274 5.470854 1.100081 13 C 4.685922 2.825088 4.563359 5.323240 2.571877 14 H 5.470870 3.575349 4.975248 5.989623 2.715804 15 H 4.815039 2.588599 5.481055 5.897272 3.634993 16 C 3.406933 2.163037 3.429627 3.889150 2.415630 17 S 5.585824 4.294354 4.294618 5.585967 1.966131 18 O 5.342536 4.417899 4.418643 5.342912 2.901222 19 O 6.983263 5.466648 5.466809 6.983363 2.817272 11 12 13 14 15 11 H 0.000000 12 H 1.755558 0.000000 13 C 3.634996 2.715790 0.000000 14 H 3.779813 2.397229 1.100078 0.000000 15 H 4.674115 3.779793 1.091758 1.755557 0.000000 16 C 3.372019 2.855958 1.478835 2.180772 2.177185 17 S 2.638618 2.501752 1.966110 2.501786 2.638574 18 O 3.283285 3.734520 2.900973 3.734378 3.282869 19 O 3.314856 2.903330 2.817308 2.903437 3.314891 16 17 18 19 16 C 0.000000 17 S 2.627427 0.000000 18 O 3.177546 1.448469 0.000000 19 O 3.856508 1.443912 2.476005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2343444 0.7272694 0.6736044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0126202643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 0.000031 0.000000 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) = -0.568748983793E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=7.95D-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 -0.001145426 0.001524175 -0.002633981 2 6 0.001606024 -0.000620058 -0.003471234 3 6 0.002366312 0.000492301 0.009297378 4 6 0.001609122 0.000621012 -0.003467832 5 6 -0.001143122 -0.001523162 -0.002632526 6 1 0.000085949 -0.000091497 -0.000125242 7 1 -0.000031290 -0.000046234 -0.000210471 8 1 -0.000030697 0.000046248 -0.000209654 9 1 0.000086305 0.000091657 -0.000124710 10 6 0.020130821 -0.015243332 0.025299404 11 1 0.001988301 -0.001384581 0.003026040 12 1 -0.000513726 0.001365229 0.000926402 13 6 0.020131515 0.015228649 0.025306651 14 1 -0.000513522 -0.001365362 0.000925574 15 1 0.001988074 0.001382562 0.003026076 16 6 0.002366001 -0.000497346 0.009297397 17 16 -0.036140479 -0.000003802 -0.045274590 18 8 -0.002678904 0.000019947 -0.018133840 19 8 -0.010161257 0.000003595 -0.000820841 ------------------------------------------------------------------- Cartesian Forces: Max 0.045274590 RMS 0.010779314 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.42039 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907891 -0.701048 0.418441 2 6 0 -1.825039 -1.409089 -0.108975 3 6 0 -0.722220 0.709742 -0.614458 4 6 0 -1.825240 1.409114 -0.108438 5 6 0 -2.908013 0.700719 0.418665 6 1 0 -3.751154 -1.240953 0.847291 7 1 0 -1.820156 -2.497112 -0.091341 8 1 0 -1.820521 2.497132 -0.090410 9 1 0 -3.751391 1.240340 0.847644 10 6 0 0.631496 1.278390 -0.821181 11 1 0 0.733404 2.328611 -0.536870 12 1 0 0.996037 1.208336 -1.858246 13 6 0 0.631580 -1.277809 -0.821976 14 1 0 0.996041 -1.207101 -1.859023 15 1 0 0.733578 -2.328198 -0.538310 16 6 0 -0.722154 -0.709371 -0.614808 17 16 0 1.652240 -0.000020 0.220186 18 8 0 1.381418 -0.000726 1.643587 19 8 0 3.038019 0.000213 -0.187007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397160 0.000000 3 C 2.798994 2.441550 0.000000 4 C 2.429510 2.818203 1.400654 0.000000 5 C 1.401767 2.429510 2.417667 1.397161 0.000000 6 H 1.089267 2.156995 3.887976 3.412538 2.159791 7 H 2.160762 1.088178 3.429727 3.906268 3.416089 8 H 3.416088 3.906267 2.162327 1.088177 2.160762 9 H 2.159790 3.412539 3.405166 2.156997 1.089266 10 C 4.240531 3.710033 1.482782 2.561376 3.794607 11 H 4.832234 4.549629 2.178440 2.752397 4.101585 12 H 4.906089 4.227214 2.178994 3.325921 4.547923 13 C 3.794620 2.561364 2.413751 3.710076 4.240575 14 H 4.547924 3.325953 2.859309 4.227145 4.906044 15 H 4.101620 2.752384 3.369603 4.549708 4.832321 16 C 2.417668 1.400653 1.419113 2.441555 2.799000 17 S 4.617959 3.766337 2.615043 3.766500 4.618044 18 O 4.515485 3.916162 3.166832 3.916619 4.515714 19 O 6.017656 5.063750 3.850395 5.063840 6.017711 6 7 8 9 10 6 H 0.000000 7 H 2.487513 0.000000 8 H 4.310441 4.994244 0.000000 9 H 2.481293 4.310442 2.487515 0.000000 10 C 5.323392 4.560447 2.834034 4.690003 0.000000 11 H 5.896520 5.477844 2.598127 4.818154 1.092786 12 H 5.987886 4.978278 3.566405 5.464517 1.101500 13 C 4.690007 2.833996 4.560501 5.323452 2.556199 14 H 5.464535 3.566482 4.978188 5.987831 2.718027 15 H 4.818175 2.598051 5.477942 5.896633 3.619104 16 C 3.405166 2.162324 3.429732 3.887984 2.413742 17 S 5.579412 4.288363 4.288625 5.579554 1.939251 18 O 5.339995 4.414974 4.415706 5.340365 2.876387 19 O 6.978763 5.463300 5.463456 6.978862 2.797726 11 12 13 14 15 11 H 0.000000 12 H 1.752149 0.000000 13 C 3.619105 2.718015 0.000000 14 H 3.783956 2.415437 1.101498 0.000000 15 H 4.656809 3.783938 1.092788 1.752149 0.000000 16 C 3.369578 2.859357 1.482780 2.178990 2.178442 17 S 2.615323 2.492109 1.939226 2.492138 2.615276 18 O 3.255784 3.724673 2.876144 3.724531 3.255380 19 O 3.294707 2.902119 2.797763 2.902227 3.294747 16 17 18 19 16 C 0.000000 17 S 2.614984 0.000000 18 O 3.166630 1.448936 0.000000 19 O 3.850380 1.444365 2.468888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526858 0.7296577 0.6748997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3949432517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 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) = -0.615328763417E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.36D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=7.95D-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 -0.000932523 0.001166368 -0.002916911 2 6 0.001433663 -0.000729539 -0.003051768 3 6 0.002936578 0.000521187 0.009301665 4 6 0.001436799 0.000730206 -0.003048340 5 6 -0.000930241 -0.001165190 -0.002915275 6 1 0.000056598 -0.000073995 -0.000182111 7 1 -0.000040857 -0.000057572 -0.000237028 8 1 -0.000040270 0.000057585 -0.000236255 9 1 0.000056957 0.000074177 -0.000181600 10 6 0.017310066 -0.012442630 0.023160326 11 1 0.001782654 -0.001194625 0.002931587 12 1 -0.000308229 0.001350995 0.001028030 13 6 0.017310326 0.012428263 0.023165321 14 1 -0.000308055 -0.001351214 0.001027119 15 1 0.001782406 0.001192589 0.002931481 16 6 0.002936194 -0.000526365 0.009301410 17 16 -0.031617554 -0.000002917 -0.040911135 18 8 -0.003375642 0.000019165 -0.017377433 19 8 -0.009488869 0.000003511 -0.001789083 ------------------------------------------------------------------- Cartesian Forces: Max 0.040911135 RMS 0.009670204 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001617652 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66468 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908421 -0.700405 0.416509 2 6 0 -1.824173 -1.409573 -0.110769 3 6 0 -0.720236 0.710062 -0.608587 4 6 0 -1.824372 1.409599 -0.110230 5 6 0 -2.908541 0.700076 0.416734 6 1 0 -3.750850 -1.241437 0.845674 7 1 0 -1.820492 -2.497575 -0.093225 8 1 0 -1.820853 2.497594 -0.092289 9 1 0 -3.751085 1.240824 0.846031 10 6 0 0.641540 1.271465 -0.807229 11 1 0 0.745899 2.320440 -0.515229 12 1 0 0.994437 1.218528 -1.850737 13 6 0 0.641624 -1.270894 -0.808023 14 1 0 0.994442 -1.217294 -1.851520 15 1 0 0.746072 -2.320042 -0.516671 16 6 0 -0.720171 -0.709695 -0.608938 17 16 0 1.645307 -0.000020 0.211035 18 8 0 1.379654 -0.000717 1.635585 19 8 0 3.033719 0.000215 -0.188101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398762 0.000000 3 C 2.797927 2.441179 0.000000 4 C 2.429965 2.819172 1.398867 0.000000 5 C 1.400480 2.429965 2.416622 1.398763 0.000000 6 H 1.089305 2.157576 3.886881 3.413658 2.159385 7 H 2.161768 1.088149 3.430028 3.907213 3.415974 8 H 3.415973 3.907212 2.161756 1.088148 2.161768 9 H 2.159384 3.413658 3.403479 2.157578 1.089305 10 C 4.241230 3.708473 1.486293 2.566245 3.798375 11 H 4.831945 4.547731 2.179813 2.756801 4.104762 12 H 4.904591 4.228353 2.177516 3.318367 4.543507 13 C 3.798389 2.566233 2.412183 3.708517 4.241276 14 H 4.543509 3.318400 2.863513 4.228283 4.904545 15 H 4.104798 2.756786 3.367498 4.547813 4.832034 16 C 2.416623 1.398865 1.419758 2.441184 2.797932 17 S 4.611854 3.758682 2.602267 3.758845 4.611939 18 O 4.512570 3.911411 3.154529 3.911859 4.512795 19 O 6.013771 5.058913 3.843549 5.059000 6.013824 6 7 8 9 10 6 H 0.000000 7 H 2.487106 0.000000 8 H 4.311034 4.995168 0.000000 9 H 2.482261 4.311035 2.487108 0.000000 10 C 5.323520 4.558187 2.842167 4.693545 0.000000 11 H 5.895742 5.475191 2.607390 4.820940 1.093848 12 H 5.986636 4.982177 3.557247 5.458299 1.102835 13 C 4.693550 2.842129 4.558242 5.323581 2.542359 14 H 5.458318 3.557326 4.982086 5.986581 2.721949 15 H 4.820963 2.607311 5.475292 5.895858 3.604757 16 C 3.403478 2.161754 3.430034 3.886889 2.412172 17 S 5.573365 4.282770 4.283030 5.573505 1.913396 18 O 5.337173 4.411804 4.412522 5.337537 2.851421 19 O 6.974293 5.459973 5.460124 6.974389 2.778833 11 12 13 14 15 11 H 0.000000 12 H 1.749160 0.000000 13 C 3.604758 2.721939 0.000000 14 H 3.789856 2.435823 1.102833 0.000000 15 H 4.640482 3.789841 1.093850 1.749161 0.000000 16 C 3.367471 2.863562 1.486292 2.177513 2.179816 17 S 2.592476 2.481813 1.913368 2.481838 2.592428 18 O 3.227292 3.713406 2.851184 3.713267 3.226902 19 O 3.274840 2.899537 2.778873 2.899645 3.274886 16 17 18 19 16 C 0.000000 17 S 2.602207 0.000000 18 O 3.154329 1.449108 0.000000 19 O 3.843535 1.444644 2.462064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2710097 0.7321472 0.6761517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7821337209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656831045394E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-09 Max=7.79D-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 -0.000741308 0.000859369 -0.003169280 2 6 0.001291350 -0.000791720 -0.002604297 3 6 0.003325517 0.000509834 0.009189716 4 6 0.001294533 0.000792089 -0.002600841 5 6 -0.000739056 -0.000858041 -0.003167501 6 1 0.000023419 -0.000055494 -0.000244725 7 1 -0.000047122 -0.000064473 -0.000260642 8 1 -0.000046541 0.000064487 -0.000259914 9 1 0.000023780 0.000055699 -0.000244238 10 6 0.014319072 -0.009338224 0.020660791 11 1 0.001532235 -0.000981199 0.002795630 12 1 -0.000155944 0.001355801 0.001068703 13 6 0.014318875 0.009324428 0.020663346 14 1 -0.000155813 -0.001356084 0.001067702 15 1 0.001531975 0.000979177 0.002795376 16 6 0.003325027 -0.000515141 0.009189181 17 16 -0.026519944 -0.000002075 -0.035876788 18 8 -0.004017828 0.000018146 -0.016204671 19 8 -0.008562228 0.000003422 -0.002797548 ------------------------------------------------------------------- Cartesian Forces: Max 0.035876788 RMS 0.008428474 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001741569 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90893 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908906 -0.699868 0.414114 2 6 0 -1.823273 -1.410160 -0.112498 3 6 0 -0.717732 0.710414 -0.601956 4 6 0 -1.823469 1.410186 -0.111957 5 6 0 -2.909025 0.699540 0.414340 6 1 0 -3.750807 -1.241832 0.843245 7 1 0 -1.820921 -2.498149 -0.095577 8 1 0 -1.821278 2.498169 -0.094634 9 1 0 -3.751039 1.241221 0.843606 10 6 0 0.650893 1.265819 -0.793089 11 1 0 0.757942 2.312987 -0.491661 12 1 0 0.993659 1.230385 -1.841975 13 6 0 0.650976 -1.265257 -0.793881 14 1 0 0.993664 -1.229153 -1.842768 15 1 0 0.758113 -2.312606 -0.493105 16 6 0 -0.717667 -0.710051 -0.602308 17 16 0 1.638779 -0.000021 0.201945 18 8 0 1.377294 -0.000708 1.627121 19 8 0 3.029340 0.000216 -0.189919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400155 0.000000 3 C 2.796880 2.441029 0.000000 4 C 2.430484 2.820346 1.397296 0.000000 5 C 1.399408 2.430483 2.415521 1.400156 0.000000 6 H 1.089347 2.158048 3.885797 3.414710 2.159046 7 H 2.162709 1.088124 3.430499 3.908370 3.416021 8 H 3.416021 3.908370 2.161309 1.088123 2.162710 9 H 2.159046 3.414709 3.401817 2.158049 1.089347 10 C 4.241866 3.707501 1.489342 2.570457 3.801522 11 H 4.831511 4.546235 2.181288 2.760962 4.107395 12 H 4.903654 4.230682 2.176436 3.310816 4.539129 13 C 3.801536 2.570445 2.411115 3.707546 4.241913 14 H 4.539131 3.310850 2.868869 4.230609 4.903608 15 H 4.107432 2.760946 3.365801 4.546319 4.831602 16 C 2.415522 1.397294 1.420465 2.441034 2.796886 17 S 4.606109 3.751422 2.589231 3.751583 4.606193 18 O 4.509071 3.905952 3.140639 3.906392 4.509292 19 O 6.009803 5.054009 3.835975 5.054092 6.009855 6 7 8 9 10 6 H 0.000000 7 H 2.486802 0.000000 8 H 4.311648 4.996318 0.000000 9 H 2.483053 4.311648 2.486803 0.000000 10 C 5.323614 4.556736 2.849237 4.696422 0.000000 11 H 5.894704 5.473066 2.616161 4.823125 1.094933 12 H 5.986002 4.987357 3.547442 5.452029 1.104041 13 C 4.696427 2.849198 4.556792 5.323677 2.531076 14 H 5.452049 3.547523 4.987263 5.985947 2.728406 15 H 4.823147 2.616079 5.473170 5.894823 3.592577 16 C 3.401817 2.161305 3.430505 3.885805 2.411102 17 S 5.567854 4.277697 4.277955 5.567993 1.889011 18 O 5.334067 4.408342 4.409046 5.334424 2.826511 19 O 6.969972 5.456717 5.456861 6.970065 2.760901 11 12 13 14 15 11 H 0.000000 12 H 1.746693 0.000000 13 C 3.592577 2.728399 0.000000 14 H 3.798395 2.459538 1.104039 0.000000 15 H 4.625593 3.798383 1.094936 1.746695 0.000000 16 C 3.365772 2.868920 1.489341 2.176433 2.181291 17 S 2.570402 2.471374 1.888981 2.471394 2.570354 18 O 3.197814 3.700999 2.826283 3.700862 3.197440 19 O 3.255641 2.895963 2.760943 2.896072 3.255694 16 17 18 19 16 C 0.000000 17 S 2.589170 0.000000 18 O 3.140443 1.448966 0.000000 19 O 3.835962 1.444721 2.455787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890742 0.7347357 0.6773312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1687158008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692860317699E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.21D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.66D-09 Max=7.52D-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 -0.000590357 0.000606914 -0.003379585 2 6 0.001170140 -0.000805116 -0.002134520 3 6 0.003525274 0.000473811 0.008937679 4 6 0.001173374 0.000805175 -0.002131043 5 6 -0.000588138 -0.000605458 -0.003377697 6 1 -0.000013818 -0.000037016 -0.000311437 7 1 -0.000050370 -0.000066637 -0.000277953 8 1 -0.000049794 0.000066651 -0.000277272 9 1 -0.000013456 0.000037244 -0.000310980 10 6 0.011266019 -0.006092953 0.017895507 11 1 0.001244482 -0.000755364 0.002616158 12 1 -0.000061811 0.001373817 0.001054218 13 6 0.011265380 0.006080010 0.017895593 14 1 -0.000061731 -0.001374142 0.001053123 15 1 0.001244219 0.000753391 0.002615764 16 6 0.003524658 -0.000479226 0.008936857 17 16 -0.021031298 -0.000001311 -0.030372950 18 8 -0.004556475 0.000016900 -0.014623280 19 8 -0.007396299 0.000003311 -0.003808180 ------------------------------------------------------------------- Cartesian Forces: Max 0.030372950 RMS 0.007112886 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 = 0.000001709 at pt 33 Maximum DWI gradient std dev = 0.001984117 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.15311 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909375 -0.699427 0.411122 2 6 0 -1.822310 -1.410845 -0.114130 3 6 0 -0.714678 0.710792 -0.594406 4 6 0 -1.822504 1.410871 -0.113585 5 6 0 -2.909492 0.699100 0.411350 6 1 0 -3.751162 -1.242114 0.839676 7 1 0 -1.821449 -2.498831 -0.098483 8 1 0 -1.821800 2.498851 -0.097533 9 1 0 -3.751390 1.241506 0.840041 10 6 0 0.659334 1.261921 -0.778827 11 1 0 0.769084 2.306568 -0.465854 12 1 0 0.993405 1.244611 -1.832034 13 6 0 0.659417 -1.261370 -0.779620 14 1 0 0.993411 -1.243382 -1.832838 15 1 0 0.769252 -2.306206 -0.467304 16 6 0 -0.714613 -0.710433 -0.594758 17 16 0 1.632869 -0.000021 0.193024 18 8 0 1.374206 -0.000697 1.618262 19 8 0 3.024988 0.000218 -0.192711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401327 0.000000 3 C 2.795800 2.441077 0.000000 4 C 2.431042 2.821716 1.395915 0.000000 5 C 1.398527 2.431041 2.414310 1.401327 0.000000 6 H 1.089391 2.158399 3.884671 3.415664 2.158746 7 H 2.163594 1.088099 3.431117 3.909732 3.416216 8 H 3.416216 3.909731 2.160962 1.088098 2.163594 9 H 2.158745 3.415664 3.400135 2.158400 1.089391 10 C 4.242470 3.707298 1.491865 2.573762 3.803920 11 H 4.830751 4.545128 2.182791 2.764542 4.109180 12 H 4.903339 4.234489 2.175830 3.303037 4.534640 13 C 3.803935 2.573750 2.410780 3.707345 4.242518 14 H 4.534643 3.303073 2.875775 4.234415 4.903292 15 H 4.109218 2.764525 3.364592 4.545215 4.830844 16 C 2.414311 1.395913 1.421225 2.441082 2.795806 17 S 4.600948 3.744734 2.576097 3.744894 4.601031 18 O 4.504940 3.899668 3.124988 3.900099 4.505155 19 O 6.005896 5.049116 3.827711 5.049196 6.005945 6 7 8 9 10 6 H 0.000000 7 H 2.486619 0.000000 8 H 4.312264 4.997682 0.000000 9 H 2.483621 4.312265 2.486620 0.000000 10 C 5.323741 4.556359 2.854852 4.698472 0.000000 11 H 5.893232 5.471534 2.623988 4.824356 1.096031 12 H 5.986047 4.994193 3.536522 5.445464 1.105056 13 C 4.698478 2.854812 4.556417 5.323806 2.523291 14 H 5.445485 3.536605 4.994097 5.985992 2.738447 15 H 4.824379 2.623902 5.471641 5.893354 3.583387 16 C 3.400135 2.160959 3.431122 3.884679 2.410766 17 S 5.563160 4.273330 4.273584 5.563297 1.866752 18 O 5.330733 4.404554 4.405241 5.331082 2.802014 19 O 6.966019 5.453630 5.453767 6.966109 2.744402 11 12 13 14 15 11 H 0.000000 12 H 1.744855 0.000000 13 C 3.583386 2.738442 0.000000 14 H 3.810658 2.487994 1.105054 0.000000 15 H 4.612774 3.810648 1.096033 1.744858 0.000000 16 C 3.364561 2.875826 1.491866 2.175827 2.182794 17 S 2.549627 2.461480 1.866721 2.461498 2.549580 18 O 3.167520 3.687865 2.801796 3.687732 3.167164 19 O 3.237739 2.891924 2.744448 2.892035 3.237799 16 17 18 19 16 C 0.000000 17 S 2.576036 0.000000 18 O 3.124796 1.448521 0.000000 19 O 3.827700 1.444571 2.450450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064835 0.7374018 0.6783899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5452348806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000206 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723343070038E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.18D-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 -0.000501861 0.000409598 -0.003534377 2 6 0.001056525 -0.000769498 -0.001651687 3 6 0.003529978 0.000423068 0.008520867 4 6 0.001059812 0.000769249 -0.001648201 5 6 -0.000499678 -0.000408050 -0.003532421 6 1 -0.000054903 -0.000019802 -0.000379134 7 1 -0.000050759 -0.000063863 -0.000284452 8 1 -0.000050188 0.000063874 -0.000283815 9 1 -0.000054544 0.000020053 -0.000378708 10 6 0.008309897 -0.002953744 0.015015828 11 1 0.000933982 -0.000534014 0.002392763 12 1 -0.000024977 0.001392255 0.000994745 13 6 0.008308901 0.002941952 0.015013664 14 1 -0.000024949 -0.001392599 0.000993568 15 1 0.000933733 0.000532134 0.002392254 16 6 0.003529218 -0.000428547 0.008519759 17 16 -0.015442672 -0.000000668 -0.024703111 18 8 -0.004922699 0.000015448 -0.012684375 19 8 -0.006034815 0.000003154 -0.004763167 ------------------------------------------------------------------- Cartesian Forces: Max 0.024703111 RMS 0.005810666 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 = 0.000001351 at pt 33 Maximum DWI gradient std dev = 0.002357670 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 = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 4.39718 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909895 -0.699072 0.407388 2 6 0 -1.821274 -1.411611 -0.115592 3 6 0 -0.711087 0.711187 -0.585832 4 6 0 -1.821464 1.411637 -0.115044 5 6 0 -2.910009 0.698747 0.407618 6 1 0 -3.752122 -1.242260 0.834552 7 1 0 -1.822076 -2.499600 -0.101969 8 1 0 -1.822419 2.499620 -0.101012 9 1 0 -3.752346 1.241655 0.834923 10 6 0 0.666565 1.260288 -0.764601 11 1 0 0.778661 2.301560 -0.437722 12 1 0 0.993255 1.261896 -1.821053 13 6 0 0.666647 -1.259749 -0.765398 14 1 0 0.993261 -1.260672 -1.821871 15 1 0 0.778826 -2.301221 -0.439178 16 6 0 -0.711023 -0.710835 -0.586185 17 16 0 1.627886 -0.000021 0.184455 18 8 0 1.370294 -0.000686 1.609199 19 8 0 3.020855 0.000221 -0.196776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402254 0.000000 3 C 2.794651 2.441294 0.000000 4 C 2.431606 2.823249 1.394708 0.000000 5 C 1.397819 2.431605 2.412956 1.402255 0.000000 6 H 1.089435 2.158617 3.883470 3.416481 2.158456 7 H 2.164416 1.088074 3.431847 3.911259 3.416533 8 H 3.416533 3.911258 2.160694 1.088073 2.164416 9 H 2.158455 3.416480 3.398411 2.158619 1.089435 10 C 4.243079 3.708046 1.493786 2.575873 3.805432 11 H 4.829435 4.544345 2.184163 2.767081 4.109732 12 H 4.903664 4.240025 2.175737 3.294773 4.529854 13 C 3.805448 2.575861 2.411428 3.708094 4.243128 14 H 4.529858 3.294811 2.884583 4.239949 4.903617 15 H 4.109770 2.767062 3.363919 4.544435 4.829531 16 C 2.412957 1.394706 1.422022 2.441299 2.794656 17 S 4.596719 3.738893 2.563192 3.739050 4.596800 18 O 4.500234 3.892521 3.107582 3.892941 4.500444 19 O 6.002318 5.044410 3.818930 5.044485 6.002365 6 7 8 9 10 6 H 0.000000 7 H 2.486575 0.000000 8 H 4.312852 4.999220 0.000000 9 H 2.483914 4.312852 2.486577 0.000000 10 C 5.323987 4.557321 2.858555 4.699532 0.000000 11 H 5.891123 5.470621 2.630251 4.824214 1.097116 12 H 5.986789 5.003018 3.523992 5.438322 1.105811 13 C 4.699539 2.858515 4.557380 5.324053 2.520037 14 H 5.438344 3.524078 5.002919 5.986733 2.753141 15 H 4.824238 2.630162 5.470731 5.891249 3.578107 16 C 3.398410 2.160691 3.431852 3.883479 2.411412 17 S 5.559701 4.269915 4.270164 5.559835 1.847491 18 O 5.327357 4.400442 4.401109 5.327696 2.778528 19 O 6.962803 5.450878 5.451006 6.962888 2.729995 11 12 13 14 15 11 H 0.000000 12 H 1.743719 0.000000 13 C 3.578105 2.753139 0.000000 14 H 3.827717 2.522568 1.105809 0.000000 15 H 4.602781 3.827710 1.097118 1.743722 0.000000 16 C 3.363885 2.884637 1.493786 2.175735 2.184168 17 S 2.530921 2.453009 1.847461 2.453025 2.530878 18 O 3.136917 3.674628 2.778321 3.674501 3.136581 19 O 3.222057 2.888124 2.730046 2.888238 3.222125 16 17 18 19 16 C 0.000000 17 S 2.563130 0.000000 18 O 3.107394 1.447843 0.000000 19 O 3.818920 1.444195 2.446610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3226542 0.7400832 0.6792549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8967209126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000159 0.000000 0.000661 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748630852423E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.95D-09 Max=6.82D-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 -0.000498966 0.000264802 -0.003620356 2 6 0.000933582 -0.000688055 -0.001173631 3 6 0.003342798 0.000362964 0.007925999 4 6 0.000936914 0.000687508 -0.001170131 5 6 -0.000496830 -0.000263206 -0.003618381 6 1 -0.000098371 -0.000005311 -0.000442431 7 1 -0.000048264 -0.000056315 -0.000274864 8 1 -0.000047697 0.000056319 -0.000274263 9 1 -0.000098019 0.000005583 -0.000442037 10 6 0.005665630 -0.000253658 0.012241257 11 1 0.000626906 -0.000340178 0.002130950 12 1 -0.000035660 0.001390817 0.000905701 13 6 0.005664421 0.000243289 0.012237356 14 1 -0.000035673 -0.001391157 0.000904479 15 1 0.000626686 0.000338440 0.002130370 16 6 0.003341916 -0.000368429 0.007924645 17 16 -0.010177715 -0.000000184 -0.019286096 18 8 -0.005028013 0.000013856 -0.010519115 19 8 -0.004573646 0.000002914 -0.005579451 ------------------------------------------------------------------- Cartesian Forces: Max 0.019286096 RMS 0.004634193 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 = 0.000000896 at pt 33 Maximum DWI gradient std dev = 0.002852165 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 = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 4.64109 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910586 -0.698792 0.402803 2 6 0 -1.820191 -1.412416 -0.116778 3 6 0 -0.707074 0.711584 -0.576298 4 6 0 -1.820377 1.412441 -0.116226 5 6 0 -2.910697 0.698470 0.403035 6 1 0 -3.753948 -1.242254 0.827477 7 1 0 -1.822780 -2.500406 -0.105896 8 1 0 -1.823115 2.500426 -0.104930 9 1 0 -3.754167 1.241654 0.827854 10 6 0 0.672299 1.261244 -0.750667 11 1 0 0.785936 2.298248 -0.407675 12 1 0 0.992707 1.282529 -1.809285 13 6 0 0.672379 -1.260716 -0.751469 14 1 0 0.992712 -1.281308 -1.810121 15 1 0 0.786097 -2.297934 -0.409141 16 6 0 -0.707012 -0.711238 -0.576654 17 16 0 1.624170 -0.000021 0.176488 18 8 0 1.365615 -0.000673 1.600283 19 8 0 3.017218 0.000223 -0.202372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402920 0.000000 3 C 2.793432 2.441632 0.000000 4 C 2.432129 2.824858 1.393668 0.000000 5 C 1.397262 2.432129 2.411477 1.402920 0.000000 6 H 1.089477 2.158701 3.882205 3.417116 2.158155 7 H 2.165158 1.088048 3.432632 3.912862 3.416926 8 H 3.416926 3.912861 2.160484 1.088047 2.165158 9 H 2.158154 3.417115 3.396673 2.158702 1.089477 10 C 4.243736 3.709822 1.495058 2.576589 3.805996 11 H 4.827360 4.543738 2.185181 2.768116 4.108727 12 H 4.904555 4.247317 2.176118 3.285843 4.524605 13 C 3.806013 2.576577 2.413202 3.709870 4.243787 14 H 4.524609 3.285882 2.895377 4.247239 4.904507 15 H 4.108768 2.768096 3.363733 4.543830 4.827459 16 C 2.411479 1.393666 1.422822 2.441637 2.793438 17 S 4.593856 3.734232 2.551033 3.734386 4.593935 18 O 4.495245 3.884672 3.088828 3.885079 4.495448 19 O 5.999476 5.040179 3.810014 5.040249 5.999520 6 7 8 9 10 6 H 0.000000 7 H 2.486673 0.000000 8 H 4.313369 5.000832 0.000000 9 H 2.483908 4.313369 2.486675 0.000000 10 C 5.324444 4.559733 2.860007 4.699543 0.000000 11 H 5.888235 5.470243 2.634327 4.822391 1.098151 12 H 5.988136 5.013891 3.509552 5.430375 1.106248 13 C 4.699551 2.859968 4.559791 5.324511 2.521960 14 H 5.430399 3.509641 5.013788 5.988080 2.773027 15 H 4.822416 2.634235 5.470356 5.888364 3.577336 16 C 3.396673 2.160481 3.432637 3.882213 2.413185 17 S 5.557975 4.267685 4.267928 5.558106 1.832066 18 O 5.324348 4.396087 4.396732 5.324677 2.756826 19 O 6.960821 5.448673 5.448792 6.960902 2.718354 11 12 13 14 15 11 H 0.000000 12 H 1.743258 0.000000 13 C 3.577334 2.773027 0.000000 14 H 3.850044 2.563837 1.106246 0.000000 15 H 4.596182 3.850039 1.098153 1.743262 0.000000 16 C 3.363697 2.895432 1.495060 2.176116 2.185186 17 S 2.515139 2.446830 1.832038 2.446845 2.515100 18 O 3.106922 3.662079 2.756633 3.661958 3.106611 19 O 3.209624 2.885329 2.718409 2.885447 3.209701 16 17 18 19 16 C 0.000000 17 S 2.550972 0.000000 18 O 3.088647 1.447081 0.000000 19 O 3.810006 1.443647 2.444864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3369434 0.7426590 0.6798372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2045097395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.000081 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769490850208E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.09D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.45D-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 -0.000595470 0.000166012 -0.003631038 2 6 0.000785490 -0.000571152 -0.000729196 3 6 0.002990516 0.000297189 0.007172892 4 6 0.000788826 0.000570340 -0.000725694 5 6 -0.000593397 -0.000164424 -0.003629071 6 1 -0.000140746 0.000005126 -0.000493923 7 1 -0.000042954 -0.000045147 -0.000245322 8 1 -0.000042396 0.000045140 -0.000244751 9 1 -0.000140404 -0.000004838 -0.000493559 10 6 0.003553161 0.001674602 0.009818671 11 1 0.000359907 -0.000196529 0.001847089 12 1 -0.000073266 0.001346867 0.000805941 13 6 0.003551921 -0.001683384 0.009813824 14 1 -0.000073300 -0.001347180 0.000804733 15 1 0.000359731 0.000194974 0.001846496 16 6 0.002989543 -0.000302523 0.007171361 17 16 -0.005720255 0.000000132 -0.014574712 18 8 -0.004787725 0.000012230 -0.008352066 19 8 -0.003169182 0.000002564 -0.006161675 ------------------------------------------------------------------- Cartesian Forces: Max 0.014574712 RMS 0.003683016 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 = 0.000000435 at pt 33 Maximum DWI gradient std dev = 0.003461515 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 = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 4.88491 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911635 -0.698576 0.397338 2 6 0 -1.819142 -1.413193 -0.117576 3 6 0 -0.702879 0.711956 -0.566083 4 6 0 -1.819323 1.413217 -0.117018 5 6 0 -2.911744 0.698256 0.397574 6 1 0 -3.756884 -1.242117 0.818237 7 1 0 -1.823514 -2.501177 -0.109892 8 1 0 -1.823839 2.501196 -0.108916 9 1 0 -3.757096 1.241521 0.818620 10 6 0 0.676453 1.264592 -0.737242 11 1 0 0.790516 2.296565 -0.376637 12 1 0 0.991364 1.306003 -1.797042 13 6 0 0.676531 -1.264077 -0.738051 14 1 0 0.991368 -1.304787 -1.797898 15 1 0 0.790675 -2.296276 -0.378114 16 6 0 -0.702818 -0.711618 -0.566441 17 16 0 1.621932 -0.000021 0.169335 18 8 0 1.360496 -0.000660 1.591928 19 8 0 3.014334 0.000226 -0.209577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403337 0.000000 3 C 2.792201 2.442020 0.000000 4 C 2.432566 2.826410 1.392793 0.000000 5 C 1.396832 2.432565 2.409960 1.403337 0.000000 6 H 1.089513 2.158670 3.880940 3.417548 2.157838 7 H 2.165793 1.088020 3.433389 3.914402 3.417328 8 H 3.417329 3.914401 2.160308 1.088019 2.165794 9 H 2.157837 3.417548 3.395009 2.158671 1.089513 10 C 4.244488 3.712481 1.495746 2.575978 3.805745 11 H 4.824503 4.543097 2.185658 2.767484 4.106180 12 H 4.905817 4.256005 2.176835 3.276269 4.518843 13 C 3.805763 2.575968 2.416000 3.712529 4.244539 14 H 4.518848 3.276310 2.907764 4.255924 4.905768 15 H 4.106223 2.767464 3.363851 4.543192 4.824605 16 C 2.409961 1.392791 1.423575 2.442026 2.792207 17 S 4.592733 3.731001 2.540177 3.731150 4.592809 18 O 4.490571 3.876564 3.069584 3.876956 4.490767 19 O 5.997814 5.036736 3.801490 5.036799 5.997855 6 7 8 9 10 6 H 0.000000 7 H 2.486881 0.000000 8 H 4.313776 5.002373 0.000000 9 H 2.483638 4.313776 2.486883 0.000000 10 C 5.325184 4.563378 2.859272 4.698680 0.000000 11 H 5.884627 5.470158 2.635981 4.818976 1.099097 12 H 5.989863 5.026393 3.493368 5.421597 1.106372 13 C 4.698690 2.859235 4.563435 5.325251 2.528670 14 H 5.421622 3.493462 5.026286 5.989805 2.797476 15 H 4.819004 2.635888 5.470273 5.884760 3.580755 16 C 3.395008 2.160305 3.433394 3.880949 2.415982 17 S 5.558376 4.266714 4.266948 5.558502 1.820731 18 O 5.322348 4.391661 4.392282 5.322665 2.737482 19 O 6.960547 5.447176 5.447283 6.960622 2.709749 11 12 13 14 15 11 H 0.000000 12 H 1.743302 0.000000 13 C 3.580752 2.797480 0.000000 14 H 3.876862 2.610790 1.106370 0.000000 15 H 4.592841 3.876860 1.099099 1.743306 0.000000 16 C 3.363813 2.907821 1.495749 2.176833 2.185664 17 S 2.502728 2.443348 1.820706 2.443364 2.502694 18 O 3.078533 3.650855 2.737304 3.650742 3.078248 19 O 3.201007 2.884008 2.709810 2.884131 3.201091 16 17 18 19 16 C 0.000000 17 S 2.540118 0.000000 18 O 3.069410 1.446416 0.000000 19 O 3.801485 1.443037 2.445527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490319 0.7449724 0.6800650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4545500325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000017 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786867845570E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 -0.000780958 0.000103083 -0.003574645 2 6 0.000605832 -0.000437183 -0.000350393 3 6 0.002530941 0.000231417 0.006326638 4 6 0.000609105 0.000436171 -0.000346890 5 6 -0.000778967 -0.000101556 -0.003572702 6 1 -0.000177315 0.000011021 -0.000527118 7 1 -0.000035649 -0.000032732 -0.000197042 8 1 -0.000035109 0.000032710 -0.000196491 9 1 -0.000176990 -0.000010726 -0.000526780 10 6 0.002079078 0.002686507 0.007904946 11 1 0.000164568 -0.000111834 0.001566220 12 1 -0.000112616 0.001248499 0.000711209 13 6 0.002077969 -0.002693727 0.007899982 14 1 -0.000112648 -0.001248774 0.000710078 15 1 0.000164445 0.000110486 0.001565674 16 6 0.002529938 -0.000236481 0.006325053 17 16 -0.002393031 0.000000332 -0.010848873 18 8 -0.004170788 0.000010693 -0.006422315 19 8 -0.001987805 0.000002095 -0.006446551 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848873 RMS 0.002980980 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 = 0.000000106 at pt 32 Maximum DWI gradient std dev = 0.004211431 at pt 36 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 5.12880 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913264 -0.698407 0.391020 2 6 0 -1.818247 -1.413876 -0.117919 3 6 0 -0.698780 0.712283 -0.555532 4 6 0 -1.818422 1.413898 -0.117355 5 6 0 -2.913369 0.698089 0.391259 6 1 0 -3.761091 -1.241897 0.806845 7 1 0 -1.824221 -2.501843 -0.113448 8 1 0 -1.824535 2.501861 -0.112461 9 1 0 -3.761296 1.241308 0.807235 10 6 0 0.679250 1.269611 -0.724335 11 1 0 0.792669 2.296024 -0.345560 12 1 0 0.989116 1.331156 -1.784525 13 6 0 0.679326 -1.269108 -0.725153 14 1 0 0.989119 -1.329944 -1.785403 15 1 0 0.792826 -2.295760 -0.347049 16 6 0 -0.698721 -0.711954 -0.555893 17 16 0 1.621134 -0.000021 0.163044 18 8 0 1.355503 -0.000647 1.584395 19 8 0 3.012299 0.000229 -0.218280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.791047 2.442389 0.000000 4 C 2.432890 2.827774 1.392070 0.000000 5 C 1.396497 2.432890 2.408530 1.403559 0.000000 6 H 1.089542 2.158566 3.879773 3.417799 2.157520 7 H 2.166306 1.087993 3.434045 3.915747 3.417681 8 H 3.417681 3.915746 2.160145 1.087992 2.166307 9 H 2.157519 3.417799 3.393524 2.158567 1.089542 10 C 4.245382 3.715688 1.496020 2.574414 3.805010 11 H 4.821110 4.542253 2.185576 2.765506 4.102562 12 H 4.907208 4.265450 2.177709 3.266277 4.512670 13 C 3.805029 2.574405 2.419475 3.715735 4.245433 14 H 4.512676 3.266320 2.921006 4.265365 4.907157 15 H 4.102607 2.765488 3.364027 4.542349 4.821215 16 C 2.408532 1.392068 1.424237 2.442394 2.791054 17 S 4.593526 3.729245 2.530954 3.729388 4.593599 18 O 4.487024 3.868821 3.050842 3.869198 4.487213 19 O 5.997636 5.034276 3.793794 5.034333 5.997674 6 7 8 9 10 6 H 0.000000 7 H 2.487141 0.000000 8 H 4.314058 5.003705 0.000000 9 H 2.483204 4.314058 2.487143 0.000000 10 C 5.326238 4.567759 2.856881 4.697335 0.000000 11 H 5.880616 5.470056 2.635614 4.814557 1.099935 12 H 5.991683 5.039766 3.476058 5.412181 1.106258 13 C 4.697347 2.856846 4.567814 5.326305 2.538720 14 H 5.412208 3.476156 5.039655 5.991623 2.824814 15 H 4.814588 2.635522 5.470172 5.880752 3.587077 16 C 3.393524 2.160142 3.434050 3.879783 2.419458 17 S 5.561032 4.266853 4.267077 5.561153 1.812885 18 O 5.322107 4.387403 4.387996 5.322411 2.720498 19 O 6.962224 5.446401 5.446497 6.962295 2.703802 11 12 13 14 15 11 H 0.000000 12 H 1.743611 0.000000 13 C 3.587074 2.824821 0.000000 14 H 3.906326 2.661101 1.106256 0.000000 15 H 4.591784 3.906327 1.099936 1.743615 0.000000 16 C 3.363987 2.921066 1.496023 2.177708 2.185583 17 S 2.493361 2.442233 1.812865 2.442250 2.493333 18 O 3.052246 3.641093 2.720335 3.640990 3.051988 19 O 3.195877 2.884053 2.703867 2.884180 3.195967 16 17 18 19 16 C 0.000000 17 S 2.530898 0.000000 18 O 3.050676 1.445960 0.000000 19 O 3.793791 1.442480 2.448389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3592043 0.7468911 0.6799106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6450854584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000115 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801555464339E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.001018754 0.000064839 -0.003472318 2 6 0.000401973 -0.000305985 -0.000056983 3 6 0.002034390 0.000173241 0.005474044 4 6 0.000405098 0.000304851 -0.000053486 5 6 -0.001016881 -0.000063409 -0.003470407 6 1 -0.000204623 0.000013108 -0.000540297 7 1 -0.000028225 -0.000021544 -0.000137677 8 1 -0.000027713 0.000021507 -0.000137138 9 1 -0.000204318 -0.000012817 -0.000539975 10 6 0.001169846 0.002923801 0.006482787 11 1 0.000047497 -0.000075461 0.001309169 12 1 -0.000137236 0.001103819 0.000628167 13 6 0.001168948 -0.002929646 0.006478330 14 1 -0.000137247 -0.001104056 0.000627167 15 1 0.000047422 0.000074319 0.001308711 16 6 0.002033409 -0.000177908 0.005472525 17 16 -0.000186631 0.000000494 -0.008081663 18 8 -0.003228803 0.000009308 -0.004848924 19 8 -0.001118152 0.000001539 -0.006442031 ------------------------------------------------------------------- Cartesian Forces: Max 0.008081663 RMS 0.002471800 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 = 0.000000054 at pt 73 Maximum DWI gradient std dev = 0.005033329 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.37282 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915688 -0.698270 0.383853 2 6 0 -1.817632 -1.414422 -0.117802 3 6 0 -0.695003 0.712556 -0.544890 4 6 0 -1.817801 1.414442 -0.117231 5 6 0 -2.915790 0.697955 0.384096 6 1 0 -3.766653 -1.241654 0.793417 7 1 0 -1.824884 -2.502367 -0.116107 8 1 0 -1.825185 2.502384 -0.115106 9 1 0 -3.766851 1.241072 0.793814 10 6 0 0.681062 1.275426 -0.711784 11 1 0 0.793112 2.295984 -0.315064 12 1 0 0.986098 1.356702 -1.771783 13 6 0 0.681137 -1.274934 -0.712610 14 1 0 0.986101 -1.355494 -1.772683 15 1 0 0.793268 -2.295746 -0.316564 16 6 0 -0.694945 -0.712236 -0.545253 17 16 0 1.621570 -0.000020 0.157537 18 8 0 1.351327 -0.000633 1.577767 19 8 0 3.011038 0.000231 -0.228288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403659 0.000000 3 C 2.790061 2.442691 0.000000 4 C 2.433103 2.828864 1.391478 0.000000 5 C 1.396225 2.433103 2.407306 1.403660 0.000000 6 H 1.089564 2.158437 3.878794 3.417916 2.157220 7 H 2.166698 1.087970 3.434562 3.916815 3.417944 8 H 3.417944 3.916814 2.159979 1.087969 2.166699 9 H 2.157219 3.417916 3.392301 2.158438 1.089564 10 C 4.246470 3.719082 1.496072 2.572379 3.804178 11 H 4.817597 4.541147 2.185074 2.762811 4.098594 12 H 4.908524 4.275007 2.178598 3.256183 4.506272 13 C 3.804198 2.572373 2.423222 3.719127 4.246520 14 H 4.506279 3.256228 2.934351 4.274919 4.908472 15 H 4.098642 2.762795 3.364070 4.541245 4.817704 16 C 2.407308 1.391476 1.424792 2.442697 2.790068 17 S 4.596246 3.728868 2.523426 3.729004 4.596317 18 O 4.485481 3.862131 3.033443 3.862490 4.485661 19 O 5.999058 5.032843 3.787134 5.032893 5.999093 6 7 8 9 10 6 H 0.000000 7 H 2.487388 0.000000 8 H 4.314224 5.004751 0.000000 9 H 2.482726 4.314224 2.487390 0.000000 10 C 5.327616 4.572342 2.853546 4.695949 0.000000 11 H 5.876655 5.469704 2.634020 4.809960 1.100673 12 H 5.993359 5.053246 3.458393 5.402424 1.106007 13 C 4.695962 2.853515 4.572394 5.327682 2.550360 14 H 5.402453 3.458496 5.053129 5.993297 2.853120 15 H 4.809994 2.633931 5.469820 5.876794 3.594726 16 C 3.392302 2.159976 3.434567 3.878804 2.423206 17 S 5.565873 4.267864 4.268077 5.565989 1.807494 18 O 5.324383 4.383628 4.384192 5.324674 2.705480 19 O 6.965863 5.446257 5.446341 6.965928 2.699755 11 12 13 14 15 11 H 0.000000 12 H 1.743997 0.000000 13 C 3.594723 2.853130 0.000000 14 H 3.936393 2.712196 1.106005 0.000000 15 H 4.591730 3.936397 1.100674 1.744001 0.000000 16 C 3.364029 2.934414 1.496074 2.178596 2.185081 17 S 2.486228 2.442703 1.807477 2.442720 2.486205 18 O 3.028013 3.632524 2.705332 3.632430 3.027782 19 O 3.193307 2.884921 2.699824 2.885050 3.193400 16 17 18 19 16 C 0.000000 17 S 2.523372 0.000000 18 O 3.033286 1.445712 0.000000 19 O 3.787134 1.442041 2.452850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681170 0.7483319 0.6793781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7833838479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000195 0.000000 0.000596 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814082678402E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 -0.001262277 0.000041946 -0.003346303 2 6 0.000189784 -0.000191479 0.000148653 3 6 0.001556871 0.000127652 0.004686006 4 6 0.000192682 0.000190313 0.000152115 5 6 -0.001260534 -0.000040644 -0.003344400 6 1 -0.000221802 0.000012846 -0.000536899 7 1 -0.000022915 -0.000012817 -0.000078004 8 1 -0.000022445 0.000012764 -0.000077474 9 1 -0.000221523 -0.000012566 -0.000536585 10 6 0.000649425 0.002683065 0.005423589 11 1 -0.000008991 -0.000067483 0.001084049 12 1 -0.000144827 0.000934545 0.000555478 13 6 0.000648748 -0.002687775 0.005419965 14 1 -0.000144812 -0.000934756 0.000554637 15 1 -0.000009029 0.000066535 0.001083701 16 6 0.001555976 -0.000131834 0.004684618 17 16 0.001143116 0.000000641 -0.006053615 18 8 -0.002069962 0.000008087 -0.003605290 19 8 -0.000547488 0.000000961 -0.006214244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214244 RMS 0.002086734 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005785300 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 = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 5.61692 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919080 -0.698152 0.375813 2 6 0 -1.817422 -1.414815 -0.117268 3 6 0 -0.691704 0.712780 -0.534279 4 6 0 -1.817584 1.414831 -0.116688 5 6 0 -2.919178 0.697840 0.376061 6 1 0 -3.773606 -1.241436 0.778071 7 1 0 -1.825545 -2.502740 -0.117587 8 1 0 -1.825833 2.502755 -0.116570 9 1 0 -3.773795 1.240862 0.778478 10 6 0 0.682204 1.281321 -0.699432 11 1 0 0.792572 2.295934 -0.285550 12 1 0 0.982518 1.381529 -1.758845 13 6 0 0.682277 -1.280839 -0.700266 14 1 0 0.982521 -1.380326 -1.759766 15 1 0 0.792727 -2.295720 -0.287061 16 6 0 -0.691649 -0.712469 -0.534645 17 16 0 1.623003 -0.000020 0.152726 18 8 0 1.348694 -0.000619 1.572077 19 8 0 3.010388 0.000232 -0.239405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403704 0.000000 3 C 2.789301 2.442907 0.000000 4 C 2.433218 2.829646 1.390994 0.000000 5 C 1.395991 2.433218 2.406362 1.403705 0.000000 6 H 1.089580 2.158320 3.878059 3.417949 2.156954 7 H 2.166980 1.087956 3.434937 3.917579 3.418104 8 H 3.418104 3.917579 2.159801 1.087955 2.166981 9 H 2.156954 3.417949 3.391384 2.158321 1.089580 10 C 4.247789 3.722391 1.496041 2.570283 3.803562 11 H 4.814386 4.539829 2.184335 2.760031 4.094963 12 H 4.909614 4.284155 2.179406 3.246284 4.499832 13 C 3.803584 2.570279 2.426910 3.722433 4.247838 14 H 4.499839 3.246332 2.947192 4.284063 4.909560 15 H 4.095014 2.760018 3.363885 4.539927 4.814495 16 C 2.406365 1.390992 1.425249 2.442913 2.789309 17 S 4.600835 3.729755 2.517524 3.729883 4.600901 18 O 4.486813 3.857217 3.018095 3.857557 4.486984 19 O 6.002069 5.032398 3.781555 5.032441 6.002100 6 7 8 9 10 6 H 0.000000 7 H 2.487575 0.000000 8 H 4.314298 5.005495 0.000000 9 H 2.482298 4.314298 2.487578 0.000000 10 C 5.329311 4.576731 2.849891 4.694868 0.000000 11 H 5.873181 5.469005 2.631990 4.805938 1.101326 12 H 5.994715 5.066211 3.441083 5.392617 1.105707 13 C 4.694883 2.849864 4.576779 5.329376 2.562161 14 H 5.392648 3.441192 5.066089 5.994652 2.880775 15 H 4.805977 2.631905 5.469121 5.873322 3.602428 16 C 3.391385 2.159798 3.434942 3.878069 2.426896 17 S 5.572752 4.269562 4.269762 5.572862 1.803638 18 O 5.329918 4.380795 4.381327 5.330194 2.692087 19 O 6.971339 5.446646 5.446719 6.971398 2.696897 11 12 13 14 15 11 H 0.000000 12 H 1.744367 0.000000 13 C 3.602425 2.880789 0.000000 14 H 3.965385 2.761855 1.105705 0.000000 15 H 4.591655 3.965392 1.101327 1.744370 0.000000 16 C 3.363844 2.947258 1.496044 2.179403 2.184343 17 S 2.480546 2.443973 1.803624 2.443990 2.480527 18 O 3.005696 3.624840 2.691954 3.624755 3.005492 19 O 3.192349 2.885990 2.696968 2.886118 3.192443 16 17 18 19 16 C 0.000000 17 S 2.517474 0.000000 18 O 3.017947 1.445615 0.000000 19 O 3.781558 1.441736 2.458190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763711 0.7492409 0.6784793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8773975965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000258 0.000000 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 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) = -0.824819302773E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.001472224 0.000027868 -0.003211652 2 6 -0.000014370 -0.000100492 0.000274829 3 6 0.001131706 0.000094619 0.004002888 4 6 -0.000011761 0.000099369 0.000278232 5 6 -0.001470629 -0.000026701 -0.003209750 6 1 -0.000229804 0.000011668 -0.000522653 7 1 -0.000021262 -0.000006524 -0.000027443 8 1 -0.000020843 0.000006458 -0.000026921 9 1 -0.000229554 -0.000011406 -0.000522338 10 6 0.000350299 0.002236579 0.004599328 11 1 -0.000029730 -0.000069943 0.000890750 12 1 -0.000141030 0.000763375 0.000489065 13 6 0.000349812 -0.002240391 0.004596621 14 1 -0.000140992 -0.000763570 0.000488391 15 1 -0.000029746 0.000069171 0.000890514 16 6 0.001130923 -0.000098274 0.004001661 17 16 0.001878428 0.000000772 -0.004535140 18 8 -0.000819035 0.000007001 -0.002607708 19 8 -0.000210191 0.000000423 -0.005848673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005848673 RMS 0.001787088 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006356630 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.86101 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923525 -0.698044 0.366895 2 6 0 -1.817721 -1.415056 -0.116398 3 6 0 -0.688993 0.712959 -0.523766 4 6 0 -1.817876 1.415069 -0.115808 5 6 0 -2.923619 0.697736 0.367148 6 1 0 -3.781910 -1.241271 0.760958 7 1 0 -1.826308 -2.502972 -0.117837 8 1 0 -1.826583 2.502984 -0.116803 9 1 0 -3.782091 1.240704 0.761375 10 6 0 0.682858 1.286819 -0.687251 11 1 0 0.791560 2.295596 -0.257441 12 1 0 0.978543 1.404739 -1.745838 13 6 0 0.682930 -1.286347 -0.688091 14 1 0 0.978547 -1.403540 -1.746777 15 1 0 0.791715 -2.295405 -0.258960 16 6 0 -0.688939 -0.712658 -0.524136 17 16 0 1.625225 -0.000019 0.148577 18 8 0 1.348301 -0.000605 1.567412 19 8 0 3.010172 0.000232 -0.251419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403738 0.000000 3 C 2.788789 2.443036 0.000000 4 C 2.433252 2.830126 1.390599 0.000000 5 C 1.395780 2.433252 2.405725 1.403738 0.000000 6 H 1.089589 2.158238 3.877585 3.417937 2.156733 7 H 2.167168 1.087951 3.435183 3.918051 3.418162 8 H 3.418162 3.918050 2.159611 1.087950 2.167168 9 H 2.156732 3.417937 3.390775 2.158239 1.089589 10 C 4.249342 3.725439 1.496000 2.568397 3.803347 11 H 4.811812 4.538411 2.183507 2.757633 4.092166 12 H 4.910343 4.292483 2.180067 3.236829 4.493487 13 C 3.803369 2.568396 2.430309 3.725478 4.249389 14 H 4.493495 3.236878 2.959056 4.292388 4.910288 15 H 4.092220 2.757624 3.363461 4.538510 4.811923 16 C 2.405727 1.390597 1.425618 2.443042 2.788797 17 S 4.607172 3.731812 2.513163 3.731932 4.607235 18 O 4.491788 3.854812 3.005456 3.855132 4.491949 19 O 6.006552 5.032874 3.777033 5.032912 6.006580 6 7 8 9 10 6 H 0.000000 7 H 2.487680 0.000000 8 H 4.314304 5.005957 0.000000 9 H 2.481975 4.314303 2.487682 0.000000 10 C 5.331294 4.580683 2.846359 4.694296 0.000000 11 H 5.870536 5.467996 2.630106 4.803027 1.101901 12 H 5.995607 5.078167 3.424708 5.382997 1.105415 13 C 4.694313 2.846338 4.580727 5.331356 2.573166 14 H 5.383030 3.424822 5.078041 5.995542 2.906554 15 H 4.803069 2.630027 5.468110 5.870677 3.609378 16 C 3.390776 2.159609 3.435187 3.877596 2.430297 17 S 5.581472 4.271865 4.272052 5.581575 1.800726 18 O 5.339352 4.379503 4.380003 5.339613 2.680257 19 O 6.978439 5.447515 5.447576 6.978493 2.694744 11 12 13 14 15 11 H 0.000000 12 H 1.744683 0.000000 13 C 3.609373 2.906571 0.000000 14 H 3.992079 2.808279 1.105413 0.000000 15 H 4.591001 3.992089 1.101901 1.744686 0.000000 16 C 3.363421 2.959125 1.496003 2.180064 2.183516 17 S 2.475822 2.445475 1.800715 2.445492 2.475808 18 O 2.985396 3.617919 2.680139 3.617844 2.985218 19 O 3.192330 2.886771 2.694814 2.886897 3.192422 16 17 18 19 16 C 0.000000 17 S 2.513117 0.000000 18 O 3.005319 1.445608 0.000000 19 O 3.777038 1.441553 2.463729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842951 0.7495805 0.6772291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9318144633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000307 0.000000 0.000526 Rot= 1.000000 0.000000 0.000138 0.000000 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) = -0.834093213368E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.001624956 0.000018376 -0.003076015 2 6 -0.000197974 -0.000034609 0.000334028 3 6 0.000774162 0.000070971 0.003438992 4 6 -0.000195692 0.000033568 0.000337358 5 6 -0.001623523 -0.000017331 -0.003074114 6 1 -0.000230312 0.000010494 -0.000502709 7 1 -0.000023507 -0.000002108 0.000008661 8 1 -0.000023144 0.000002038 0.000009170 9 1 -0.000230089 -0.000010255 -0.000502394 10 6 0.000162084 0.001759235 0.003933236 11 1 -0.000033933 -0.000071679 0.000727928 12 1 -0.000132079 0.000606939 0.000426404 13 6 0.000161729 -0.001762344 0.003931386 14 1 -0.000132023 -0.000607131 0.000425891 15 1 -0.000033941 0.000071061 0.000727792 16 6 0.000773487 -0.000074102 0.003437933 17 16 0.002240705 0.000000868 -0.003366911 18 8 0.000404863 0.000006032 -0.001791763 19 8 -0.000035858 -0.000000022 -0.005424872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005424872 RMS 0.001558841 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006620520 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.10504 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928981 -0.697945 0.357175 2 6 0 -1.818596 -1.415167 -0.115311 3 6 0 -0.686936 0.713100 -0.513424 4 6 0 -1.818744 1.415177 -0.114711 5 6 0 -2.929070 0.697640 0.357434 6 1 0 -3.791404 -1.241164 0.742343 7 1 0 -1.827307 -2.503086 -0.117044 8 1 0 -1.827568 2.503095 -0.115990 9 1 0 -3.791576 1.240605 0.742772 10 6 0 0.683101 1.291642 -0.675338 11 1 0 0.790358 2.294900 -0.231213 12 1 0 0.974284 1.425639 -1.733000 13 6 0 0.683172 -1.291180 -0.676183 14 1 0 0.974290 -1.424445 -1.733954 15 1 0 0.790512 -2.294730 -0.232737 16 6 0 -0.686884 -0.712808 -0.513797 17 16 0 1.628041 -0.000018 0.145101 18 8 0 1.350679 -0.000592 1.563888 19 8 0 3.010217 0.000232 -0.264072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.788505 2.443086 0.000000 4 C 2.433226 2.830344 1.390278 0.000000 5 C 1.395585 2.433226 2.405368 1.403782 0.000000 6 H 1.089594 2.158197 3.877347 3.417905 2.156556 7 H 2.167280 1.087955 3.435319 3.918273 3.418136 8 H 3.418136 3.918272 2.159416 1.087955 2.167281 9 H 2.156556 3.417906 3.390440 2.158198 1.089594 10 C 4.251079 3.728127 1.495970 2.566864 3.803581 11 H 4.810073 4.537034 2.182689 2.755885 4.090463 12 H 4.910592 4.299683 2.180534 3.227999 4.487323 13 C 3.803604 2.566865 2.433274 3.728163 4.251124 14 H 4.487332 3.228050 2.969590 4.299586 4.910536 15 H 4.090519 2.755879 3.362838 4.537131 4.810184 16 C 2.405371 1.390277 1.425909 2.443092 2.788513 17 S 4.615032 3.734939 2.510241 3.735051 4.615091 18 O 4.500882 3.855520 2.996073 3.855819 4.501034 19 O 6.012277 5.034175 3.773499 5.034208 6.012302 6 7 8 9 10 6 H 0.000000 7 H 2.487704 0.000000 8 H 4.314263 5.006181 0.000000 9 H 2.481770 4.314263 2.487706 0.000000 10 C 5.333490 4.584081 2.843228 4.694292 0.000000 11 H 5.868910 5.466797 2.628718 4.801490 1.102397 12 H 5.995910 5.088723 3.409693 5.373742 1.105166 13 C 4.694310 2.843212 4.584120 5.333548 2.582822 14 H 5.373777 3.409810 5.088594 5.995844 2.929606 15 H 4.801535 2.628645 5.466909 5.869050 3.615175 16 C 3.390441 2.159414 3.435323 3.877358 2.433264 17 S 5.591737 4.274751 4.274924 5.591833 1.798448 18 O 5.353033 4.380365 4.380832 5.353278 2.670142 19 O 6.986843 5.448839 5.448891 6.986891 2.693019 11 12 13 14 15 11 H 0.000000 12 H 1.744938 0.000000 13 C 3.615170 2.929626 0.000000 14 H 4.015669 2.850084 1.105165 0.000000 15 H 4.589630 4.015682 1.102397 1.744941 0.000000 16 C 3.362798 2.969662 1.495974 2.180530 2.182698 17 S 2.471836 2.446866 1.798439 2.446882 2.471825 18 O 2.967428 3.611824 2.670037 3.611757 2.967274 19 O 3.192861 2.886963 2.693087 2.887084 3.192948 16 17 18 19 16 C 0.000000 17 S 2.510198 0.000000 18 O 2.995945 1.445643 0.000000 19 O 3.773506 1.441469 2.468907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919502 0.7493428 0.6756584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9491069738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000347 0.000000 0.000474 Rot= 1.000000 0.000000 0.000141 0.000000 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) = -0.842230689832E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 -0.001714102 0.000011213 -0.002942841 2 6 -0.000353040 0.000008357 0.000340735 3 6 0.000487620 0.000053374 0.002990606 4 6 -0.000351077 -0.000009280 0.000343961 5 6 -0.001712820 -0.000010282 -0.002940950 6 1 -0.000225297 0.000009683 -0.000480394 7 1 -0.000028676 0.000000936 0.000029570 8 1 -0.000028367 -0.000001008 0.000030064 9 1 -0.000225103 -0.000009463 -0.000480076 10 6 0.000029306 0.001336812 0.003393974 11 1 -0.000032375 -0.000068601 0.000595186 12 1 -0.000121820 0.000474667 0.000368004 13 6 0.000029038 -0.001339388 0.003392852 14 1 -0.000121755 -0.000474860 0.000367635 15 1 -0.000032386 0.000068116 0.000595134 16 6 0.000487059 -0.000056018 0.002989684 17 16 0.002380336 0.000000895 -0.002457548 18 8 0.001501732 0.000005185 -0.001129707 19 8 0.000031726 -0.000000339 -0.005005889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005889 RMS 0.001395320 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006464866 at pt 47 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 6.34903 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935270 -0.697855 0.346833 2 6 0 -1.820057 -1.415179 -0.114155 3 6 0 -0.685543 0.713204 -0.503340 4 6 0 -1.820199 1.415186 -0.113543 5 6 0 -2.935355 0.697553 0.347099 6 1 0 -3.801788 -1.241110 0.722648 7 1 0 -1.828656 -2.503110 -0.115559 8 1 0 -1.828905 2.503116 -0.114485 9 1 0 -3.801951 1.240559 0.723090 10 6 0 0.682967 1.295677 -0.663832 11 1 0 0.789090 2.293907 -0.207241 12 1 0 0.969837 1.443835 -1.720588 13 6 0 0.683037 -1.295224 -0.664680 14 1 0 0.969846 -1.442649 -1.721555 15 1 0 0.789245 -2.293754 -0.208767 16 6 0 -0.685493 -0.712921 -0.503716 17 16 0 1.631262 -0.000016 0.142312 18 8 0 1.356024 -0.000579 1.561561 19 8 0 3.010364 0.000231 -0.277082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.788396 2.443072 0.000000 4 C 2.433161 2.830365 1.390023 0.000000 5 C 1.395408 2.433162 2.405232 1.403838 0.000000 6 H 1.089594 2.158192 3.877288 3.417867 2.156421 7 H 2.167337 1.087966 3.435369 3.918306 3.418052 8 H 3.418052 3.918305 2.159229 1.087966 2.167338 9 H 2.156421 3.417868 3.390314 2.158192 1.089594 10 C 4.252911 3.730418 1.495945 2.565723 3.804206 11 H 4.809210 4.535817 2.181935 2.754872 4.089882 12 H 4.910288 4.305590 2.180780 3.219894 4.481383 13 C 3.804229 2.565726 2.435739 3.730450 4.252953 14 H 4.481392 3.219945 2.978601 4.305493 4.910232 15 H 4.089938 2.754869 3.362078 4.535912 4.809318 16 C 2.405235 1.390022 1.426125 2.443078 2.788404 17 S 4.624070 3.738993 2.508612 3.739096 4.624125 18 O 4.514085 3.859613 2.990200 3.859891 4.514226 19 O 6.018900 5.036159 3.770842 5.036187 6.018922 6 7 8 9 10 6 H 0.000000 7 H 2.487667 0.000000 8 H 4.314196 5.006227 0.000000 9 H 2.481668 4.314196 2.487669 0.000000 10 C 5.335788 4.586898 2.840632 4.694793 0.000000 11 H 5.868321 5.465563 2.627978 4.801325 1.102815 12 H 5.995560 5.097652 3.396263 5.364965 1.104979 13 C 4.694812 2.840620 4.586933 5.335843 2.590901 14 H 5.365000 3.396382 5.097523 5.995493 2.949493 15 H 4.801372 2.627912 5.465671 5.868459 3.619723 16 C 3.390316 2.159228 3.435373 3.877299 2.435731 17 S 5.603136 4.278201 4.278361 5.603226 1.796651 18 O 5.370820 4.383786 4.384221 5.371049 2.661890 19 O 6.996127 5.450588 5.450632 6.996170 2.691567 11 12 13 14 15 11 H 0.000000 12 H 1.745140 0.000000 13 C 3.619718 2.949515 0.000000 14 H 4.035799 2.886484 1.104978 0.000000 15 H 4.587662 4.035814 1.102815 1.745142 0.000000 16 C 3.362039 2.978673 1.495948 2.180775 2.181944 17 S 2.468507 2.447976 1.796644 2.447991 2.468498 18 O 2.952073 3.606657 2.661798 3.606598 2.951941 19 O 3.193726 2.886425 2.691632 2.886540 3.193807 16 17 18 19 16 C 0.000000 17 S 2.508573 0.000000 18 O 2.990082 1.445691 0.000000 19 O 3.770849 1.441462 2.473348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992486 0.7485688 0.6738235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9323042189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000378 0.000000 0.000409 Rot= 1.000000 0.000000 0.000142 0.000000 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) = -0.849539734331E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 -0.001746993 0.000005515 -0.002814256 2 6 -0.000475840 0.000033184 0.000310931 3 6 0.000267965 0.000039646 0.002642628 4 6 -0.000474163 -0.000033975 0.000314031 5 6 -0.001745852 -0.000004673 -0.002812395 6 1 -0.000216858 0.000009146 -0.000457431 7 1 -0.000035182 0.000002907 0.000037989 8 1 -0.000034920 -0.000002980 0.000038466 9 1 -0.000216692 -0.000008943 -0.000457114 10 6 -0.000069738 0.000998460 0.002969899 11 1 -0.000029777 -0.000061612 0.000491585 12 1 -0.000111969 0.000369839 0.000316508 13 6 -0.000069955 -0.001000645 0.002969354 14 1 -0.000111901 -0.000370033 0.000316257 15 1 -0.000029795 0.000061235 0.000491600 16 6 0.000267499 -0.000041873 0.002641809 17 16 0.002394858 0.000000860 -0.001754831 18 8 0.002405721 0.000004464 -0.000612241 19 8 0.000033591 -0.000000522 -0.004632788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632788 RMS 0.001286116 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005921218 at pt 47 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.59305 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942137 -0.697775 0.336104 2 6 0 -1.822049 -1.415127 -0.113065 3 6 0 -0.684762 0.713274 -0.493591 4 6 0 -1.822184 1.415131 -0.112442 5 6 0 -2.942218 0.697476 0.336377 6 1 0 -3.812694 -1.241093 0.702360 7 1 0 -1.830409 -2.503074 -0.113776 8 1 0 -1.830646 2.503078 -0.112680 9 1 0 -3.812850 1.240550 0.702817 10 6 0 0.682495 1.298943 -0.652821 11 1 0 0.787798 2.292718 -0.185608 12 1 0 0.965297 1.459319 -1.708766 13 6 0 0.682565 -1.298497 -0.653670 14 1 0 0.965308 -1.458141 -1.709741 15 1 0 0.787951 -2.292581 -0.187134 16 6 0 -0.684713 -0.712998 -0.493971 17 16 0 1.634720 -0.000015 0.140179 18 8 0 1.364145 -0.000567 1.560365 19 8 0 3.010481 0.000229 -0.290204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.788404 2.443012 0.000000 4 C 2.433076 2.830257 1.389823 0.000000 5 C 1.395251 2.433077 2.405245 1.403903 0.000000 6 H 1.089590 2.158211 3.877346 3.417830 2.156321 7 H 2.167357 1.087980 3.435355 3.918214 3.417935 8 H 3.417935 3.918214 2.159061 1.087980 2.167358 9 H 2.156321 3.417831 3.390331 2.158211 1.089590 10 C 4.254740 3.732325 1.495913 2.564942 3.805104 11 H 4.809121 4.534829 2.181268 2.754544 4.090266 12 H 4.909439 4.310220 2.180809 3.212515 4.475677 13 C 3.805126 2.564946 2.437710 3.732355 4.254780 14 H 4.475686 3.212566 2.986100 4.310123 4.909383 15 H 4.090323 2.754543 3.361244 4.534921 4.809226 16 C 2.405248 1.389822 1.426272 2.443018 2.788412 17 S 4.633883 3.743784 2.508075 3.743880 4.633934 18 O 4.530892 3.866934 2.987696 3.867192 4.531023 19 O 6.026038 5.038646 3.768901 5.038670 6.026058 6 7 8 9 10 6 H 0.000000 7 H 2.487595 0.000000 8 H 4.314118 5.006152 0.000000 9 H 2.481643 4.314118 2.487597 0.000000 10 C 5.338073 4.589182 2.838587 4.695667 0.000000 11 H 5.868631 5.464411 2.627892 4.802323 1.103162 12 H 5.994577 5.104951 3.384408 5.356704 1.104861 13 C 4.695686 2.838579 4.589213 5.338124 2.597440 14 H 5.356739 3.384527 5.104823 5.994511 2.966239 15 H 4.802370 2.627831 5.464516 5.868764 3.623124 16 C 3.390333 2.159060 3.435359 3.877355 2.437704 17 S 5.615215 4.282162 4.282309 5.615298 1.795236 18 O 5.392100 4.389814 4.390217 5.392312 2.655478 19 O 7.005839 5.452694 5.452731 7.005878 2.690291 11 12 13 14 15 11 H 0.000000 12 H 1.745299 0.000000 13 C 3.623118 2.966263 0.000000 14 H 4.052583 2.917460 1.104860 0.000000 15 H 4.585299 4.052601 1.103161 1.745302 0.000000 16 C 3.361206 2.986172 1.495916 2.180804 2.181277 17 S 2.465774 2.448751 1.795230 2.448764 2.465767 18 O 2.939346 3.602439 2.655396 3.602387 2.939231 19 O 3.194803 2.885141 2.690351 2.885249 3.194877 16 17 18 19 16 C 0.000000 17 S 2.508039 0.000000 18 O 2.987587 1.445732 0.000000 19 O 3.768909 1.441509 2.476899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060873 0.7473467 0.6717986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8864565509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000400 0.000000 0.000341 Rot= 1.000000 0.000000 0.000141 0.000000 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) = -0.856275009745E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.001737817 0.000001242 -0.002692059 2 6 -0.000566531 0.000045668 0.000260135 3 6 0.000106127 0.000028820 0.002374846 4 6 -0.000565094 -0.000046339 0.000263101 5 6 -0.001736804 -0.000000462 -0.002690244 6 1 -0.000206805 0.000008679 -0.000434772 7 1 -0.000041552 0.000004020 0.000038032 8 1 -0.000041334 -0.000004085 0.000038486 9 1 -0.000206662 -0.000008492 -0.000434461 10 6 -0.000142888 0.000744176 0.002648869 11 1 -0.000027768 -0.000053533 0.000414127 12 1 -0.000103125 0.000291095 0.000274503 13 6 -0.000143079 -0.000746087 0.002648752 14 1 -0.000103058 -0.000291294 0.000274345 15 1 -0.000027796 0.000053238 0.000414190 16 6 0.000105734 -0.000030708 0.002374121 17 16 0.002344911 0.000000799 -0.001220650 18 8 0.003094948 0.000003854 -0.000228251 19 8 -0.000001406 -0.000000593 -0.004323068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004323068 RMS 0.001215807 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005210383 at pt 47 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 = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 6.83715 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949332 -0.697706 0.325198 2 6 0 -1.824474 -1.415037 -0.112139 3 6 0 -0.684494 0.713312 -0.484215 4 6 0 -1.824604 1.415038 -0.111504 5 6 0 -2.949408 0.697410 0.325479 6 1 0 -3.823790 -1.241101 0.681904 7 1 0 -1.832555 -2.503002 -0.112011 8 1 0 -1.832782 2.503002 -0.110893 9 1 0 -3.823938 1.240565 0.682375 10 6 0 0.681745 1.301545 -0.642294 11 1 0 0.786480 2.291418 -0.166078 12 1 0 0.960751 1.472416 -1.697545 13 6 0 0.681813 -1.301107 -0.643143 14 1 0 0.960765 -1.471246 -1.698527 15 1 0 0.786632 -2.291294 -0.167601 16 6 0 -0.684447 -0.713044 -0.484598 17 16 0 1.638284 -0.000014 0.138624 18 8 0 1.374588 -0.000555 1.560127 19 8 0 3.010475 0.000227 -0.303282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403970 0.000000 3 C 2.788479 2.442921 0.000000 4 C 2.432984 2.830075 1.389670 0.000000 5 C 1.395117 2.432985 2.405347 1.403969 0.000000 6 H 1.089585 2.158245 3.877467 3.417795 2.156249 7 H 2.167356 1.087995 3.435296 3.918048 3.417806 8 H 3.417805 3.918048 2.158918 1.087995 2.167357 9 H 2.156249 3.417796 3.390433 2.158246 1.089585 10 C 4.256496 3.733901 1.495866 2.564449 3.806157 11 H 4.809626 4.534070 2.180686 2.754773 4.091375 12 H 4.908123 4.313742 2.180651 3.205779 4.470191 13 C 3.806178 2.564454 2.439250 3.733927 4.256533 14 H 4.470199 3.205830 2.992277 4.313647 4.908067 15 H 4.091429 2.754773 3.360374 4.534159 4.809727 16 C 2.405350 1.389669 1.426356 2.442927 2.788486 17 S 4.644114 3.749115 2.508398 3.749203 4.644161 18 O 4.550533 3.877013 2.988103 3.877252 4.550654 19 O 6.033357 5.041453 3.767496 5.041474 6.033375 6 7 8 9 10 6 H 0.000000 7 H 2.487511 0.000000 8 H 4.314041 5.006004 0.000000 9 H 2.481667 4.314041 2.487513 0.000000 10 C 5.340262 4.591022 2.837028 4.696769 0.000000 11 H 5.869613 5.463399 2.628373 4.804177 1.103448 12 H 5.993062 5.110814 3.373930 5.348928 1.104807 13 C 4.696788 2.837023 4.591049 5.340309 2.602653 14 H 5.348962 3.374047 5.110688 5.992996 2.980244 15 H 4.804222 2.628317 5.463499 5.869740 3.625580 16 C 3.390435 2.158917 3.435300 3.877476 2.439245 17 S 5.627584 4.286547 4.286683 5.627661 1.794117 18 O 5.416028 4.398187 4.398560 5.416225 2.650689 19 O 7.015602 5.455060 5.455093 7.015637 2.689116 11 12 13 14 15 11 H 0.000000 12 H 1.745431 0.000000 13 C 3.625574 2.980269 0.000000 14 H 4.066499 2.943662 1.104806 0.000000 15 H 4.582712 4.066517 1.103448 1.745433 0.000000 16 C 3.360338 2.992349 1.495869 2.180646 2.180695 17 S 2.463549 2.449208 1.794112 2.449220 2.463544 18 O 2.928958 3.599074 2.650617 3.599028 2.928860 19 O 3.196019 2.883172 2.689171 2.883271 3.196085 16 17 18 19 16 C 0.000000 17 S 2.508365 0.000000 18 O 2.988003 1.445754 0.000000 19 O 3.767503 1.441593 2.479601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124216 0.7457871 0.6696564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8179629074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000413 0.000000 0.000279 Rot= 1.000000 0.000000 0.000139 0.000000 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) = -0.862617351884E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.001700773 -0.000001893 -0.002577702 2 6 -0.000628708 0.000050959 0.000201153 3 6 -0.000009255 0.000020288 0.002167066 4 6 -0.000627468 -0.000051519 0.000203975 5 6 -0.001699861 0.000002636 -0.002575952 6 1 -0.000196289 0.000008173 -0.000413076 7 1 -0.000046890 0.000004520 0.000033471 8 1 -0.000046704 -0.000004578 0.000033904 9 1 -0.000196166 -0.000007996 -0.000412775 10 6 -0.000194846 0.000561314 0.002413141 11 1 -0.000026669 -0.000046549 0.000358095 12 1 -0.000095406 0.000234304 0.000242717 13 6 -0.000195023 -0.000563039 0.002413323 14 1 -0.000095342 -0.000234506 0.000242626 15 1 -0.000026705 0.000046312 0.000358191 16 6 -0.000009591 -0.000021916 0.002166416 17 16 0.002265773 0.000000714 -0.000821890 18 8 0.003584824 0.000003356 0.000042673 19 8 -0.000054900 -0.000000580 -0.004075358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075358 RMS 0.001168979 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004572583 at pt 47 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.08134 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956660 -0.697649 0.314261 2 6 0 -1.827230 -1.414927 -0.111426 3 6 0 -0.684630 0.713325 -0.475204 4 6 0 -1.827354 1.414926 -0.110780 5 6 0 -2.956733 0.697356 0.314550 6 1 0 -3.834840 -1.241124 0.661557 7 1 0 -1.835041 -2.502908 -0.110459 8 1 0 -1.835259 2.502906 -0.109319 9 1 0 -3.834980 1.240596 0.662043 10 6 0 0.680776 1.303627 -0.632167 11 1 0 0.785122 2.290056 -0.148227 12 1 0 0.956265 1.483618 -1.686825 13 6 0 0.680844 -1.303197 -0.633015 14 1 0 0.956282 -1.482458 -1.687810 15 1 0 0.785273 -2.289944 -0.149745 16 6 0 -0.684584 -0.713063 -0.475589 17 16 0 1.641871 -0.000013 0.137546 18 8 0 1.386827 -0.000545 1.560629 19 8 0 3.010290 0.000225 -0.316254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.788588 2.442811 0.000000 4 C 2.432892 2.829853 1.389557 0.000000 5 C 1.395005 2.432893 2.405498 1.404033 0.000000 6 H 1.089578 2.158288 3.877618 3.417763 2.156198 7 H 2.167343 1.088010 3.435206 3.917842 3.417677 8 H 3.417676 3.917841 2.158800 1.088010 2.167344 9 H 2.156198 3.417765 3.390583 2.158288 1.089578 10 C 4.258142 3.735211 1.495803 2.564167 3.807271 11 H 4.810531 4.533502 2.180175 2.755411 4.092962 12 H 4.906450 4.316398 2.180347 3.199559 4.464892 13 C 3.807290 2.564172 2.440447 3.735235 4.258175 14 H 4.464900 3.199608 2.997410 4.316305 4.906396 15 H 4.093014 2.755412 3.359488 4.533586 4.810627 16 C 2.405500 1.389557 1.426389 2.442816 2.788595 17 S 4.654504 3.754814 2.509366 3.754896 4.654547 18 O 4.572228 3.889269 2.990846 3.889489 4.572340 19 O 6.040618 5.044424 3.766458 5.044442 6.040634 6 7 8 9 10 6 H 0.000000 7 H 2.487429 0.000000 8 H 4.313970 5.005814 0.000000 9 H 2.481720 4.313970 2.487431 0.000000 10 C 5.342310 4.592519 2.835855 4.697979 0.000000 11 H 5.871034 5.462526 2.629300 4.806584 1.103688 12 H 5.991144 5.115536 3.364533 5.341561 1.104805 13 C 4.697997 2.835851 4.592543 5.342352 2.606824 14 H 5.341594 3.364646 5.115414 5.991079 2.992083 15 H 4.806628 2.629247 5.462621 5.871154 3.627314 16 C 3.390585 2.158800 3.435210 3.877627 2.440444 17 S 5.639974 4.291259 4.291384 5.640045 1.793220 18 O 5.441799 4.408491 4.408836 5.441981 2.647211 19 O 7.025159 5.457587 5.457616 7.025191 2.687990 11 12 13 14 15 11 H 0.000000 12 H 1.745542 0.000000 13 C 3.627307 2.992108 0.000000 14 H 4.078170 2.966076 1.104805 0.000000 15 H 4.580000 4.078189 1.103687 1.745544 0.000000 16 C 3.359453 2.997480 1.495806 2.180342 2.180184 17 S 2.461727 2.449398 1.793216 2.449408 2.461723 18 O 2.920461 3.596399 2.647147 3.596358 2.920375 19 O 3.197331 2.880614 2.688040 2.880705 3.197390 16 17 18 19 16 C 0.000000 17 S 2.509336 0.000000 18 O 2.990754 1.445757 0.000000 19 O 3.766465 1.441702 2.481597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182693 0.7439939 0.6674545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7330868557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000418 0.000000 0.000230 Rot= 1.000000 0.000000 0.000136 0.000000 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) = -0.868679185271E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.001646874 -0.000004152 -0.002471836 2 6 -0.000667510 0.000052605 0.000142471 3 6 -0.000089499 0.000013680 0.002002624 4 6 -0.000666424 -0.000053073 0.000145142 5 6 -0.001646057 0.000004879 -0.002470158 6 1 -0.000185837 0.000007632 -0.000392795 7 1 -0.000050859 0.000004664 0.000026977 8 1 -0.000050699 -0.000004713 0.000027385 9 1 -0.000185728 -0.000007464 -0.000392506 10 6 -0.000230111 0.000433701 0.002242696 11 1 -0.000026335 -0.000041440 0.000318425 12 1 -0.000088682 0.000194491 0.000219970 13 6 -0.000230274 -0.000435299 0.002243083 14 1 -0.000088622 -0.000194696 0.000219923 15 1 -0.000026377 0.000041243 0.000318545 16 6 -0.000089797 -0.000015115 0.002002034 17 16 0.002175612 0.000000627 -0.000528354 18 8 0.003910330 0.000002945 0.000224940 19 8 -0.000116257 -0.000000515 -0.003878565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910330 RMS 0.001134316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004109593 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.32560 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963994 -0.697601 0.303373 2 6 0 -1.830225 -1.414805 -0.110938 3 6 0 -0.685068 0.713317 -0.466521 4 6 0 -1.830344 1.414803 -0.110280 5 6 0 -2.964064 0.697311 0.303668 6 1 0 -3.845703 -1.241156 0.641460 7 1 0 -1.837799 -2.502802 -0.109210 8 1 0 -1.838009 2.502797 -0.108050 9 1 0 -3.845836 1.240635 0.641961 10 6 0 0.679646 1.305326 -0.622329 11 1 0 0.783710 2.288652 -0.131595 12 1 0 0.951879 1.493430 -1.676458 13 6 0 0.679713 -1.304903 -0.623175 14 1 0 0.951900 -1.492281 -1.677445 15 1 0 0.783858 -2.288551 -0.133107 16 6 0 -0.685023 -0.713061 -0.466908 17 16 0 1.645434 -0.000012 0.136844 18 8 0 1.400395 -0.000536 1.561668 19 8 0 3.009892 0.000224 -0.329118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.788715 2.442688 0.000000 4 C 2.432801 2.829608 1.389477 0.000000 5 C 1.394913 2.432802 2.405674 1.404090 0.000000 6 H 1.089571 2.158335 3.877783 3.417734 2.156165 7 H 2.167323 1.088024 3.435095 3.917612 3.417552 8 H 3.417552 3.917611 2.158707 1.088024 2.167323 9 H 2.156165 3.417735 3.390760 2.158335 1.089571 10 C 4.259666 3.736320 1.495726 2.564026 3.808382 11 H 4.811673 4.533065 2.179717 2.756328 4.094830 12 H 4.904530 4.318425 2.179937 3.193723 4.459744 13 C 3.808400 2.564031 2.441389 3.736342 4.259696 14 H 4.459751 3.193770 3.001776 4.318336 4.904477 15 H 4.094879 2.756329 3.358589 4.533145 4.811763 16 C 2.405677 1.389477 1.426378 2.442693 2.788721 17 S 4.664889 3.760750 2.510802 3.760825 4.664929 18 O 4.595335 3.903163 2.995379 3.903367 4.595439 19 O 6.047671 5.047439 3.765649 5.047456 6.047686 6 7 8 9 10 6 H 0.000000 7 H 2.487354 0.000000 8 H 4.313906 5.005599 0.000000 9 H 2.481792 4.313907 2.487356 0.000000 10 C 5.344204 4.593763 2.834961 4.699213 0.000000 11 H 5.872702 5.461762 2.630556 4.809306 1.103893 12 H 5.988949 5.119418 3.355921 5.334515 1.104845 13 C 4.699229 2.834959 4.593785 5.344243 2.610229 14 H 5.334546 3.356030 5.119301 5.988885 3.002332 15 H 4.809347 2.630506 5.461852 5.872815 3.628519 16 C 3.390761 2.158706 3.435098 3.877790 2.441386 17 S 5.652226 4.296209 4.296324 5.652291 1.792484 18 O 5.468772 4.420302 4.420622 5.468941 2.644731 19 O 7.034361 5.460184 5.460210 7.034389 2.686878 11 12 13 14 15 11 H 0.000000 12 H 1.745640 0.000000 13 C 3.628512 3.002357 0.000000 14 H 4.088202 2.985711 1.104844 0.000000 15 H 4.577203 4.088221 1.103892 1.745642 0.000000 16 C 3.358555 3.001844 1.495728 2.179931 2.179726 17 S 2.460206 2.449378 1.792480 2.449388 2.460203 18 O 2.913387 3.594241 2.644673 3.594205 2.913313 19 O 3.198720 2.877570 2.686923 2.877653 3.198771 16 17 18 19 16 C 0.000000 17 S 2.510774 0.000000 18 O 2.995294 1.445741 0.000000 19 O 3.765656 1.441828 2.483053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236820 0.7420503 0.6652325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370245274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000419 0.000000 0.000195 Rot= 1.000000 0.000000 0.000133 0.000000 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) = -0.874524161567E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.001583590 -0.000005807 -0.002374329 2 6 -0.000688202 0.000052631 0.000088697 3 6 -0.000144204 0.000008642 0.001869163 4 6 -0.000687237 -0.000053021 0.000091217 5 6 -0.001582851 0.000006533 -0.002372733 6 1 -0.000175645 0.000007106 -0.000374138 7 1 -0.000053480 0.000004635 0.000020121 8 1 -0.000053339 -0.000004676 0.000020507 9 1 -0.000175550 -0.000006944 -0.000373863 10 6 -0.000252857 0.000346349 0.002119384 11 1 -0.000026508 -0.000038078 0.000290654 12 1 -0.000082759 0.000167100 0.000204214 13 6 -0.000253013 -0.000347865 0.002119898 14 1 -0.000082701 -0.000167305 0.000204198 15 1 -0.000026553 0.000037908 0.000290788 16 6 -0.000144467 -0.000009935 0.001868630 17 16 0.002082829 0.000000548 -0.000314288 18 8 0.004109956 0.000002602 0.000341305 19 8 -0.000179829 -0.000000423 -0.003719424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109956 RMS 0.001105142 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 71 Maximum DWI gradient std dev = 0.003810266 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.56990 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971258 -0.697562 0.292565 2 6 0 -1.833384 -1.414678 -0.110666 3 6 0 -0.685729 0.713291 -0.458121 4 6 0 -1.833499 1.414674 -0.109996 5 6 0 -2.971325 0.697276 0.292868 6 1 0 -3.856306 -1.241194 0.621664 7 1 0 -1.840763 -2.502687 -0.108289 8 1 0 -1.840965 2.502681 -0.107108 9 1 0 -3.856433 1.240680 0.622178 10 6 0 0.678398 1.306755 -0.612674 11 1 0 0.782230 2.287210 -0.115781 12 1 0 0.947615 1.502282 -1.666299 13 6 0 0.678465 -1.306339 -0.613517 14 1 0 0.947639 -1.501143 -1.667287 15 1 0 0.782376 -2.287119 -0.117284 16 6 0 -0.685686 -0.713041 -0.458511 17 16 0 1.648949 -0.000011 0.136431 18 8 0 1.414926 -0.000527 1.563077 19 8 0 3.009267 0.000222 -0.341895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404140 0.000000 3 C 2.788849 2.442558 0.000000 4 C 2.432713 2.829352 1.389425 0.000000 5 C 1.394838 2.432714 2.405865 1.404139 0.000000 6 H 1.089564 2.158383 3.877950 3.417705 2.156145 7 H 2.167298 1.088037 3.434968 3.917368 3.417435 8 H 3.417434 3.917368 2.158633 1.088037 2.167298 9 H 2.156145 3.417706 3.390951 2.158383 1.089564 10 C 4.261072 3.737280 1.495637 2.563972 3.809455 11 H 4.812929 4.532708 2.179294 2.757425 4.096835 12 H 4.902452 4.320024 2.179453 3.188157 4.454712 13 C 3.809471 2.563977 2.442146 3.737299 4.261099 14 H 4.454718 3.188202 3.005610 4.319938 4.902400 15 H 4.096881 2.757425 3.357672 4.532783 4.813014 16 C 2.405867 1.389425 1.426332 2.442562 2.788854 17 S 4.675176 3.766826 2.512571 3.766895 4.675212 18 O 4.619380 3.918259 3.001255 3.918448 4.619476 19 O 6.054430 5.050414 3.764967 5.050429 6.054444 6 7 8 9 10 6 H 0.000000 7 H 2.487289 0.000000 8 H 4.313850 5.005368 0.000000 9 H 2.481874 4.313851 2.487291 0.000000 10 C 5.345949 4.594826 2.834259 4.700416 0.000000 11 H 5.874476 5.461068 2.632044 4.812172 1.104072 12 H 5.986576 5.122717 3.347843 5.327705 1.104914 13 C 4.700432 2.834257 4.594846 5.345984 2.613094 14 H 5.327734 3.347947 5.122604 5.986514 3.011477 15 H 4.812210 2.631997 5.461154 5.874582 3.629346 16 C 3.390952 2.158632 3.434970 3.877957 2.442144 17 S 5.664257 4.301321 4.301427 5.664317 1.791861 18 O 5.496490 4.433259 4.433554 5.496646 2.642982 19 O 7.043128 5.462776 5.462799 7.043153 2.685759 11 12 13 14 15 11 H 0.000000 12 H 1.745730 0.000000 13 C 3.629339 3.011502 0.000000 14 H 4.097091 3.003425 1.104914 0.000000 15 H 4.574329 4.097110 1.104071 1.745731 0.000000 16 C 3.357640 3.005675 1.495639 2.179448 2.179303 17 S 2.458901 2.449202 1.791858 2.449210 2.458898 18 O 2.907337 3.592448 2.642930 3.592416 2.907272 19 O 3.200177 2.874133 2.685800 2.874208 3.200223 16 17 18 19 16 C 0.000000 17 S 2.512546 0.000000 18 O 3.001177 1.445712 0.000000 19 O 3.764973 1.441965 2.484118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287204 0.7400176 0.6630158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5337016026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 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) = -0.880186694175E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.001515697 -0.000007025 -0.002284549 2 6 -0.000695332 0.000052016 0.000041754 3 6 -0.000180733 0.000004856 0.001758019 4 6 -0.000694465 -0.000052339 0.000044120 5 6 -0.001515027 0.000007760 -0.002283039 6 1 -0.000165792 0.000006630 -0.000357102 7 1 -0.000054932 0.000004535 0.000013718 8 1 -0.000054806 -0.000004570 0.000014079 9 1 -0.000165706 -0.000006473 -0.000356841 10 6 -0.000266570 0.000287237 0.002028700 11 1 -0.000026948 -0.000036045 0.000271238 12 1 -0.000077478 0.000148474 0.000193448 13 6 -0.000266714 -0.000288695 0.002029287 14 1 -0.000077425 -0.000148680 0.000193450 15 1 -0.000026994 0.000035893 0.000271381 16 6 -0.000180973 -0.000006047 0.001757531 17 16 0.001990951 0.000000476 -0.000159052 18 8 0.004217293 0.000002316 0.000410242 19 8 -0.000242653 -0.000000319 -0.003586386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217293 RMS 0.001078079 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003628243 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.81422 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978407 -0.697531 0.281846 2 6 0 -1.836651 -1.414546 -0.110590 3 6 0 -0.686553 0.713252 -0.449960 4 6 0 -1.836762 1.414541 -0.109909 5 6 0 -2.978471 0.697248 0.282156 6 1 0 -3.866617 -1.241234 0.602167 7 1 0 -1.843876 -2.502568 -0.107683 8 1 0 -1.844070 2.502560 -0.106482 9 1 0 -3.866738 1.240728 0.602696 10 6 0 0.677064 1.308001 -0.603113 11 1 0 0.780676 2.285725 -0.100466 12 1 0 0.943480 1.510505 -1.656227 13 6 0 0.677131 -1.307591 -0.603954 14 1 0 0.943507 -1.509378 -1.657215 15 1 0 0.780819 -2.285643 -0.101962 16 6 0 -0.686510 -0.713007 -0.450352 17 16 0 1.652404 -0.000010 0.136238 18 8 0 1.430150 -0.000520 1.564726 19 8 0 3.008407 0.000221 -0.354613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.788986 2.442422 0.000000 4 C 2.432626 2.829087 1.389396 0.000000 5 C 1.394778 2.432627 2.406063 1.404181 0.000000 6 H 1.089558 2.158430 3.878118 3.417676 2.156136 7 H 2.167269 1.088049 3.434828 3.917115 3.417323 8 H 3.417323 3.917115 2.158575 1.088049 2.167269 9 H 2.156136 3.417677 3.391150 2.158430 1.089558 10 C 4.262368 3.738130 1.495538 2.563966 3.810467 11 H 4.814217 4.532385 2.178894 2.758629 4.098884 12 H 4.900281 4.321348 2.178922 3.182775 4.449766 13 C 3.810482 2.563971 2.442776 3.738146 4.262393 14 H 4.449771 3.182816 3.009093 4.321267 4.900231 15 H 4.098926 2.758629 3.356733 4.532455 4.814296 16 C 2.406065 1.389396 1.426260 2.442425 2.788991 17 S 4.685312 3.772975 2.514575 3.773039 4.685345 18 O 4.644027 3.934228 3.008132 3.934401 4.644115 19 O 6.060848 5.053287 3.764337 5.053300 6.060860 6 7 8 9 10 6 H 0.000000 7 H 2.487234 0.000000 8 H 4.313800 5.005127 0.000000 9 H 2.481962 4.313801 2.487235 0.000000 10 C 5.347555 4.595762 2.833678 4.701558 0.000000 11 H 5.876264 5.460410 2.633694 4.815072 1.104234 12 H 5.984100 5.125631 3.340107 5.321063 1.105004 13 C 4.701572 2.833677 4.595779 5.347587 2.615593 14 H 5.321090 3.340206 5.125524 5.984040 3.019892 15 H 4.815107 2.633650 5.460490 5.876362 3.629903 16 C 3.391151 2.158574 3.434831 3.878124 2.442775 17 S 5.676030 4.306537 4.306634 5.676085 1.791318 18 O 5.524640 4.447071 4.447343 5.524783 2.641759 19 O 7.051425 5.465306 5.465327 7.051448 2.684623 11 12 13 14 15 11 H 0.000000 12 H 1.745813 0.000000 13 C 3.629896 3.019916 0.000000 14 H 4.105215 3.019883 1.105004 0.000000 15 H 4.571368 4.105233 1.104234 1.745815 0.000000 16 C 3.356703 3.009155 1.495540 2.178917 2.178902 17 S 2.457748 2.448910 1.791315 2.448918 2.457746 18 O 2.901999 3.590903 2.641713 3.590874 2.901942 19 O 3.201703 2.870380 2.684659 2.870449 3.201743 16 17 18 19 16 C 0.000000 17 S 2.514551 0.000000 18 O 3.008060 1.445674 0.000000 19 O 3.764342 1.442109 2.484905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334405 0.7379384 0.6608200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4259463508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885685280809E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.001446134 -0.000007977 -0.002201602 2 6 -0.000692578 0.000051179 0.000002043 3 6 -0.000204506 0.000002038 0.001663221 4 6 -0.000691795 -0.000051446 0.000004258 5 6 -0.001445522 0.000008725 -0.002200176 6 1 -0.000156327 0.000006217 -0.000341584 7 1 -0.000055439 0.000004424 0.000008094 8 1 -0.000055326 -0.000004453 0.000008432 9 1 -0.000156250 -0.000006061 -0.000341338 10 6 -0.000273849 0.000247504 0.001959892 11 1 -0.000027499 -0.000034959 0.000257514 12 1 -0.000072715 0.000135849 0.000186079 13 6 -0.000273979 -0.000248920 0.001960514 14 1 -0.000072665 -0.000136053 0.000186091 15 1 -0.000027545 0.000034818 0.000257661 16 6 -0.000204722 -0.000003154 0.001662777 17 16 0.001901451 0.000000412 -0.000046898 18 8 0.004258664 0.000002072 0.000445662 19 8 -0.000303264 -0.000000214 -0.003470642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258664 RMS 0.001051624 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003527940 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.05856 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985418 -0.697505 0.271211 2 6 0 -1.839986 -1.414412 -0.110688 3 6 0 -0.687494 0.713202 -0.441998 4 6 0 -1.840092 1.414405 -0.109997 5 6 0 -2.985479 0.697226 0.271527 6 1 0 -3.876629 -1.241277 0.582947 7 1 0 -1.847090 -2.502444 -0.107362 8 1 0 -1.847278 2.502435 -0.106142 9 1 0 -3.876744 1.240778 0.583489 10 6 0 0.675669 1.309126 -0.593583 11 1 0 0.779045 2.284190 -0.085420 12 1 0 0.939473 1.518344 -1.646152 13 6 0 0.675735 -1.308723 -0.594421 14 1 0 0.939502 -1.517228 -1.647140 15 1 0 0.779186 -2.284117 -0.086907 16 6 0 -0.687452 -0.712963 -0.442392 17 16 0 1.655794 -0.000010 0.136211 18 8 0 1.445874 -0.000512 1.566519 19 8 0 3.007308 0.000221 -0.367294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.789125 2.442283 0.000000 4 C 2.432540 2.828817 1.389386 0.000000 5 C 1.394731 2.432541 2.406264 1.404214 0.000000 6 H 1.089552 2.158476 3.878283 3.417645 2.156136 7 H 2.167236 1.088061 3.434680 3.916856 3.417218 8 H 3.417217 3.916856 2.158530 1.088061 2.167237 9 H 2.156136 3.417645 3.391354 2.158476 1.089552 10 C 4.263566 3.738899 1.495432 2.563980 3.811410 11 H 4.815483 4.532065 2.178506 2.759893 4.100915 12 H 4.898064 4.322510 2.178362 3.177508 4.444882 13 C 3.811423 2.563984 2.443319 3.738914 4.263588 14 H 4.444886 3.177547 3.012358 4.322433 4.898016 15 H 4.100954 2.759893 3.355765 4.532131 4.815556 16 C 2.406266 1.389386 1.426165 2.442286 2.789129 17 S 4.695271 3.779149 2.516742 3.779207 4.695302 18 O 4.669044 3.950824 3.015756 3.950983 4.669125 19 O 6.066900 5.056015 3.763706 5.056027 6.066911 6 7 8 9 10 6 H 0.000000 7 H 2.487187 0.000000 8 H 4.313755 5.004879 0.000000 9 H 2.482055 4.313755 2.487188 0.000000 10 C 5.349037 4.596607 2.833169 4.702621 0.000000 11 H 5.878004 5.459756 2.635457 4.817938 1.104385 12 H 5.981573 5.128308 3.332573 5.314536 1.105109 13 C 4.702633 2.833168 4.596622 5.349065 2.617850 14 H 5.314560 3.332666 5.128207 5.981516 3.027849 15 H 4.817969 2.635414 5.459831 5.878095 3.630266 16 C 3.391354 2.158529 3.434682 3.878289 2.443318 17 S 5.687531 4.311809 4.311899 5.687582 1.790832 18 O 5.553012 4.461519 4.461769 5.553144 2.640911 19 O 7.059240 5.467731 5.467749 7.059260 2.683464 11 12 13 14 15 11 H 0.000000 12 H 1.745893 0.000000 13 C 3.630259 3.027872 0.000000 14 H 4.112845 3.035572 1.105109 0.000000 15 H 4.568307 4.112863 1.104384 1.745894 0.000000 16 C 3.355737 3.012416 1.495433 2.178357 2.178513 17 S 2.456700 2.448536 1.790829 2.448543 2.456698 18 O 2.897141 3.589515 2.640869 3.589490 2.897091 19 O 3.203299 2.866377 2.683497 2.866440 3.203333 16 17 18 19 16 C 0.000000 17 S 2.516721 0.000000 18 O 3.015690 1.445630 0.000000 19 O 3.763711 1.442258 2.485500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378893 0.7358422 0.6586549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3157534003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891030214809E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.001376737 -0.000008723 -0.002124557 2 6 -0.000682736 0.000050280 -0.000030852 3 6 -0.000219343 -0.000000024 0.001580644 4 6 -0.000682023 -0.000050503 -0.000028784 5 6 -0.001376179 0.000009486 -0.002123216 6 1 -0.000147269 0.000005868 -0.000327405 7 1 -0.000055213 0.000004314 0.000003345 8 1 -0.000055110 -0.000004337 0.000003660 9 1 -0.000147200 -0.000005714 -0.000327175 10 6 -0.000276628 0.000220785 0.001905326 11 1 -0.000028042 -0.000034513 0.000247570 12 1 -0.000068399 0.000127254 0.000180946 13 6 -0.000276745 -0.000222169 0.001905955 14 1 -0.000068352 -0.000127456 0.000180964 15 1 -0.000028086 0.000034380 0.000247717 16 6 -0.000219542 -0.000001033 0.001580239 17 16 0.001814831 0.000000357 0.000033942 18 8 0.004253573 0.000001862 0.000457701 19 8 -0.000360800 -0.000000115 -0.003366020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253573 RMS 0.001025213 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483607 at pt 71 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.30291 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992278 -0.697485 0.260650 2 6 0 -1.843356 -1.414275 -0.110937 3 6 0 -0.688521 0.713144 -0.434202 4 6 0 -1.843459 1.414267 -0.110236 5 6 0 -2.992336 0.697210 0.260973 6 1 0 -3.886342 -1.241320 0.563971 7 1 0 -1.850369 -2.502318 -0.107291 8 1 0 -1.850551 2.502307 -0.106053 9 1 0 -3.886453 1.240829 0.564526 10 6 0 0.674229 1.310174 -0.584037 11 1 0 0.777338 2.282598 -0.070478 12 1 0 0.935588 1.525969 -1.636008 13 6 0 0.674294 -1.309778 -0.584871 14 1 0 0.935621 -1.524865 -1.636995 15 1 0 0.777476 -2.282533 -0.071956 16 6 0 -0.688480 -0.712910 -0.434598 17 16 0 1.659116 -0.000009 0.136310 18 8 0 1.461958 -0.000506 1.568386 19 8 0 3.005971 0.000221 -0.379956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404239 0.000000 3 C 2.789263 2.442141 0.000000 4 C 2.432455 2.828542 1.389392 0.000000 5 C 1.394695 2.432455 2.406468 1.404238 0.000000 6 H 1.089546 2.158520 3.878446 3.417611 2.156143 7 H 2.167201 1.088072 3.434525 3.916592 3.417116 8 H 3.417116 3.916592 2.158495 1.088072 2.167201 9 H 2.156143 3.417612 3.391560 2.158520 1.089546 10 C 4.264676 3.739610 1.495320 2.563996 3.812278 11 H 4.816694 4.531726 2.178124 2.761188 4.102896 12 H 4.895834 4.323587 2.177786 3.172312 4.440041 13 C 3.812290 2.563999 2.443804 3.739623 4.264695 14 H 4.440045 3.172348 3.015498 4.323514 4.895788 15 H 4.102932 2.761187 3.354765 4.531787 4.816762 16 C 2.406469 1.389391 1.426054 2.442144 2.789267 17 S 4.705040 3.785312 2.519022 3.785365 4.705068 18 O 4.694270 3.967867 3.023941 3.968014 4.694345 19 O 6.072574 5.058570 3.763040 5.058581 6.072583 6 7 8 9 10 6 H 0.000000 7 H 2.487146 0.000000 8 H 4.313713 5.004625 0.000000 9 H 2.482149 4.313714 2.487147 0.000000 10 C 5.350407 4.597388 2.832695 4.703597 0.000000 11 H 5.879663 5.459086 2.637298 4.820732 1.104528 12 H 5.979031 5.130851 3.325142 5.308082 1.105224 13 C 4.703608 2.832694 4.597402 5.350432 2.619953 14 H 5.308105 3.325229 5.130756 5.978976 3.035538 15 H 4.820761 2.637257 5.459156 5.879747 3.630486 16 C 3.391561 2.158495 3.434526 3.878450 2.443803 17 S 5.698759 4.317103 4.317185 5.698805 1.790386 18 O 5.581469 4.476435 4.476665 5.581590 2.640327 19 O 7.066569 5.470017 5.470033 7.066587 2.682284 11 12 13 14 15 11 H 0.000000 12 H 1.745971 0.000000 13 C 3.630480 3.035560 0.000000 14 H 4.120170 3.050834 1.105223 0.000000 15 H 4.565131 4.120187 1.104527 1.745972 0.000000 16 C 3.354738 3.015553 1.495321 2.177781 2.178131 17 S 2.455725 2.448104 1.790383 2.448110 2.455724 18 O 2.892601 3.588221 2.640289 3.588199 2.892557 19 O 3.204969 2.862177 2.682313 2.862234 3.204998 16 17 18 19 16 C 0.000000 17 S 2.519002 0.000000 18 O 3.023880 1.445584 0.000000 19 O 3.763044 1.442411 2.485963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421043 0.7337489 0.6565261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2045157946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896227663015E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 -0.001308607 -0.000009311 -0.002052527 2 6 -0.000667909 0.000049374 -0.000057679 3 6 -0.000227943 -0.000001504 0.001507395 4 6 -0.000667260 -0.000049558 -0.000055753 5 6 -0.001308097 0.000010089 -0.002051272 6 1 -0.000138626 0.000005578 -0.000314386 7 1 -0.000054440 0.000004212 -0.000000566 8 1 -0.000054346 -0.000004231 -0.000000273 9 1 -0.000138564 -0.000005426 -0.000314170 10 6 -0.000276267 0.000202675 0.001859753 11 1 -0.000028511 -0.000034497 0.000240064 12 1 -0.000064475 0.000121303 0.000177247 13 6 -0.000276372 -0.000204030 0.001860377 14 1 -0.000064430 -0.000121502 0.000177268 15 1 -0.000028554 0.000034370 0.000240208 16 6 -0.000228125 0.000000494 0.001507024 17 16 0.001731278 0.000000309 0.000092047 18 8 0.004216075 0.000001679 0.000453593 19 8 -0.000414828 -0.000000024 -0.003268350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216075 RMS 0.000998705 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479832 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.54725 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998981 -0.697469 0.250152 2 6 0 -1.846738 -1.414136 -0.111317 3 6 0 -0.689610 0.713079 -0.426546 4 6 0 -1.846838 1.414127 -0.110606 5 6 0 -2.999037 0.697198 0.250481 6 1 0 -3.895765 -1.241363 0.545206 7 1 0 -1.853684 -2.502190 -0.107435 8 1 0 -1.853860 2.502178 -0.106180 9 1 0 -3.895871 1.240881 0.545775 10 6 0 0.672756 1.311175 -0.574444 11 1 0 0.775559 2.280941 -0.055529 12 1 0 0.931820 1.533498 -1.625751 13 6 0 0.672821 -1.310786 -0.575275 14 1 0 0.931855 -1.532406 -1.626737 15 1 0 0.775695 -2.280885 -0.056998 16 6 0 -0.689570 -0.712849 -0.426944 17 16 0 1.662371 -0.000008 0.136507 18 8 0 1.478307 -0.000500 1.570276 19 8 0 3.004395 0.000221 -0.392608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404256 0.000000 3 C 2.789401 2.441999 0.000000 4 C 2.432369 2.828263 1.389411 0.000000 5 C 1.394667 2.432369 2.406672 1.404255 0.000000 6 H 1.089541 2.158561 3.878605 3.417575 2.156155 7 H 2.167162 1.088083 3.434363 3.916324 3.417019 8 H 3.417018 3.916324 2.158469 1.088083 2.167162 9 H 2.156155 3.417576 3.391768 2.158561 1.089541 10 C 4.265708 3.740275 1.495204 2.564001 3.813074 11 H 4.817834 4.531352 2.177744 2.762493 4.104809 12 H 4.893610 4.324632 2.177203 3.167152 4.435231 13 C 3.813084 2.564004 2.444252 3.740287 4.265725 14 H 4.435234 3.167186 3.018577 4.324563 4.893566 15 H 4.104842 2.762492 3.353730 4.531409 4.817896 16 C 2.406673 1.389411 1.425928 2.442001 2.789404 17 S 4.714612 3.791441 2.521376 3.791489 4.714638 18 O 4.719597 3.985229 3.032550 3.985363 4.719665 19 O 6.077865 5.060932 3.762313 5.060941 6.077873 6 7 8 9 10 6 H 0.000000 7 H 2.487111 0.000000 8 H 4.313674 5.004368 0.000000 9 H 2.482244 4.313674 2.487112 0.000000 10 C 5.351678 4.598124 2.832234 4.704485 0.000000 11 H 5.881223 5.458384 2.639196 4.823438 1.104666 12 H 5.976495 5.133331 3.317747 5.301674 1.105345 13 C 4.704495 2.832233 4.598136 5.351700 2.621961 14 H 5.301695 3.317829 5.133242 5.976442 3.043091 15 H 4.823463 2.639158 5.458449 5.881300 3.630598 16 C 3.391769 2.158469 3.434365 3.878609 2.444251 17 S 5.709718 4.322391 4.322466 5.709760 1.789969 18 O 5.609916 4.491696 4.491907 5.610027 2.639929 19 O 7.073418 5.472140 5.472154 7.073434 2.681083 11 12 13 14 15 11 H 0.000000 12 H 1.746048 0.000000 13 C 3.630591 3.043112 0.000000 14 H 4.127316 3.065904 1.105345 0.000000 15 H 4.561826 4.127333 1.104665 1.746049 0.000000 16 C 3.353705 3.018628 1.495205 2.177199 2.177750 17 S 2.454800 2.447631 1.789967 2.447636 2.454799 18 O 2.888264 3.586974 2.639895 3.586954 2.888225 19 O 3.206715 2.857823 2.681109 2.857874 3.206740 16 17 18 19 16 C 0.000000 17 S 2.521358 0.000000 18 O 3.032494 1.445536 0.000000 19 O 3.762317 1.442564 2.486335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461148 0.7316719 0.6544372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0932022479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901281729738E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.001242370 -0.000009789 -0.001984731 2 6 -0.000649682 0.000048474 -0.000079276 3 6 -0.000232182 -0.000002548 0.001441403 4 6 -0.000649089 -0.000048624 -0.000077489 5 6 -0.001241905 0.000010580 -0.001983558 6 1 -0.000130392 0.000005338 -0.000302352 7 1 -0.000053266 0.000004117 -0.000003727 8 1 -0.000053181 -0.000004133 -0.000003455 9 1 -0.000130336 -0.000005187 -0.000302151 10 6 -0.000273724 0.000190164 0.001819652 11 1 -0.000028872 -0.000034766 0.000234078 12 1 -0.000060897 0.000117043 0.000174439 13 6 -0.000273816 -0.000191491 0.001820256 14 1 -0.000060855 -0.000117239 0.000174461 15 1 -0.000028913 0.000034644 0.000234220 16 6 -0.000232350 0.000001575 0.001441062 17 16 0.001650835 0.000000267 0.000133645 18 8 0.004156137 0.000001517 0.000438449 19 8 -0.000465141 0.000000057 -0.003174926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156137 RMS 0.000972127 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507094 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79160 # 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 -3.005526 -0.697457 0.239707 2 6 0 -1.850117 -1.413996 -0.111810 3 6 0 -0.690746 0.713008 -0.419008 4 6 0 -1.850213 1.413986 -0.111090 5 6 0 -3.005579 0.697190 0.240043 6 1 0 -3.904908 -1.241406 0.526623 7 1 0 -1.857013 -2.502060 -0.107764 8 1 0 -1.857183 2.502047 -0.106491 9 1 0 -3.905008 1.240932 0.527204 10 6 0 0.671259 1.312149 -0.564783 11 1 0 0.773712 2.279215 -0.040501 12 1 0 0.928159 1.541009 -1.615351 13 6 0 0.671323 -1.311766 -0.565611 14 1 0 0.928197 -1.539929 -1.616337 15 1 0 0.773846 -2.279167 -0.041962 16 6 0 -0.690706 -0.712784 -0.419408 17 16 0 1.665558 -0.000008 0.136777 18 8 0 1.494848 -0.000494 1.572151 19 8 0 3.002584 0.000221 -0.405254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.789538 2.441855 0.000000 4 C 2.432282 2.827982 1.389442 0.000000 5 C 1.394647 2.432282 2.406876 1.404265 0.000000 6 H 1.089537 2.158599 3.878762 3.417537 2.156172 7 H 2.167120 1.088093 3.434198 3.916053 3.416924 8 H 3.416924 3.916053 2.158449 1.088093 2.167120 9 H 2.156172 3.417537 3.391977 2.158599 1.089537 10 C 4.266669 3.740907 1.495084 2.563988 3.813798 11 H 4.818893 4.530935 2.177363 2.763800 4.106647 12 H 4.891405 4.325680 2.176620 3.162007 4.430442 13 C 3.813808 2.563990 2.444675 3.740917 4.266684 14 H 4.430444 3.162039 3.021638 4.325615 4.891364 15 H 4.106677 2.763798 3.352657 4.530987 4.818950 16 C 2.406877 1.389442 1.425792 2.441857 2.789541 17 S 4.723987 3.797516 2.523779 3.797561 4.724010 18 O 4.744947 4.002812 3.041483 4.002935 4.745010 19 O 6.082772 5.063085 3.761508 5.063093 6.082779 6 7 8 9 10 6 H 0.000000 7 H 2.487080 0.000000 8 H 4.313636 5.004107 0.000000 9 H 2.482339 4.313636 2.487081 0.000000 10 C 5.352860 4.598827 2.831768 4.705288 0.000000 11 H 5.882677 5.457639 2.641140 4.826049 1.104801 12 H 5.973979 5.135797 3.310345 5.295290 1.105472 13 C 4.705296 2.831767 4.598838 5.352880 2.623915 14 H 5.295309 3.310420 5.135713 5.973929 3.050595 15 H 4.826072 2.641104 5.457700 5.882748 3.630622 16 C 3.391977 2.158449 3.434199 3.878765 2.444675 17 S 5.720414 4.327652 4.327721 5.720453 1.789573 18 O 5.638293 4.507207 4.507401 5.638395 2.639662 19 O 7.079794 5.474084 5.474096 7.079808 2.679866 11 12 13 14 15 11 H 0.000000 12 H 1.746125 0.000000 13 C 3.630616 3.050614 0.000000 14 H 4.134366 3.080938 1.105471 0.000000 15 H 4.558382 4.134382 1.104800 1.746126 0.000000 16 C 3.352633 3.021686 1.495085 2.176616 2.177369 17 S 2.453910 2.447130 1.789571 2.447135 2.453909 18 O 2.884052 3.585740 2.639631 3.585723 2.884017 19 O 3.208540 2.853349 2.679889 2.853396 3.208562 16 17 18 19 16 C 0.000000 17 S 2.523762 0.000000 18 O 3.041432 1.445489 0.000000 19 O 3.761512 1.442719 2.486644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499440 0.7296203 0.6523902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9824843856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906195481620E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.001178375 -0.000010169 -0.001920485 2 6 -0.000629183 0.000047580 -0.000096468 3 6 -0.000233383 -0.000003241 0.001381153 4 6 -0.000628643 -0.000047702 -0.000094814 5 6 -0.001177952 0.000010969 -0.001919394 6 1 -0.000122556 0.000005139 -0.000291152 7 1 -0.000051810 0.000004030 -0.000006246 8 1 -0.000051732 -0.000004041 -0.000005994 9 1 -0.000122505 -0.000004990 -0.000290965 10 6 -0.000269670 0.000181223 0.001782711 11 1 -0.000029111 -0.000035221 0.000229001 12 1 -0.000057625 0.000113832 0.000172162 13 6 -0.000269752 -0.000182524 0.001783290 14 1 -0.000057585 -0.000114022 0.000172183 15 1 -0.000029150 0.000035102 0.000229137 16 6 -0.000233536 0.000002305 0.001380844 17 16 0.001573482 0.000000233 0.000163220 18 8 0.004080769 0.000001373 0.000415874 19 8 -0.000511681 0.000000126 -0.003084056 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080769 RMS 0.000945563 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557097 at pt 36 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03595 # 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 -3.011912 -0.697448 0.229306 2 6 0 -1.853479 -1.413854 -0.112400 3 6 0 -0.691916 0.712933 -0.411571 4 6 0 -1.853572 1.413844 -0.111671 5 6 0 -3.011964 0.697185 0.229647 6 1 0 -3.913779 -1.241449 0.508195 7 1 0 -1.860338 -2.501929 -0.108248 8 1 0 -1.860503 2.501916 -0.106960 9 1 0 -3.913876 1.240984 0.508787 10 6 0 0.669744 1.313108 -0.555044 11 1 0 0.771803 2.277414 -0.025348 12 1 0 0.924598 1.548554 -1.604790 13 6 0 0.669808 -1.312733 -0.555868 14 1 0 0.924639 -1.547486 -1.605776 15 1 0 0.771934 -2.277375 -0.026799 16 6 0 -0.691877 -0.712714 -0.411972 17 16 0 1.668679 -0.000007 0.137106 18 8 0 1.511532 -0.000488 1.573982 19 8 0 3.000540 0.000222 -0.417896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.789674 2.441712 0.000000 4 C 2.432195 2.827699 1.389482 0.000000 5 C 1.394633 2.432195 2.407080 1.404268 0.000000 6 H 1.089532 2.158634 3.878916 3.417495 2.156192 7 H 2.167076 1.088104 3.434029 3.915780 3.416833 8 H 3.416832 3.915780 2.158435 1.088104 2.167076 9 H 2.156192 3.417495 3.392185 2.158634 1.089532 10 C 4.267568 3.741512 1.494962 2.563952 3.814456 11 H 4.819871 4.530468 2.176980 2.765104 4.108410 12 H 4.889227 4.326754 2.176040 3.156862 4.425665 13 C 3.814464 2.563955 2.445084 3.741521 4.267581 14 H 4.425666 3.156892 3.024710 4.326694 4.889189 15 H 4.108437 2.765102 3.351545 4.530517 4.819923 16 C 2.407080 1.389482 1.425647 2.441714 2.789676 17 S 4.733166 3.803526 2.526210 3.803566 4.733187 18 O 4.770268 4.020545 3.050668 4.020658 4.770325 19 O 6.087298 5.065021 3.760615 5.065028 6.087304 6 7 8 9 10 6 H 0.000000 7 H 2.487052 0.000000 8 H 4.313599 5.003844 0.000000 9 H 2.482433 4.313600 2.487053 0.000000 10 C 5.353964 4.599505 2.831288 4.706008 0.000000 11 H 5.884025 5.456845 2.643123 4.828568 1.104935 12 H 5.971492 5.138280 3.302905 5.288916 1.105601 13 C 4.706015 2.831288 4.599514 5.353981 2.625841 14 H 5.288933 3.302975 5.138201 5.971445 3.058105 15 H 4.828589 2.643088 5.456901 5.884090 3.630572 16 C 3.392186 2.158435 3.434030 3.878918 2.445084 17 S 5.730857 4.332871 4.332933 5.730892 1.789194 18 O 5.666559 4.522899 4.523076 5.666652 2.639487 19 O 7.085704 5.475836 5.475846 7.085716 2.678636 11 12 13 14 15 11 H 0.000000 12 H 1.746202 0.000000 13 C 3.630566 3.058123 0.000000 14 H 4.141373 3.096040 1.105601 0.000000 15 H 4.554789 4.141388 1.104934 1.746203 0.000000 16 C 3.351522 3.024754 1.494963 2.176036 2.176986 17 S 2.453044 2.446610 1.789191 2.446614 2.453043 18 O 2.879912 3.584497 2.639460 3.584481 2.879882 19 O 3.210447 2.848787 2.678656 2.848828 3.210466 16 17 18 19 16 C 0.000000 17 S 2.526195 0.000000 18 O 3.050621 1.445444 0.000000 19 O 3.760619 1.442873 2.486910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536101 0.7275999 0.6503860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8728263392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910971453494E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.001116774 -0.000010469 -0.001859227 2 6 -0.000607245 0.000046692 -0.000109999 3 6 -0.000232461 -0.000003666 0.001325526 4 6 -0.000606756 -0.000046791 -0.000108472 5 6 -0.001116391 0.000011277 -0.001858215 6 1 -0.000115097 0.000004974 -0.000280653 7 1 -0.000050162 0.000003947 -0.000008227 8 1 -0.000050090 -0.000003956 -0.000007995 9 1 -0.000115052 -0.000004827 -0.000280479 10 6 -0.000264570 0.000174505 0.001747452 11 1 -0.000029228 -0.000035790 0.000224429 12 1 -0.000054623 0.000111244 0.000170179 13 6 -0.000264642 -0.000175777 0.001747998 14 1 -0.000054586 -0.000111430 0.000170198 15 1 -0.000029264 0.000035675 0.000224560 16 6 -0.000232601 0.000002763 0.001325242 17 16 0.001499148 0.000000200 0.000184005 18 8 0.003994881 0.000001244 0.000388397 19 8 -0.000554487 0.000000186 -0.002994720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994881 RMS 0.000919100 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629255 at pt 36 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28030 # 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 -3.018143 -0.697442 0.218940 2 6 0 -1.856814 -1.413712 -0.113073 3 6 0 -0.693111 0.712855 -0.404220 4 6 0 -1.856904 1.413702 -0.112336 5 6 0 -3.018192 0.697184 0.219287 6 1 0 -3.922390 -1.241492 0.489897 7 1 0 -1.863647 -2.501797 -0.108864 8 1 0 -1.863807 2.501783 -0.107561 9 1 0 -3.922482 1.241035 0.490500 10 6 0 0.668216 1.314061 -0.545218 11 1 0 0.769837 2.275534 -0.010040 12 1 0 0.921128 1.556164 -1.594058 13 6 0 0.668279 -1.313693 -0.546039 14 1 0 0.921172 -1.555108 -1.595043 15 1 0 0.769966 -2.275504 -0.011482 16 6 0 -0.693073 -0.712640 -0.404623 17 16 0 1.671734 -0.000007 0.137480 18 8 0 1.528323 -0.000483 1.575749 19 8 0 2.998265 0.000223 -0.430533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.789809 2.441569 0.000000 4 C 2.432107 2.827414 1.389531 0.000000 5 C 1.394625 2.432107 2.407282 1.404265 0.000000 6 H 1.089528 2.158666 3.879067 3.417451 2.156216 7 H 2.167029 1.088114 3.433857 3.915506 3.416743 8 H 3.416743 3.915506 2.158425 1.088114 2.167029 9 H 2.156216 3.417451 3.392394 2.158666 1.089528 10 C 4.268409 3.742095 1.494838 2.563893 3.815050 11 H 4.820768 4.529950 2.176594 2.766403 4.110103 12 H 4.887080 4.327868 2.175466 3.151707 4.420895 13 C 3.815058 2.563895 2.445484 3.742103 4.268421 14 H 4.420896 3.151734 3.027809 4.327812 4.887044 15 H 4.110126 2.766401 3.350392 4.529995 4.820816 16 C 2.407283 1.389531 1.425495 2.441570 2.789811 17 S 4.742151 3.809461 2.528656 3.809497 4.742170 18 O 4.795522 4.038377 3.060049 4.038479 4.795574 19 O 6.091446 5.066733 3.759627 5.066739 6.091451 6 7 8 9 10 6 H 0.000000 7 H 2.487028 0.000000 8 H 4.313563 5.003580 0.000000 9 H 2.482527 4.313563 2.487028 0.000000 10 C 5.354995 4.600164 2.830789 4.706650 0.000000 11 H 5.885270 5.455996 2.645142 4.831003 1.105067 12 H 5.969038 5.140800 3.295411 5.282542 1.105732 13 C 4.706657 2.830788 4.600172 5.355011 2.627754 14 H 5.282558 3.295476 5.140727 5.968994 3.065657 15 H 4.831021 2.645110 5.456048 5.885329 3.630455 16 C 3.392394 2.158425 3.433858 3.879069 2.445484 17 S 5.741055 4.338036 4.338093 5.741086 1.788826 18 O 5.694686 4.538717 4.538879 5.694771 2.639377 19 O 7.091158 5.477387 5.477395 7.091168 2.677397 11 12 13 14 15 11 H 0.000000 12 H 1.746281 0.000000 13 C 3.630449 3.065674 0.000000 14 H 4.148368 3.111272 1.105732 0.000000 15 H 4.551039 4.148382 1.105067 1.746281 0.000000 16 C 3.350371 3.027850 1.494838 2.175462 2.176599 17 S 2.452197 2.446079 1.788824 2.446082 2.452196 18 O 2.875810 3.583226 2.639352 3.583212 2.875783 19 O 3.212437 2.844159 2.677415 2.844197 3.212453 16 17 18 19 16 C 0.000000 17 S 2.528643 0.000000 18 O 3.060006 1.445401 0.000000 19 O 3.759631 1.443026 2.487146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571273 0.7256145 0.6484251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7645480038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915611900851E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 -0.001057602 -0.000010714 -0.001800490 2 6 -0.000584480 0.000045811 -0.000120512 3 6 -0.000230045 -0.000003891 0.001273657 4 6 -0.000584037 -0.000045886 -0.000119108 5 6 -0.001057253 0.000011524 -0.001799553 6 1 -0.000107995 0.000004836 -0.000270743 7 1 -0.000048385 0.000003868 -0.000009764 8 1 -0.000048320 -0.000003875 -0.000009551 9 1 -0.000107955 -0.000004691 -0.000270583 10 6 -0.000258753 0.000169126 0.001712959 11 1 -0.000029230 -0.000036426 0.000220109 12 1 -0.000051857 0.000109002 0.000168338 13 6 -0.000258815 -0.000170368 0.001713469 14 1 -0.000051823 -0.000109182 0.000168355 15 1 -0.000029263 0.000036314 0.000220235 16 6 -0.000230173 0.000003019 0.001273402 17 16 0.001427737 0.000000171 0.000198328 18 8 0.003901907 0.000001128 0.000357802 19 8 -0.000593658 0.000000236 -0.002906351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901907 RMS 0.000892814 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718703 at pt 36 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52466 # 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 -3.024218 -0.697438 0.208604 2 6 0 -1.860115 -1.413570 -0.113819 3 6 0 -0.694325 0.712774 -0.396943 4 6 0 -1.860203 1.413559 -0.113074 5 6 0 -3.024266 0.697185 0.208956 6 1 0 -3.930748 -1.241534 0.471712 7 1 0 -1.866929 -2.501664 -0.109592 8 1 0 -1.867085 2.501650 -0.108275 9 1 0 -3.930837 1.241085 0.472326 10 6 0 0.666678 1.315013 -0.535302 11 1 0 0.767819 2.273572 0.005438 12 1 0 0.917743 1.563859 -1.583147 13 6 0 0.666740 -1.314652 -0.536121 14 1 0 0.917789 -1.562815 -1.584132 15 1 0 0.767945 -2.273551 0.004004 16 6 0 -0.694288 -0.712564 -0.397348 17 16 0 1.674725 -0.000007 0.137890 18 8 0 1.545194 -0.000479 1.577435 19 8 0 2.995763 0.000224 -0.443161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.789944 2.441427 0.000000 4 C 2.432018 2.827129 1.389587 0.000000 5 C 1.394622 2.432019 2.407484 1.404257 0.000000 6 H 1.089524 2.158695 3.879216 3.417404 2.156242 7 H 2.166980 1.088124 3.433684 3.915231 3.416656 8 H 3.416656 3.915230 2.158419 1.088124 2.166980 9 H 2.156242 3.417404 3.392602 2.158695 1.089524 10 C 4.269200 3.742659 1.494712 2.563809 3.815586 11 H 4.821589 4.529379 2.176205 2.767701 4.111730 12 H 4.884966 4.329031 2.174900 3.146537 4.416129 13 C 3.815592 2.563810 2.445880 3.742666 4.269210 14 H 4.416130 3.146561 3.030946 4.328978 4.884932 15 H 4.111751 2.767698 3.349199 4.529421 4.821633 16 C 2.407485 1.389587 1.425338 2.441428 2.789945 17 S 4.750945 3.815313 2.531107 3.815346 4.750962 18 O 4.820683 4.056267 3.069584 4.056360 4.820730 19 O 6.095219 5.068218 3.758539 5.068222 6.095224 6 7 8 9 10 6 H 0.000000 7 H 2.487005 0.000000 8 H 4.313527 5.003315 0.000000 9 H 2.482619 4.313528 2.487005 0.000000 10 C 5.355963 4.600807 2.830267 4.707220 0.000000 11 H 5.886418 5.455091 2.647199 4.833361 1.105199 12 H 5.966619 5.143369 3.287852 5.276162 1.105865 13 C 4.707226 2.830266 4.600814 5.355976 2.629666 14 H 5.276176 3.287912 5.143302 5.966578 3.073271 15 H 4.833377 2.647169 5.455139 5.886472 3.630276 16 C 3.392602 2.158419 3.433685 3.879218 2.445880 17 S 5.751013 4.343139 4.343190 5.751042 1.788470 18 O 5.722656 4.554622 4.554768 5.722733 2.639312 19 O 7.096162 5.478730 5.478738 7.096171 2.676154 11 12 13 14 15 11 H 0.000000 12 H 1.746360 0.000000 13 C 3.630270 3.073287 0.000000 14 H 4.155369 3.126674 1.105865 0.000000 15 H 4.547124 4.155383 1.105199 1.746361 0.000000 16 C 3.349179 3.030984 1.494713 2.174897 2.176210 17 S 2.451363 2.445540 1.788468 2.445543 2.451363 18 O 2.871723 3.581917 2.639290 3.581904 2.871699 19 O 3.214512 2.839487 2.676170 2.839520 3.214526 16 17 18 19 16 C 0.000000 17 S 2.531094 0.000000 18 O 3.069546 1.445361 0.000000 19 O 3.758542 1.443178 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605073 0.7236666 0.6465075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6578691823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920118928332E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 -0.001000815 -0.000010927 -0.001743893 2 6 -0.000561330 0.000044935 -0.000128555 3 6 -0.000226571 -0.000003972 0.001224894 4 6 -0.000560929 -0.000044992 -0.000127264 5 6 -0.001000499 0.000011735 -0.001743027 6 1 -0.000101229 0.000004720 -0.000261331 7 1 -0.000046532 0.000003792 -0.000010942 8 1 -0.000046474 -0.000003797 -0.000010745 9 1 -0.000101194 -0.000004578 -0.000261183 10 6 -0.000252445 0.000164518 0.001678682 11 1 -0.000029127 -0.000037097 0.000215884 12 1 -0.000049297 0.000106932 0.000166545 13 6 -0.000252498 -0.000165729 0.001679157 14 1 -0.000049266 -0.000107106 0.000166559 15 1 -0.000029158 0.000036986 0.000216003 16 6 -0.000226688 0.000003131 0.001224660 17 16 0.001359139 0.000000146 0.000207856 18 8 0.003804247 0.000001024 0.000325359 19 8 -0.000629333 0.000000278 -0.002818660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804247 RMS 0.000866767 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003823597 at pt 36 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.76901 # 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 -3.030142 -0.697436 0.198292 2 6 0 -1.863378 -1.413427 -0.114629 3 6 0 -0.695554 0.712691 -0.389733 4 6 0 -1.863464 1.413416 -0.113876 5 6 0 -3.030188 0.697188 0.198649 6 1 0 -3.938863 -1.241575 0.453623 7 1 0 -1.870177 -2.501532 -0.110415 8 1 0 -1.870328 2.501518 -0.109084 9 1 0 -3.938948 1.241135 0.454247 10 6 0 0.665132 1.315967 -0.525296 11 1 0 0.765753 2.271525 0.021094 12 1 0 0.914437 1.571650 -1.572055 13 6 0 0.665194 -1.315614 -0.526112 14 1 0 0.914485 -1.570617 -1.573040 15 1 0 0.765878 -2.271512 0.019669 16 6 0 -0.695517 -0.712486 -0.390139 17 16 0 1.677652 -0.000006 0.138330 18 8 0 1.562125 -0.000474 1.579029 19 8 0 2.993034 0.000225 -0.455778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.790077 2.441285 0.000000 4 C 2.431929 2.826843 1.389649 0.000000 5 C 1.394624 2.431930 2.407685 1.404243 0.000000 6 H 1.089521 2.158722 3.879362 3.417354 2.156270 7 H 2.166929 1.088134 3.433509 3.914955 3.416570 8 H 3.416570 3.914955 2.158416 1.088134 2.166929 9 H 2.156270 3.417354 3.392810 2.158722 1.089521 10 C 4.269943 3.743208 1.494586 2.563700 3.816067 11 H 4.822338 4.528756 2.175813 2.768998 4.113299 12 H 4.882886 4.330246 2.174343 3.141346 4.411365 13 C 3.816073 2.563702 2.446273 3.743214 4.269953 14 H 4.411365 3.141369 3.034129 4.330198 4.882854 15 H 4.113319 2.768996 3.347964 4.528793 4.822378 16 C 2.407685 1.389649 1.425176 2.441286 2.790078 17 S 4.759550 3.821078 2.533553 3.821108 4.759566 18 O 4.845730 4.074185 3.079244 4.074269 4.845773 19 O 6.098622 5.069472 3.757347 5.069475 6.098626 6 7 8 9 10 6 H 0.000000 7 H 2.486984 0.000000 8 H 4.313492 5.003050 0.000000 9 H 2.482710 4.313492 2.486985 0.000000 10 C 5.356871 4.601437 2.829721 4.707723 0.000000 11 H 5.887475 5.454127 2.649296 4.835653 1.105331 12 H 5.964237 5.145996 3.280222 5.269771 1.105998 13 C 4.707728 2.829720 4.601443 5.356883 2.631581 14 H 5.269783 3.280277 5.145934 5.964198 3.080960 15 H 4.835667 2.649268 5.454171 5.887524 3.630034 16 C 3.392810 2.158416 3.433510 3.879364 2.446273 17 S 5.760741 4.348171 4.348218 5.760766 1.788122 18 O 5.750455 4.570581 4.570714 5.750524 2.639280 19 O 7.100724 5.479863 5.479868 7.100731 2.674909 11 12 13 14 15 11 H 0.000000 12 H 1.746441 0.000000 13 C 3.630029 3.080975 0.000000 14 H 4.162384 3.142267 1.105998 0.000000 15 H 4.543037 4.162397 1.105331 1.746441 0.000000 16 C 3.347946 3.034164 1.494586 2.174339 2.175818 17 S 2.450542 2.444998 1.788120 2.445000 2.450541 18 O 2.867638 3.580559 2.639260 3.580548 2.867617 19 O 3.216674 2.834786 2.674924 2.834817 3.216686 16 17 18 19 16 C 0.000000 17 S 2.533542 0.000000 18 O 3.079209 1.445324 0.000000 19 O 3.757350 1.443328 2.487558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637593 0.7217576 0.6446329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5529405616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924494557527E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000946392 -0.000011031 -0.001689123 2 6 -0.000538004 0.000044064 -0.000134600 3 6 -0.000222395 -0.000003864 0.001178728 4 6 -0.000537644 -0.000044105 -0.000133418 5 6 -0.000946109 0.000011836 -0.001688327 6 1 -0.000094778 0.000004622 -0.000252337 7 1 -0.000044638 0.000003718 -0.000011824 8 1 -0.000044586 -0.000003721 -0.000011645 9 1 -0.000094747 -0.000004482 -0.000252201 10 6 -0.000245803 0.000160322 0.001644318 11 1 -0.000028932 -0.000037777 0.000211657 12 1 -0.000046918 0.000104925 0.000164744 13 6 -0.000245848 -0.000161501 0.001644755 14 1 -0.000046888 -0.000105093 0.000164755 15 1 -0.000028962 0.000037669 0.000211770 16 6 -0.000222500 0.000003054 0.001178514 17 16 0.001293227 0.000000123 0.000213827 18 8 0.003703587 0.000000930 0.000291951 19 8 -0.000661670 0.000000312 -0.002731544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703587 RMS 0.000841004 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003942191 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01336 # 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 -3.035915 -0.697436 0.187999 2 6 0 -1.866599 -1.413285 -0.115494 3 6 0 -0.696794 0.712606 -0.382581 4 6 0 -1.866682 1.413273 -0.114735 5 6 0 -3.035959 0.697193 0.188361 6 1 0 -3.946740 -1.241615 0.435618 7 1 0 -1.873385 -2.501399 -0.111319 8 1 0 -1.873532 2.501385 -0.109975 9 1 0 -3.946822 1.241185 0.436251 10 6 0 0.663581 1.316924 -0.515198 11 1 0 0.763645 2.269389 0.036931 12 1 0 0.911203 1.579541 -1.560780 13 6 0 0.663643 -1.316578 -0.516012 14 1 0 0.911254 -1.578521 -1.561765 15 1 0 0.763768 -2.269386 0.035513 16 6 0 -0.696757 -0.712405 -0.382988 17 16 0 1.680516 -0.000006 0.138792 18 8 0 1.579100 -0.000470 1.580520 19 8 0 2.990083 0.000227 -0.468380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.790209 2.441145 0.000000 4 C 2.431840 2.826558 1.389717 0.000000 5 C 1.394628 2.431840 2.407884 1.404225 0.000000 6 H 1.089517 2.158746 3.879507 3.417303 2.156300 7 H 2.166876 1.088144 3.433334 3.914680 3.416486 8 H 3.416486 3.914679 2.158416 1.088144 2.166876 9 H 2.156300 3.417303 3.393017 2.158746 1.089517 10 C 4.270644 3.743743 1.494459 2.563568 3.816498 11 H 4.823021 4.528079 2.175419 2.770299 4.114818 12 H 4.880839 4.331517 2.173795 3.136134 4.406600 13 C 3.816503 2.563569 2.446666 3.743748 4.270652 14 H 4.406600 3.136154 3.037359 4.331472 4.880810 15 H 4.114836 2.770296 3.346687 4.528114 4.823057 16 C 2.407885 1.389717 1.425011 2.441145 2.790210 17 S 4.767971 3.826753 2.535990 3.826780 4.767985 18 O 4.870651 4.092108 3.089003 4.092184 4.870689 19 O 6.101657 5.070493 3.756050 5.070496 6.101660 6 7 8 9 10 6 H 0.000000 7 H 2.486965 0.000000 8 H 4.313456 5.002784 0.000000 9 H 2.482800 4.313456 2.486965 0.000000 10 C 5.357726 4.602055 2.829151 4.708163 0.000000 11 H 5.888449 5.453103 2.651435 4.837888 1.105463 12 H 5.961890 5.148684 3.272519 5.263366 1.106131 13 C 4.708168 2.829150 4.602061 5.357736 2.633502 14 H 5.263378 3.272570 5.148627 5.961854 3.088729 15 H 4.837901 2.651409 5.453143 5.888493 3.629730 16 C 3.393017 2.158416 3.433334 3.879508 2.446667 17 S 5.770243 4.353130 4.353171 5.770265 1.787782 18 O 5.778075 4.586570 4.586690 5.778137 2.639269 19 O 7.104850 5.480781 5.480785 7.104856 2.673668 11 12 13 14 15 11 H 0.000000 12 H 1.746523 0.000000 13 C 3.629725 3.088743 0.000000 14 H 4.169416 3.158062 1.106131 0.000000 15 H 4.538775 4.169427 1.105463 1.746524 0.000000 16 C 3.346671 3.037392 1.494459 2.173792 2.175423 17 S 2.449731 2.444454 1.787781 2.444457 2.449730 18 O 2.863546 3.579146 2.639251 3.579136 2.863527 19 O 3.218922 2.830073 2.673681 2.830100 3.218933 16 17 18 19 16 C 0.000000 17 S 2.535980 0.000000 18 O 3.088971 1.445290 0.000000 19 O 3.756053 1.443477 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668910 0.7198883 0.6428011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4498652811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928740763832E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.12D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894173 -0.000011157 -0.001635945 2 6 -0.000514852 0.000043200 -0.000138994 3 6 -0.000217660 -0.000003716 0.001134748 4 6 -0.000514530 -0.000043227 -0.000137917 5 6 -0.000893919 0.000011956 -0.001635215 6 1 -0.000088623 0.000004537 -0.000243702 7 1 -0.000042731 0.000003645 -0.000012473 8 1 -0.000042683 -0.000003647 -0.000012309 9 1 -0.000088596 -0.000004400 -0.000243578 10 6 -0.000238942 0.000156317 0.001609707 11 1 -0.000028660 -0.000038454 0.000207379 12 1 -0.000044695 0.000102916 0.000162900 13 6 -0.000238981 -0.000157463 0.001610108 14 1 -0.000044667 -0.000103079 0.000162908 15 1 -0.000028687 0.000038348 0.000207485 16 6 -0.000217755 0.000002936 0.001134552 17 16 0.001229879 0.000000104 0.000217118 18 8 0.003601112 0.000000844 0.000258226 19 8 -0.000690837 0.000000339 -0.002644999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601112 RMS 0.000815560 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004074209 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.25771 # 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 -3.041540 -0.697437 0.177723 2 6 0 -1.869772 -1.413142 -0.116409 3 6 0 -0.698042 0.712519 -0.375482 4 6 0 -1.869853 1.413130 -0.115643 5 6 0 -3.041583 0.697199 0.178089 6 1 0 -3.954385 -1.241654 0.417685 7 1 0 -1.876549 -2.501267 -0.112292 8 1 0 -1.876692 2.501252 -0.110937 9 1 0 -3.954464 1.241233 0.418327 10 6 0 0.662025 1.317885 -0.505011 11 1 0 0.761498 2.267162 0.052948 12 1 0 0.908037 1.587535 -1.549322 13 6 0 0.662087 -1.317545 -0.505822 14 1 0 0.908090 -1.586527 -1.550308 15 1 0 0.761620 -2.267168 0.051538 16 6 0 -0.698005 -0.712324 -0.375890 17 16 0 1.683318 -0.000006 0.139275 18 8 0 1.596108 -0.000467 1.581901 19 8 0 2.986911 0.000229 -0.480962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.790340 2.441006 0.000000 4 C 2.431750 2.826273 1.389790 0.000000 5 C 1.394637 2.431750 2.408083 1.404203 0.000000 6 H 1.089514 2.158767 3.879650 3.417249 2.156332 7 H 2.166821 1.088154 3.433157 3.914405 3.416403 8 H 3.416403 3.914405 2.158418 1.088154 2.166821 9 H 2.156332 3.417249 3.393223 2.158767 1.089514 10 C 4.271305 3.744265 1.494332 2.563413 3.816882 11 H 4.823642 4.527351 2.175023 2.771607 4.116294 12 H 4.878826 4.332843 2.173256 3.130899 4.401835 13 C 3.816886 2.563415 2.447060 3.744269 4.271312 14 H 4.401835 3.130918 3.040639 4.332802 4.878799 15 H 4.116309 2.771604 3.345369 4.527383 4.823675 16 C 2.408083 1.389789 1.424843 2.441006 2.790341 17 S 4.776209 3.832334 2.538413 3.832357 4.776221 18 O 4.895433 4.110017 3.098842 4.110086 4.895468 19 O 6.104329 5.071281 3.754645 5.071283 6.104331 6 7 8 9 10 6 H 0.000000 7 H 2.486947 0.000000 8 H 4.313421 5.002520 0.000000 9 H 2.482887 4.313421 2.486947 0.000000 10 C 5.358531 4.602663 2.828558 4.708546 0.000000 11 H 5.889345 5.452019 2.653621 4.840076 1.105595 12 H 5.959579 5.151435 3.264743 5.256947 1.106264 13 C 4.708550 2.828557 4.602668 5.358540 2.635430 14 H 5.256957 3.264790 5.151382 5.959546 3.096579 15 H 4.840087 2.653597 5.452056 5.889385 3.629362 16 C 3.393223 2.158418 3.433158 3.879651 2.447060 17 S 5.779524 4.358009 4.358046 5.779544 1.787450 18 O 5.805508 4.602569 4.602677 5.805565 2.639273 19 O 7.108547 5.481482 5.481485 7.108552 2.672432 11 12 13 14 15 11 H 0.000000 12 H 1.746607 0.000000 13 C 3.629357 3.096591 0.000000 14 H 4.176462 3.174062 1.106264 0.000000 15 H 4.534330 4.176473 1.105595 1.746607 0.000000 16 C 3.345353 3.040669 1.494332 2.173254 2.175026 17 S 2.448929 2.443912 1.787449 2.443914 2.448928 18 O 2.859442 3.577674 2.639257 3.577665 2.859426 19 O 3.221259 2.825359 2.672443 2.825383 3.221268 16 17 18 19 16 C 0.000000 17 S 2.538404 0.000000 18 O 3.098813 1.445260 0.000000 19 O 3.754648 1.443624 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699087 0.7180592 0.6410116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3487144402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932859497977E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 -0.000844084 -0.000011285 -0.001584155 2 6 -0.000491982 0.000042343 -0.000142058 3 6 -0.000212540 -0.000003509 0.001092640 4 6 -0.000491695 -0.000042357 -0.000141078 5 6 -0.000843858 0.000012074 -0.001583490 6 1 -0.000082746 0.000004463 -0.000235376 7 1 -0.000040828 0.000003575 -0.000012933 8 1 -0.000040786 -0.000003575 -0.000012784 9 1 -0.000082723 -0.000004329 -0.000235264 10 6 -0.000231944 0.000152377 0.001574790 11 1 -0.000028319 -0.000039115 0.000203022 12 1 -0.000042609 0.000100869 0.000160998 13 6 -0.000231977 -0.000153489 0.001575156 14 1 -0.000042583 -0.000101025 0.000161003 15 1 -0.000028345 0.000039012 0.000203121 16 6 -0.000212627 0.000002761 0.001092464 17 16 0.001168977 0.000000085 0.000218382 18 8 0.003497662 0.000000766 0.000224648 19 8 -0.000716994 0.000000360 -0.002559085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497662 RMS 0.000790458 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004218770 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50206 # 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 -3.047019 -0.697441 0.167461 2 6 0 -1.872898 -1.413000 -0.117369 3 6 0 -0.699295 0.712432 -0.368430 4 6 0 -1.872977 1.412988 -0.116596 5 6 0 -3.047060 0.697207 0.167831 6 1 0 -3.961804 -1.241693 0.399818 7 1 0 -1.879664 -2.501135 -0.113326 8 1 0 -1.879803 2.501120 -0.111959 9 1 0 -3.961881 1.241281 0.400468 10 6 0 0.660467 1.318849 -0.494734 11 1 0 0.759316 2.264841 0.069144 12 1 0 0.904936 1.595632 -1.537682 13 6 0 0.660529 -1.318517 -0.495543 14 1 0 0.904991 -1.594635 -1.538668 15 1 0 0.759435 -2.264856 0.067742 16 6 0 -0.699259 -0.712241 -0.368840 17 16 0 1.686059 -0.000005 0.139773 18 8 0 1.613141 -0.000463 1.583166 19 8 0 2.983520 0.000230 -0.493520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.790471 2.440868 0.000000 4 C 2.431661 2.825989 1.389866 0.000000 5 C 1.394648 2.431661 2.408280 1.404177 0.000000 6 H 1.089510 2.158786 3.879791 3.417194 2.156364 7 H 2.166766 1.088163 3.432981 3.914130 3.416322 8 H 3.416322 3.914130 2.158422 1.088163 2.166766 9 H 2.156364 3.417194 3.393428 2.158786 1.089510 10 C 4.271929 3.744775 1.494204 2.563238 3.817223 11 H 4.824206 4.526572 2.174625 2.772926 4.117732 12 H 4.876847 4.334226 2.172728 3.125643 4.397069 13 C 3.817226 2.563239 2.447454 3.744779 4.271935 14 H 4.397069 3.125660 3.043969 4.334189 4.876822 15 H 4.117746 2.772923 3.344007 4.526601 4.824236 16 C 2.408280 1.389866 1.424673 2.440868 2.790471 17 S 4.784267 3.837818 2.540817 3.837840 4.784278 18 O 4.920070 4.127898 3.108747 4.127959 4.920101 19 O 6.106639 5.071835 3.753133 5.071836 6.106641 6 7 8 9 10 6 H 0.000000 7 H 2.486930 0.000000 8 H 4.313385 5.002255 0.000000 9 H 2.482974 4.313385 2.486930 0.000000 10 C 5.359290 4.603261 2.827942 4.708875 0.000000 11 H 5.890170 5.450875 2.655857 4.842226 1.105727 12 H 5.957304 5.154249 3.256895 5.250514 1.106396 13 C 4.708878 2.827942 4.603265 5.359298 2.637365 14 H 5.250523 3.256938 5.154201 5.957274 3.104509 15 H 4.842235 2.655834 5.450909 5.890206 3.628928 16 C 3.393428 2.158422 3.432982 3.879792 2.447454 17 S 5.788590 4.362807 4.362840 5.788608 1.787125 18 O 5.832750 4.618563 4.618661 5.832801 2.639288 19 O 7.111818 5.481964 5.481966 7.111822 2.671204 11 12 13 14 15 11 H 0.000000 12 H 1.746692 0.000000 13 C 3.628923 3.104521 0.000000 14 H 4.183520 3.190267 1.106397 0.000000 15 H 4.529698 4.183530 1.105726 1.746693 0.000000 16 C 3.343993 3.043996 1.494205 2.172726 2.174628 17 S 2.448137 2.443372 1.787123 2.443374 2.448136 18 O 2.855325 3.576138 2.639273 3.576130 2.855311 19 O 3.223684 2.820655 2.671215 2.820677 3.223692 16 17 18 19 16 C 0.000000 17 S 2.540809 0.000000 18 O 3.108721 1.445234 0.000000 19 O 3.753136 1.443768 2.488084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728177 0.7162705 0.6392639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2495365517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936852698349E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000796017 -0.000011415 -0.001533607 2 6 -0.000469524 0.000041492 -0.000144030 3 6 -0.000207129 -0.000003289 0.001052154 4 6 -0.000469272 -0.000041496 -0.000143145 5 6 -0.000795817 0.000012195 -0.001533005 6 1 -0.000077134 0.000004398 -0.000227318 7 1 -0.000038944 0.000003505 -0.000013241 8 1 -0.000038907 -0.000003504 -0.000013107 9 1 -0.000077114 -0.000004268 -0.000227217 10 6 -0.000224868 0.000148434 0.001539561 11 1 -0.000027923 -0.000039753 0.000198575 12 1 -0.000040642 0.000098762 0.000159028 13 6 -0.000224899 -0.000149511 0.001539890 14 1 -0.000040618 -0.000098913 0.000159030 15 1 -0.000027946 0.000039653 0.000198669 16 6 -0.000207205 0.000002567 0.001051992 17 16 0.001110410 0.000000073 0.000218104 18 8 0.003393846 0.000000695 0.000191557 19 8 -0.000740296 0.000000374 -0.002473891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393846 RMS 0.000765719 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004375377 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.74641 # 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 -3.052353 -0.697445 0.157210 2 6 0 -1.875972 -1.412859 -0.118368 3 6 0 -0.700552 0.712343 -0.361423 4 6 0 -1.876050 1.412847 -0.117590 5 6 0 -3.052393 0.697217 0.157584 6 1 0 -3.969001 -1.241730 0.382009 7 1 0 -1.882727 -2.501003 -0.114413 8 1 0 -1.882864 2.500989 -0.113036 9 1 0 -3.969075 1.241328 0.382667 10 6 0 0.658907 1.319816 -0.484371 11 1 0 0.757100 2.262424 0.085514 12 1 0 0.901895 1.603829 -1.525859 13 6 0 0.658968 -1.319491 -0.485177 14 1 0 0.901952 -1.602844 -1.526847 15 1 0 0.757218 -2.262449 0.084120 16 6 0 -0.700517 -0.712157 -0.361833 17 16 0 1.688739 -0.000005 0.140284 18 8 0 1.630189 -0.000460 1.584309 19 8 0 2.979912 0.000232 -0.506051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.790600 2.440732 0.000000 4 C 2.431571 2.825706 1.389947 0.000000 5 C 1.394662 2.431571 2.408475 1.404148 0.000000 6 H 1.089507 2.158804 3.879930 3.417137 2.156398 7 H 2.166708 1.088173 3.432805 3.913857 3.416243 8 H 3.416243 3.913857 2.158427 1.088173 2.166709 9 H 2.156398 3.417137 3.393632 2.158804 1.089507 10 C 4.272518 3.745274 1.494077 2.563042 3.817523 11 H 4.824717 4.525743 2.174225 2.774259 4.119139 12 H 4.874901 4.335664 2.172210 3.120364 4.392303 13 C 3.817526 2.563043 2.447848 3.745278 4.272523 14 H 4.392302 3.120380 3.047347 4.335630 4.874878 15 H 4.119151 2.774256 3.342603 4.525769 4.824744 16 C 2.408475 1.389947 1.424501 2.440732 2.790600 17 S 4.792146 3.843205 2.543200 3.843224 4.792156 18 O 4.944552 4.145738 3.118704 4.145793 4.944580 19 O 6.108591 5.072153 3.751511 5.072154 6.108592 6 7 8 9 10 6 H 0.000000 7 H 2.486914 0.000000 8 H 4.313349 5.001992 0.000000 9 H 2.483058 4.313349 2.486915 0.000000 10 C 5.360006 4.603849 2.827306 4.709154 0.000000 11 H 5.890929 5.449670 2.658147 4.844344 1.105858 12 H 5.955065 5.157126 3.248977 5.244067 1.106528 13 C 4.709157 2.827305 4.603853 5.360013 2.639306 14 H 5.244075 3.249015 5.157083 5.955037 3.112517 15 H 4.844353 2.658126 5.449701 5.890962 3.628424 16 C 3.393632 2.158427 3.432805 3.879930 2.447848 17 S 5.797443 4.367521 4.367550 5.797459 1.786806 18 O 5.859796 4.634539 4.634627 5.859841 2.639309 19 O 7.114669 5.482228 5.482229 7.114672 2.669988 11 12 13 14 15 11 H 0.000000 12 H 1.746780 0.000000 13 C 3.628420 3.112528 0.000000 14 H 4.190583 3.206673 1.106529 0.000000 15 H 4.524873 4.190593 1.105858 1.746780 0.000000 16 C 3.342590 3.047372 1.494078 2.172208 2.174229 17 S 2.447354 2.442835 1.786805 2.442837 2.447353 18 O 2.851195 3.574535 2.639296 3.574528 2.851182 19 O 3.226198 2.815970 2.669997 2.815989 3.226204 16 17 18 19 16 C 0.000000 17 S 2.543193 0.000000 18 O 3.118681 1.445211 0.000000 19 O 3.751514 1.443910 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756223 0.7145223 0.6375577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1523652820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940722298809E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749962 -0.000011433 -0.001484156 2 6 -0.000447404 0.000040649 -0.000145151 3 6 -0.000201572 -0.000002927 0.001013111 4 6 -0.000447182 -0.000040642 -0.000144352 5 6 -0.000749785 0.000012199 -0.001483610 6 1 -0.000071772 0.000004340 -0.000219500 7 1 -0.000037090 0.000003436 -0.000013431 8 1 -0.000037057 -0.000003435 -0.000013309 9 1 -0.000071755 -0.000004213 -0.000219408 10 6 -0.000217753 0.000144434 0.001504038 11 1 -0.000027480 -0.000040366 0.000194038 12 1 -0.000038781 0.000096593 0.000156992 13 6 -0.000217777 -0.000145478 0.001504335 14 1 -0.000038760 -0.000096736 0.000156991 15 1 -0.000027502 0.000040268 0.000194125 16 6 -0.000201642 0.000002236 0.001012968 17 16 0.001054072 0.000000056 0.000216634 18 8 0.003290100 0.000000632 0.000159190 19 8 -0.000760898 0.000000386 -0.002389506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290100 RMS 0.000741355 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004544309 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99077 # 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 -3.057543 -0.697451 0.146970 2 6 0 -1.878994 -1.412718 -0.119405 3 6 0 -0.701812 0.712255 -0.354457 4 6 0 -1.879070 1.412706 -0.118621 5 6 0 -3.057582 0.697228 0.147348 6 1 0 -3.975980 -1.241767 0.364253 7 1 0 -1.885737 -2.500873 -0.115546 8 1 0 -1.885871 2.500858 -0.114160 9 1 0 -3.976052 1.241375 0.364919 10 6 0 0.657345 1.320785 -0.473921 11 1 0 0.754854 2.259909 0.102057 12 1 0 0.898913 1.612124 -1.513855 13 6 0 0.657407 -1.320467 -0.474726 14 1 0 0.898971 -1.611151 -1.514844 15 1 0 0.754971 -2.259943 0.100669 16 6 0 -0.701777 -0.712073 -0.354868 17 16 0 1.691360 -0.000005 0.140808 18 8 0 1.647247 -0.000457 1.585326 19 8 0 2.976087 0.000235 -0.518550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.790728 2.440597 0.000000 4 C 2.431481 2.825424 1.390031 0.000000 5 C 1.394679 2.431481 2.408669 1.404115 0.000000 6 H 1.089504 2.158819 3.880067 3.417079 2.156433 7 H 2.166650 1.088182 3.432629 3.913586 3.416165 8 H 3.416165 3.913586 2.158435 1.088182 2.166650 9 H 2.156433 3.417079 3.393835 2.158819 1.089504 10 C 4.273075 3.745763 1.493951 2.562829 3.817785 11 H 4.825180 4.524864 2.173825 2.775610 4.120521 12 H 4.872988 4.337157 2.171702 3.115065 4.387537 13 C 3.817788 2.562829 2.448244 3.745766 4.273080 14 H 4.387536 3.115079 3.050773 4.337126 4.872967 15 H 4.120532 2.775607 3.341154 4.524888 4.825204 16 C 2.408669 1.390031 1.424328 2.440598 2.790729 17 S 4.799848 3.848493 2.545560 3.848510 4.799857 18 O 4.968875 4.163528 3.128705 4.163577 4.968900 19 O 6.110186 5.072235 3.749779 5.072235 6.110187 6 7 8 9 10 6 H 0.000000 7 H 2.486900 0.000000 8 H 4.313314 5.001731 0.000000 9 H 2.483142 4.313314 2.486900 0.000000 10 C 5.360682 4.604429 2.826650 4.709387 0.000000 11 H 5.891627 5.448405 2.660496 4.846440 1.105990 12 H 5.952862 5.160066 3.240990 5.237607 1.106660 13 C 4.709390 2.826650 4.604432 5.360688 2.641251 14 H 5.237614 3.241025 5.160027 5.952836 3.120600 15 H 4.846447 2.660476 5.448433 5.891657 3.627849 16 C 3.393835 2.158435 3.432629 3.880068 2.448244 17 S 5.806087 4.372148 4.372174 5.806101 1.786495 18 O 5.886642 4.650486 4.650564 5.886682 2.639333 19 O 7.117103 5.482270 5.482270 7.117105 2.668784 11 12 13 14 15 11 H 0.000000 12 H 1.746868 0.000000 13 C 3.627846 3.120610 0.000000 14 H 4.197647 3.223275 1.106660 0.000000 15 H 4.519852 4.197655 1.105990 1.746869 0.000000 16 C 3.341142 3.050795 1.493951 2.171700 2.173828 17 S 2.446580 2.442303 1.786493 2.442304 2.446580 18 O 2.847052 3.572862 2.639322 3.572856 2.847040 19 O 3.228801 2.811312 2.668792 2.811329 3.228807 16 17 18 19 16 C 0.000000 17 S 2.545553 0.000000 18 O 3.128684 1.445191 0.000000 19 O 3.749782 1.444049 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783264 0.7128144 0.6358925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0572243404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944470232818E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000705761 -0.000011472 -0.001435737 2 6 -0.000425821 0.000039812 -0.000145540 3 6 -0.000195855 -0.000002568 0.000975341 4 6 -0.000425624 -0.000039797 -0.000144824 5 6 -0.000705605 0.000012224 -0.001435241 6 1 -0.000066649 0.000004287 -0.000211892 7 1 -0.000035270 0.000003369 -0.000013523 8 1 -0.000035242 -0.000003367 -0.000013413 9 1 -0.000066634 -0.000004163 -0.000211809 10 6 -0.000210631 0.000140373 0.001468269 11 1 -0.000026999 -0.000040949 0.000189413 12 1 -0.000037014 0.000094352 0.000154890 13 6 -0.000210652 -0.000141381 0.001468535 14 1 -0.000036995 -0.000094490 0.000154887 15 1 -0.000027019 0.000040853 0.000189495 16 6 -0.000195916 0.000001905 0.000975212 17 16 0.000999882 0.000000044 0.000214237 18 8 0.003186748 0.000000573 0.000127726 19 8 -0.000778943 0.000000394 -0.002306025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186748 RMS 0.000717376 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004726032 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23512 # 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 -3.062591 -0.697457 0.136739 2 6 0 -1.881962 -1.412578 -0.120475 3 6 0 -0.703073 0.712165 -0.347530 4 6 0 -1.882037 1.412566 -0.119687 5 6 0 -3.062629 0.697240 0.137120 6 1 0 -3.982744 -1.241803 0.346547 7 1 0 -1.888692 -2.500743 -0.116722 8 1 0 -1.888823 2.500728 -0.115326 9 1 0 -3.982813 1.241420 0.347219 10 6 0 0.655784 1.321755 -0.463388 11 1 0 0.752580 2.257292 0.118767 12 1 0 0.895986 1.620515 -1.501670 13 6 0 0.655845 -1.321444 -0.464190 14 1 0 0.896046 -1.619552 -1.502660 15 1 0 0.752695 -2.257335 0.117386 16 6 0 -0.703039 -0.711988 -0.347942 17 16 0 1.693920 -0.000005 0.141341 18 8 0 1.664309 -0.000454 1.586213 19 8 0 2.972048 0.000237 -0.531015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.790855 2.440465 0.000000 4 C 2.431391 2.825145 1.390118 0.000000 5 C 1.394698 2.431391 2.408861 1.404080 0.000000 6 H 1.089501 2.158832 3.880202 3.417019 2.156469 7 H 2.166591 1.088192 3.432454 3.913316 3.416088 8 H 3.416088 3.913316 2.158443 1.088192 2.166591 9 H 2.156469 3.417019 3.394036 2.158832 1.089501 10 C 4.273602 3.746241 1.493826 2.562598 3.818013 11 H 4.825598 4.523936 2.173425 2.776981 4.121883 12 H 4.871109 4.338704 2.171204 3.109747 4.382773 13 C 3.818015 2.562599 2.448640 3.746243 4.273606 14 H 4.382772 3.109760 3.054246 4.338675 4.871090 15 H 4.121892 2.776979 3.339662 4.523958 4.825619 16 C 2.408861 1.390118 1.424154 2.440465 2.790856 17 S 4.807375 3.853680 2.547893 3.853694 4.807383 18 O 4.993033 4.181259 3.138740 4.181302 4.993054 19 O 6.111426 5.072081 3.747936 5.072081 6.111427 6 7 8 9 10 6 H 0.000000 7 H 2.486886 0.000000 8 H 4.313278 5.001471 0.000000 9 H 2.483223 4.313278 2.486886 0.000000 10 C 5.361320 4.604999 2.825977 4.709577 0.000000 11 H 5.892269 5.447079 2.662906 4.848519 1.106121 12 H 5.950695 5.163068 3.232937 5.231136 1.106790 13 C 4.709580 2.825977 4.605002 5.361325 2.643199 14 H 5.231142 3.232969 5.163032 5.950671 3.128754 15 H 4.848525 2.662889 5.447104 5.892296 3.627200 16 C 3.394036 2.158443 3.432454 3.880203 2.448640 17 S 5.814523 4.376687 4.376710 5.814536 1.786189 18 O 5.913284 4.666396 4.666465 5.913320 2.639360 19 O 7.119122 5.482091 5.482091 7.119124 2.667595 11 12 13 14 15 11 H 0.000000 12 H 1.746959 0.000000 13 C 3.627196 3.128763 0.000000 14 H 4.204704 3.240068 1.106790 0.000000 15 H 4.514628 4.204711 1.106121 1.746959 0.000000 16 C 3.339651 3.054266 1.493826 2.171202 2.173428 17 S 2.445817 2.441775 1.786188 2.441777 2.445817 18 O 2.842897 3.571117 2.639350 3.571112 2.842887 19 O 3.231494 2.806689 2.667602 2.806705 3.231499 16 17 18 19 16 C 0.000000 17 S 2.547887 0.000000 18 O 3.138722 1.445176 0.000000 19 O 3.747938 1.444186 2.488541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809332 0.7111469 0.6342680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9641317116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948098436425E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 -0.000663382 -0.000011464 -0.001388260 2 6 -0.000404725 0.000038981 -0.000145351 3 6 -0.000190057 -0.000002157 0.000938733 4 6 -0.000404556 -0.000038958 -0.000144705 5 6 -0.000663245 0.000012200 -0.001387811 6 1 -0.000061754 0.000004239 -0.000204480 7 1 -0.000033494 0.000003302 -0.000013539 8 1 -0.000033469 -0.000003299 -0.000013439 9 1 -0.000061742 -0.000004118 -0.000204405 10 6 -0.000203528 0.000136252 0.001432289 11 1 -0.000026486 -0.000041500 0.000184707 12 1 -0.000035335 0.000092048 0.000152723 13 6 -0.000203544 -0.000137225 0.001432522 14 1 -0.000035318 -0.000092181 0.000152717 15 1 -0.000026504 0.000041406 0.000184784 16 6 -0.000190111 0.000001523 0.000938619 17 16 0.000947732 0.000000033 0.000211151 18 8 0.003084037 0.000000520 0.000097306 19 8 -0.000794519 0.000000398 -0.002223562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084037 RMS 0.000693789 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004919709 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.47947 # 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 -3.067497 -0.697465 0.126517 2 6 0 -1.884875 -1.412439 -0.121578 3 6 0 -0.704334 0.712076 -0.340640 4 6 0 -1.884948 1.412428 -0.120784 5 6 0 -3.067534 0.697253 0.126901 6 1 0 -3.989294 -1.241838 0.328888 7 1 0 -1.891589 -2.500613 -0.117935 8 1 0 -1.891718 2.500599 -0.116531 9 1 0 -3.989362 1.241465 0.329566 10 6 0 0.654222 1.322725 -0.452771 11 1 0 0.750279 2.254572 0.135641 12 1 0 0.893113 1.628998 -1.489303 13 6 0 0.654283 -1.322422 -0.453572 14 1 0 0.893175 -1.628046 -1.490295 15 1 0 0.750393 -2.254625 0.134267 16 6 0 -0.704300 -0.711903 -0.341053 17 16 0 1.696421 -0.000005 0.141882 18 8 0 1.681371 -0.000451 1.586967 19 8 0 2.967794 0.000239 -0.543442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.790982 2.440334 0.000000 4 C 2.431302 2.824867 1.390208 0.000000 5 C 1.394719 2.431302 2.409051 1.404042 0.000000 6 H 1.089498 2.158843 3.880336 3.416958 2.156505 7 H 2.166532 1.088201 3.432280 3.913048 3.416013 8 H 3.416013 3.913048 2.158453 1.088201 2.166532 9 H 2.156505 3.416958 3.394236 2.158843 1.089498 10 C 4.274101 3.746709 1.493701 2.562352 3.818207 11 H 4.825973 4.522960 2.173025 2.778378 4.123229 12 H 4.869264 4.340303 2.170717 3.104411 4.378012 13 C 3.818209 2.562352 2.449036 3.746711 4.274104 14 H 4.378012 3.104422 3.057763 4.340278 4.869247 15 H 4.123237 2.778375 3.338125 4.522980 4.825992 16 C 2.409051 1.390208 1.423979 2.440334 2.790982 17 S 4.814727 3.858765 2.550199 3.858778 4.814734 18 O 5.017020 4.198922 3.148802 4.198961 5.017040 19 O 6.112313 5.071689 3.745980 5.071688 6.112314 6 7 8 9 10 6 H 0.000000 7 H 2.486872 0.000000 8 H 4.313242 5.001213 0.000000 9 H 2.483303 4.313242 2.486872 0.000000 10 C 5.361923 4.605561 2.825288 4.709727 0.000000 11 H 5.892859 5.445691 2.665383 4.850587 1.106252 12 H 5.948564 5.166131 3.224822 5.224657 1.106920 13 C 4.709729 2.825288 4.605563 5.361927 2.645147 14 H 5.224662 3.224850 5.166098 5.948543 3.136974 15 H 4.850593 2.665367 5.445714 5.892882 3.626471 16 C 3.394236 2.158453 3.432280 3.880337 2.449036 17 S 5.822755 4.381137 4.381157 5.822766 1.785891 18 O 5.939718 4.682259 4.682321 5.939750 2.639387 19 O 7.120730 5.481690 5.481689 7.120731 2.666422 11 12 13 14 15 11 H 0.000000 12 H 1.747051 0.000000 13 C 3.626468 3.136982 0.000000 14 H 4.211747 3.257044 1.106920 0.000000 15 H 4.509197 4.211754 1.106252 1.747051 0.000000 16 C 3.338115 3.057781 1.493701 2.170715 2.173027 17 S 2.445064 2.441253 1.785890 2.441255 2.445064 18 O 2.838734 3.569299 2.639378 3.569294 2.838725 19 O 3.234276 2.802108 2.666429 2.802122 3.234280 16 17 18 19 16 C 0.000000 17 S 2.550194 0.000000 18 O 3.148786 1.445163 0.000000 19 O 3.745982 1.444320 2.488680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834455 0.7095195 0.6326837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8730990927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951608848940E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000622730 -0.000011465 -0.001341689 2 6 -0.000384208 0.000038159 -0.000144664 3 6 -0.000184177 -0.000001741 0.000903184 4 6 -0.000384060 -0.000038129 -0.000144087 5 6 -0.000622612 0.000012184 -0.001341286 6 1 -0.000057079 0.000004193 -0.000197241 7 1 -0.000031760 0.000003236 -0.000013488 8 1 -0.000031739 -0.000003232 -0.000013401 9 1 -0.000057069 -0.000004077 -0.000197173 10 6 -0.000196452 0.000132052 0.001396156 11 1 -0.000025947 -0.000042018 0.000179928 12 1 -0.000033734 0.000089683 0.000150500 13 6 -0.000196467 -0.000132993 0.001396362 14 1 -0.000033717 -0.000089809 0.000150491 15 1 -0.000025964 0.000041925 0.000179999 16 6 -0.000184227 0.000001135 0.000903078 17 16 0.000897569 0.000000025 0.000207491 18 8 0.002982155 0.000000473 0.000068009 19 8 -0.000807783 0.000000400 -0.002142170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982155 RMS 0.000670600 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005128071 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72382 # 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 -3.072262 -0.697474 0.116303 2 6 0 -1.887731 -1.412301 -0.122710 3 6 0 -0.705594 0.711986 -0.333786 4 6 0 -1.887803 1.412290 -0.121913 5 6 0 -3.072299 0.697267 0.116691 6 1 0 -3.995635 -1.241872 0.311273 7 1 0 -1.894428 -2.500485 -0.119183 8 1 0 -1.894554 2.500471 -0.117771 9 1 0 -3.995701 1.241509 0.311958 10 6 0 0.652662 1.323695 -0.442073 11 1 0 0.747954 2.251745 0.152674 12 1 0 0.890293 1.637569 -1.476756 13 6 0 0.652723 -1.323399 -0.442872 14 1 0 0.890357 -1.636629 -1.477750 15 1 0 0.748066 -2.251808 0.151306 16 6 0 -0.705560 -0.711818 -0.334199 17 16 0 1.698863 -0.000005 0.142431 18 8 0 1.698428 -0.000449 1.587585 19 8 0 2.963328 0.000241 -0.555828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.791106 2.440205 0.000000 4 C 2.431212 2.824592 1.390300 0.000000 5 C 1.394741 2.431212 2.409240 1.404001 0.000000 6 H 1.089495 2.158853 3.880468 3.416897 2.156542 7 H 2.166471 1.088210 3.432106 3.912782 3.415939 8 H 3.415939 3.912782 2.158464 1.088210 2.166471 9 H 2.156542 3.416897 3.394434 2.158853 1.089495 10 C 4.274572 3.747168 1.493577 2.562091 3.818371 11 H 4.826309 4.521937 2.172626 2.779801 4.124563 12 H 4.867454 4.341955 2.170240 3.099059 4.373257 13 C 3.818373 2.562092 2.449432 3.747170 4.274574 14 H 4.373256 3.099069 3.061324 4.341932 4.867438 15 H 4.124571 2.779799 3.336543 4.521954 4.826326 16 C 2.409240 1.390300 1.423805 2.440205 2.791107 17 S 4.821906 3.863747 2.552474 3.863758 4.821912 18 O 5.040833 4.216513 3.158885 4.216547 5.040851 19 O 6.112848 5.071059 3.743911 5.071058 6.112848 6 7 8 9 10 6 H 0.000000 7 H 2.486860 0.000000 8 H 4.313207 5.000957 0.000000 9 H 2.483381 4.313207 2.486860 0.000000 10 C 5.362493 4.606113 2.824585 4.709840 0.000000 11 H 5.893399 5.444243 2.667931 4.852650 1.106382 12 H 5.946472 5.169252 3.216646 5.218170 1.107048 13 C 4.709842 2.824585 4.606115 5.362496 2.647094 14 H 5.218175 3.216672 5.169223 5.946452 3.145258 15 H 4.852655 2.667916 5.444263 5.893420 3.625662 16 C 3.394434 2.158464 3.432106 3.880468 2.449432 17 S 5.830784 4.385496 4.385514 5.830794 1.785599 18 O 5.965942 4.698069 4.698124 5.965970 2.639412 19 O 7.121929 5.481066 5.481064 7.121930 2.665267 11 12 13 14 15 11 H 0.000000 12 H 1.747145 0.000000 13 C 3.625659 3.145265 0.000000 14 H 4.218770 3.274198 1.107048 0.000000 15 H 4.503554 4.218776 1.106382 1.747145 0.000000 16 C 3.336534 3.061341 1.493577 2.170238 2.172628 17 S 2.444323 2.440737 1.785598 2.440739 2.444322 18 O 2.834563 3.567404 2.639404 3.567400 2.834556 19 O 3.237148 2.797575 2.665273 2.797587 3.237152 16 17 18 19 16 C 0.000000 17 S 2.552470 0.000000 18 O 3.158870 1.445155 0.000000 19 O 3.743913 1.444450 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858660 0.7079321 0.6311394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7841371589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955003413637E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000583726 -0.000011513 -0.001295981 2 6 -0.000364322 0.000037344 -0.000143554 3 6 -0.000178224 -0.000001371 0.000868616 4 6 -0.000364197 -0.000037310 -0.000143044 5 6 -0.000583621 0.000012215 -0.001295622 6 1 -0.000052616 0.000004151 -0.000190168 7 1 -0.000030075 0.000003170 -0.000013388 8 1 -0.000030056 -0.000003166 -0.000013310 9 1 -0.000052608 -0.000004037 -0.000190110 10 6 -0.000189434 0.000127814 0.001359908 11 1 -0.000025387 -0.000042499 0.000175083 12 1 -0.000032204 0.000087257 0.000148220 13 6 -0.000189447 -0.000128719 0.001360088 14 1 -0.000032189 -0.000087378 0.000148209 15 1 -0.000025401 0.000042410 0.000175150 16 6 -0.000178265 0.000000791 0.000868520 17 16 0.000849329 0.000000014 0.000203397 18 8 0.002881250 0.000000430 0.000039928 19 8 -0.000818809 0.000000400 -0.002061942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881250 RMS 0.000647814 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005350073 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.96817 # 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 -3.076887 -0.697483 0.106098 2 6 0 -1.890530 -1.412165 -0.123871 3 6 0 -0.706851 0.711897 -0.326966 4 6 0 -1.890600 1.412154 -0.123069 5 6 0 -3.076923 0.697283 0.106488 6 1 0 -4.001767 -1.241905 0.293702 7 1 0 -1.897206 -2.500358 -0.120463 8 1 0 -1.897331 2.500345 -0.119044 9 1 0 -4.001832 1.241552 0.294392 10 6 0 0.651102 1.324664 -0.431295 11 1 0 0.745604 2.248811 0.169863 12 1 0 0.887524 1.646227 -1.464028 13 6 0 0.651163 -1.324374 -0.432093 14 1 0 0.887590 -1.645297 -1.465024 15 1 0 0.745715 -2.248883 0.168501 16 6 0 -0.706817 -0.711733 -0.327380 17 16 0 1.701245 -0.000005 0.142986 18 8 0 1.715476 -0.000446 1.588065 19 8 0 2.958649 0.000244 -0.568170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403958 0.000000 3 C 2.791230 2.440078 0.000000 4 C 2.431124 2.824319 1.390394 0.000000 5 C 1.394766 2.431124 2.409426 1.403958 0.000000 6 H 1.089493 2.158861 3.880598 3.416834 2.156580 7 H 2.166410 1.088219 3.431934 3.912518 3.415866 8 H 3.415866 3.912518 2.158476 1.088219 2.166410 9 H 2.156579 3.416834 3.394631 2.158861 1.089493 10 C 4.275017 3.747617 1.493454 2.561817 3.818506 11 H 4.826609 4.520865 2.172227 2.781255 4.125890 12 H 4.865678 4.343658 2.169773 3.093693 4.368507 13 C 3.818508 2.561818 2.449828 3.747618 4.275020 14 H 4.368507 3.093702 3.064928 4.343637 4.865664 15 H 4.125896 2.781252 3.334914 4.520881 4.826624 16 C 2.409426 1.390394 1.423630 2.440078 2.791230 17 S 4.828911 3.868624 2.554718 3.868634 4.828916 18 O 5.064468 4.234023 3.168982 4.234053 5.064483 19 O 6.113031 5.070191 3.741727 5.070189 6.113031 6 7 8 9 10 6 H 0.000000 7 H 2.486848 0.000000 8 H 4.313171 5.000703 0.000000 9 H 2.483457 4.313171 2.486848 0.000000 10 C 5.363030 4.606657 2.823870 4.709918 0.000000 11 H 5.893893 5.442733 2.670551 4.854712 1.106512 12 H 5.944417 5.172432 3.208414 5.211680 1.107175 13 C 4.709920 2.823869 4.606658 5.363033 2.649038 14 H 5.211685 3.208437 5.172407 5.944400 3.153599 15 H 4.854716 2.670538 5.442751 5.893911 3.624768 16 C 3.394631 2.158476 3.431934 3.880598 2.449828 17 S 5.838612 4.389764 4.389779 5.838620 1.785313 18 O 5.991951 4.713820 4.713868 5.991975 2.639436 19 O 7.122721 5.480217 5.480215 7.122721 2.664131 11 12 13 14 15 11 H 0.000000 12 H 1.747240 0.000000 13 C 3.624765 3.153605 0.000000 14 H 4.225765 3.291523 1.107175 0.000000 15 H 4.497693 4.225771 1.106512 1.747241 0.000000 16 C 3.334906 3.064942 1.493454 2.169772 2.172229 17 S 2.443592 2.440228 1.785313 2.440229 2.443592 18 O 2.830389 3.565432 2.639429 3.565429 2.830382 19 O 3.240110 2.793095 2.664136 2.793105 3.240113 16 17 18 19 16 C 0.000000 17 S 2.554715 0.000000 18 O 3.168969 1.445149 0.000000 19 O 3.741729 1.444578 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881968 0.7063847 0.6296348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6972530231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958284076850E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 -0.000546406 -0.000011451 -0.001251088 2 6 -0.000344903 0.000036536 -0.000142125 3 6 -0.000172304 -0.000000888 0.000834989 4 6 -0.000344794 -0.000036497 -0.000141675 5 6 -0.000546318 0.000012134 -0.001250768 6 1 -0.000048356 0.000004110 -0.000183255 7 1 -0.000028438 0.000003106 -0.000013248 8 1 -0.000028422 -0.000003102 -0.000013179 9 1 -0.000048350 -0.000004001 -0.000183203 10 6 -0.000182475 0.000123520 0.001323592 11 1 -0.000024809 -0.000042946 0.000170180 12 1 -0.000030740 0.000084779 0.000145891 13 6 -0.000182486 -0.000124394 0.001323746 14 1 -0.000030727 -0.000084895 0.000145878 15 1 -0.000024822 0.000042858 0.000170242 16 6 -0.000172340 0.000000335 0.000834908 17 16 0.000802953 0.000000008 0.000198953 18 8 0.002781441 0.000000391 0.000013095 19 8 -0.000827704 0.000000397 -0.001982931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781441 RMS 0.000625433 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005587333 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21253 # 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 -3.081372 -0.697493 0.095901 2 6 0 -1.893269 -1.412030 -0.125059 3 6 0 -0.708105 0.711808 -0.320179 4 6 0 -1.893339 1.412019 -0.124254 5 6 0 -3.081407 0.697298 0.096294 6 1 0 -4.007693 -1.241937 0.276173 7 1 0 -1.899924 -2.500232 -0.121772 8 1 0 -1.900047 2.500219 -0.120347 9 1 0 -4.007757 1.241594 0.276868 10 6 0 0.649545 1.325629 -0.420438 11 1 0 0.743233 2.245765 0.187204 12 1 0 0.884806 1.654966 -1.451119 13 6 0 0.649606 -1.325347 -0.421234 14 1 0 0.884873 -1.654046 -1.452118 15 1 0 0.743343 -2.245847 0.185847 16 6 0 -0.708072 -0.711648 -0.320594 17 16 0 1.703568 -0.000005 0.143547 18 8 0 1.732511 -0.000444 1.588404 19 8 0 2.953758 0.000246 -0.580465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.791352 2.439953 0.000000 4 C 2.431036 2.824049 1.390489 0.000000 5 C 1.394792 2.431036 2.409610 1.403914 0.000000 6 H 1.089490 2.158868 3.880726 3.416771 2.156617 7 H 2.166349 1.088228 3.431763 3.912258 3.415795 8 H 3.415796 3.912258 2.158489 1.088228 2.166349 9 H 2.156617 3.416771 3.394826 2.158868 1.089490 10 C 4.275438 3.748057 1.493333 2.561532 3.818614 11 H 4.826873 4.519747 2.171830 2.782741 4.127213 12 H 4.863939 4.345411 2.169318 3.088314 4.363767 13 C 3.818616 2.561532 2.450223 3.748058 4.275440 14 H 4.363766 3.088322 3.068571 4.345393 4.863926 15 H 4.127218 2.782739 3.333239 4.519760 4.826887 16 C 2.409610 1.390489 1.423456 2.439953 2.791352 17 S 4.835744 3.873397 2.556930 3.873405 4.835748 18 O 5.087919 4.251448 3.179088 4.251475 5.087932 19 O 6.112864 5.069082 3.739427 5.069081 6.112864 6 7 8 9 10 6 H 0.000000 7 H 2.486837 0.000000 8 H 4.313136 5.000452 0.000000 9 H 2.483531 4.313136 2.486837 0.000000 10 C 5.363538 4.607191 2.823143 4.709964 0.000000 11 H 5.894343 5.441161 2.673249 4.856779 1.106641 12 H 5.942402 5.175670 3.200128 5.205189 1.107300 13 C 4.709965 2.823143 4.607192 5.363540 2.650976 14 H 5.205193 3.200148 5.175647 5.942386 3.161995 15 H 4.856783 2.673238 5.441177 5.894360 3.623785 16 C 3.394826 2.158489 3.431763 3.880727 2.450223 17 S 5.846238 4.393938 4.393951 5.846245 1.785035 18 O 6.017741 4.729506 4.729548 6.017763 2.639457 19 O 7.123108 5.479144 5.479142 7.123108 2.663015 11 12 13 14 15 11 H 0.000000 12 H 1.747338 0.000000 13 C 3.623783 3.162000 0.000000 14 H 4.232725 3.309012 1.107301 0.000000 15 H 4.491611 4.232731 1.106641 1.747338 0.000000 16 C 3.333232 3.068584 1.493333 2.169316 2.171831 17 S 2.442873 2.439725 1.785034 2.439726 2.442873 18 O 2.826214 3.563381 2.639451 3.563378 2.826208 19 O 3.243161 2.788673 2.663019 2.788683 3.243163 16 17 18 19 16 C 0.000000 17 S 2.556926 0.000000 18 O 3.179077 1.445147 0.000000 19 O 3.739429 1.444703 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904402 0.7048769 0.6281695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6124530492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961452787185E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000510648 -0.000011415 -0.001207012 2 6 -0.000326108 0.000035738 -0.000140395 3 6 -0.000166356 -0.000000432 0.000802251 4 6 -0.000326017 -0.000035694 -0.000139999 5 6 -0.000510571 0.000012080 -0.001206730 6 1 -0.000044295 0.000004070 -0.000176492 7 1 -0.000026852 0.000003042 -0.000013073 8 1 -0.000026839 -0.000003037 -0.000013013 9 1 -0.000044290 -0.000003965 -0.000176446 10 6 -0.000175590 0.000119195 0.001287245 11 1 -0.000024216 -0.000043355 0.000165225 12 1 -0.000029340 0.000082252 0.000143513 13 6 -0.000175598 -0.000120036 0.001287377 14 1 -0.000029329 -0.000082363 0.000143498 15 1 -0.000024229 0.000043269 0.000165283 16 6 -0.000166390 -0.000000097 0.000802174 17 16 0.000758387 0.000000002 0.000194236 18 8 0.002682826 0.000000355 -0.000012446 19 8 -0.000834546 0.000000392 -0.001905196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682826 RMS 0.000603458 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005840483 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.45688 # 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 -3.085718 -0.697504 0.085713 2 6 0 -1.895949 -1.411896 -0.126273 3 6 0 -0.709355 0.711719 -0.313426 4 6 0 -1.896018 1.411886 -0.125464 5 6 0 -3.085752 0.697315 0.086108 6 1 0 -4.013415 -1.241969 0.258687 7 1 0 -1.902579 -2.500108 -0.123109 8 1 0 -1.902701 2.500095 -0.121678 9 1 0 -4.013477 1.241635 0.259386 10 6 0 0.647990 1.326591 -0.409503 11 1 0 0.740840 2.242605 0.204692 12 1 0 0.882137 1.663783 -1.438030 13 6 0 0.648051 -1.326316 -0.410299 14 1 0 0.882206 -1.662874 -1.439031 15 1 0 0.740949 -2.242697 0.203341 16 6 0 -0.709322 -0.711564 -0.313841 17 16 0 1.705833 -0.000005 0.144112 18 8 0 1.749530 -0.000442 1.588600 19 8 0 2.948657 0.000249 -0.592710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403867 0.000000 3 C 2.791473 2.439830 0.000000 4 C 2.430948 2.823782 1.390587 0.000000 5 C 1.394819 2.430948 2.409792 1.403867 0.000000 6 H 1.089488 2.158873 3.880853 3.416707 2.156655 7 H 2.166288 1.088237 3.431594 3.912000 3.415726 8 H 3.415726 3.912000 2.158503 1.088237 2.166288 9 H 2.156655 3.416707 3.395018 2.158873 1.089488 10 C 4.275836 3.748487 1.493213 2.561236 3.818698 11 H 4.827105 4.518581 2.171434 2.784262 4.128534 12 H 4.862236 4.347214 2.168873 3.082925 4.359037 13 C 3.818699 2.561236 2.450616 3.748488 4.275838 14 H 4.359036 3.082932 3.072254 4.347198 4.862225 15 H 4.128539 2.784260 3.331517 4.518593 4.827117 16 C 2.409792 1.390587 1.423282 2.439830 2.791473 17 S 4.842404 3.878063 2.559106 3.878071 4.842407 18 O 5.111182 4.268783 3.189199 4.268806 5.111194 19 O 6.112348 5.067733 3.737009 5.067732 6.112347 6 7 8 9 10 6 H 0.000000 7 H 2.486827 0.000000 8 H 4.313100 5.000204 0.000000 9 H 2.483604 4.313100 2.486827 0.000000 10 C 5.364016 4.607716 2.822407 4.709980 0.000000 11 H 5.894753 5.439527 2.676028 4.858855 1.106770 12 H 5.940427 5.178963 3.191790 5.198699 1.107425 13 C 4.709981 2.822407 4.607718 5.364019 2.652907 14 H 5.198702 3.191808 5.178942 5.940413 3.170440 15 H 4.858858 2.676018 5.439541 5.894768 3.622711 16 C 3.395018 2.158502 3.431594 3.880853 2.450617 17 S 5.853665 4.398018 4.398029 5.853671 1.784763 18 O 6.043310 4.745122 4.745158 6.043328 2.639474 19 O 7.123091 5.477846 5.477844 7.123091 2.661919 11 12 13 14 15 11 H 0.000000 12 H 1.747436 0.000000 13 C 3.622709 3.170445 0.000000 14 H 4.239644 3.326658 1.107425 0.000000 15 H 4.485303 4.239649 1.106769 1.747436 0.000000 16 C 3.331510 3.072265 1.493213 2.168872 2.171436 17 S 2.442167 2.439229 1.784762 2.439229 2.442167 18 O 2.822041 3.561250 2.639469 3.561248 2.822036 19 O 3.246300 2.784316 2.661923 2.784324 3.246302 16 17 18 19 16 C 0.000000 17 S 2.559103 0.000000 18 O 3.189189 1.445149 0.000000 19 O 3.737011 1.444825 2.489181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925981 0.7034089 0.6267434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5297424333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964511493924E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000476428 -0.000011366 -0.001163735 2 6 -0.000307898 0.000034947 -0.000138412 3 6 -0.000160424 0.000000035 0.000770362 4 6 -0.000307822 -0.000034901 -0.000138067 5 6 -0.000476362 0.000012011 -0.001163483 6 1 -0.000040426 0.000004033 -0.000169874 7 1 -0.000025317 0.000002979 -0.000012871 8 1 -0.000025305 -0.000002974 -0.000012817 9 1 -0.000040422 -0.000003931 -0.000169834 10 6 -0.000168785 0.000114842 0.001250904 11 1 -0.000023612 -0.000043724 0.000160226 12 1 -0.000028001 0.000079680 0.000141090 13 6 -0.000168791 -0.000115654 0.001251015 14 1 -0.000027990 -0.000079787 0.000141074 15 1 -0.000023623 0.000043641 0.000160281 16 6 -0.000160450 -0.000000538 0.000770296 17 16 0.000715586 -0.000000006 0.000189303 18 8 0.002585487 0.000000325 -0.000036674 19 8 -0.000839418 0.000000389 -0.001828784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585487 RMS 0.000581892 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006110758 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70123 # 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 -3.089925 -0.697516 0.075534 2 6 0 -1.898568 -1.411764 -0.127512 3 6 0 -0.710600 0.711630 -0.306704 4 6 0 -1.898636 1.411754 -0.126700 5 6 0 -3.089959 0.697332 0.075930 6 1 0 -4.018933 -1.241999 0.241241 7 1 0 -1.905172 -2.499985 -0.124472 8 1 0 -1.905292 2.499973 -0.123035 9 1 0 -4.018995 1.241675 0.241945 10 6 0 0.646438 1.327548 -0.398493 11 1 0 0.738428 2.239330 0.222323 12 1 0 0.879517 1.672676 -1.424759 13 6 0 0.646499 -1.327280 -0.399288 14 1 0 0.879587 -1.671777 -1.425764 15 1 0 0.738535 -2.239432 0.220977 16 6 0 -0.710567 -0.711480 -0.307120 17 16 0 1.708038 -0.000005 0.144682 18 8 0 1.766528 -0.000440 1.588652 19 8 0 2.943345 0.000252 -0.604902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403819 0.000000 3 C 2.791592 2.439709 0.000000 4 C 2.430862 2.823518 1.390685 0.000000 5 C 1.394848 2.430862 2.409972 1.403819 0.000000 6 H 1.089485 2.158876 3.880977 3.416643 2.156694 7 H 2.166226 1.088245 3.431426 3.911745 3.415658 8 H 3.415658 3.911745 2.158517 1.088245 2.166226 9 H 2.156694 3.416643 3.395208 2.158876 1.089485 10 C 4.276212 3.748909 1.493094 2.560930 3.818758 11 H 4.827307 4.517368 2.171041 2.785822 4.129858 12 H 4.860571 4.349066 2.168439 3.077527 4.354320 13 C 3.818759 2.560930 2.451008 3.748909 4.276213 14 H 4.354319 3.077533 3.075974 4.349052 4.860561 15 H 4.129863 2.785820 3.329746 4.517379 4.827317 16 C 2.409972 1.390685 1.423110 2.439709 2.791592 17 S 4.848891 3.882623 2.561246 3.882629 4.848894 18 O 5.134255 4.286021 3.199309 4.286041 5.134265 19 O 6.111482 5.066143 3.734473 5.066142 6.111481 6 7 8 9 10 6 H 0.000000 7 H 2.486817 0.000000 8 H 4.313065 4.999958 0.000000 9 H 2.483675 4.313065 2.486818 0.000000 10 C 5.364468 4.608233 2.821663 4.709968 0.000000 11 H 5.895124 5.437830 2.678892 4.860943 1.106897 12 H 5.938493 5.182310 3.183405 5.192213 1.107547 13 C 4.709968 2.821663 4.608234 5.364470 2.654828 14 H 5.192216 3.183421 5.182292 5.938481 3.178930 15 H 4.860945 2.678882 5.437843 5.895137 3.621543 16 C 3.395208 2.158517 3.431426 3.880977 2.451009 17 S 5.860893 4.402003 4.402013 5.860898 1.784497 18 O 6.068653 4.760661 4.760693 6.068669 2.639488 19 O 7.122672 5.476323 5.476320 7.122672 2.660846 11 12 13 14 15 11 H 0.000000 12 H 1.747536 0.000000 13 C 3.621541 3.178934 0.000000 14 H 4.246513 3.344453 1.107547 0.000000 15 H 4.478763 4.246518 1.106897 1.747536 0.000000 16 C 3.329741 3.075984 1.493094 2.168438 2.171042 17 S 2.441474 2.438740 1.784497 2.438741 2.441473 18 O 2.817874 3.559038 2.639484 3.559036 2.817870 19 O 3.249528 2.780027 2.660849 2.780034 3.249530 16 17 18 19 16 C 0.000000 17 S 2.561244 0.000000 18 O 3.199301 1.445154 0.000000 19 O 3.734475 1.444943 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946724 0.7019803 0.6253562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4491256762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967462145410E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000443703 -0.000011311 -0.001121244 2 6 -0.000290280 0.000034167 -0.000136211 3 6 -0.000154512 0.000000506 0.000739300 4 6 -0.000290215 -0.000034118 -0.000135909 5 6 -0.000443648 0.000011936 -0.001121023 6 1 -0.000036742 0.000003996 -0.000163399 7 1 -0.000023832 0.000002917 -0.000012644 8 1 -0.000023823 -0.000002912 -0.000012598 9 1 -0.000036739 -0.000003898 -0.000163364 10 6 -0.000162068 0.000110478 0.001214601 11 1 -0.000022998 -0.000044055 0.000155190 12 1 -0.000026718 0.000077069 0.000138626 13 6 -0.000162073 -0.000111259 0.001214695 14 1 -0.000026708 -0.000077171 0.000138608 15 1 -0.000023009 0.000043973 0.000155240 16 6 -0.000154538 -0.000000986 0.000739242 17 16 0.000674506 -0.000000009 0.000184198 18 8 0.002489492 0.000000296 -0.000059574 19 8 -0.000842392 0.000000381 -0.001753735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489492 RMS 0.000560733 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006399341 at pt 48 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94558 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093993 -0.697528 0.065364 2 6 0 -1.901125 -1.411634 -0.128775 3 6 0 -0.711838 0.711542 -0.300015 4 6 0 -1.901193 1.411624 -0.127961 5 6 0 -3.094027 0.697350 0.065762 6 1 0 -4.024249 -1.242029 0.223838 7 1 0 -1.907700 -2.499864 -0.125859 8 1 0 -1.907820 2.499852 -0.124418 9 1 0 -4.024310 1.241715 0.224545 10 6 0 0.644889 1.328499 -0.387408 11 1 0 0.735996 2.235937 0.240093 12 1 0 0.876945 1.681639 -1.411308 13 6 0 0.644950 -1.328238 -0.388202 14 1 0 0.877016 -1.680751 -1.412316 15 1 0 0.736103 -2.236049 0.238752 16 6 0 -0.711805 -0.711396 -0.300432 17 16 0 1.710184 -0.000005 0.145256 18 8 0 1.783503 -0.000438 1.588557 19 8 0 2.937823 0.000254 -0.617040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.791709 2.439591 0.000000 4 C 2.430776 2.823258 1.390784 0.000000 5 C 1.394878 2.430776 2.410148 1.403770 0.000000 6 H 1.089483 2.158879 3.881099 3.416578 2.156732 7 H 2.166165 1.088254 3.431260 3.911494 3.415592 8 H 3.415592 3.911494 2.158531 1.088254 2.166165 9 H 2.156732 3.416578 3.395396 2.158879 1.089483 10 C 4.276567 3.749321 1.492977 2.560616 3.818796 11 H 4.827480 4.516109 2.170649 2.787421 4.131188 12 H 4.858945 4.350966 2.168016 3.072122 4.349618 13 C 3.818797 2.560616 2.451398 3.749321 4.276568 14 H 4.349617 3.072128 3.079730 4.350953 4.858936 15 H 4.131191 2.787420 3.327927 4.516119 4.827489 16 C 2.410148 1.390784 1.422938 2.439591 2.791709 17 S 4.855207 3.887074 2.563349 3.887079 4.855210 18 O 5.157132 4.303160 3.209415 4.303177 5.157141 19 O 6.110268 5.064311 3.731817 5.064310 6.110267 6 7 8 9 10 6 H 0.000000 7 H 2.486809 0.000000 8 H 4.313031 4.999716 0.000000 9 H 2.483744 4.313031 2.486809 0.000000 10 C 5.364894 4.608740 2.820913 4.709930 0.000000 11 H 5.895460 5.436070 2.681842 4.863047 1.107024 12 H 5.936602 5.185711 3.174976 5.185735 1.107668 13 C 4.709930 2.820913 4.608740 5.364895 2.656737 14 H 5.185738 3.174989 5.185695 5.936591 3.187461 15 H 4.863050 2.681834 5.436081 5.895471 3.620276 16 C 3.395396 2.158531 3.431260 3.881099 2.451399 17 S 5.867923 4.405892 4.405900 5.867928 1.784239 18 O 6.093766 4.776121 4.776148 6.093780 2.639498 19 O 7.121853 5.474572 5.474570 7.121852 2.659795 11 12 13 14 15 11 H 0.000000 12 H 1.747637 0.000000 13 C 3.620275 3.187464 0.000000 14 H 4.253326 3.362390 1.107668 0.000000 15 H 4.471986 4.253330 1.107024 1.747637 0.000000 16 C 3.327922 3.079739 1.492978 2.168015 2.170651 17 S 2.440793 2.438259 1.784238 2.438259 2.440793 18 O 2.813716 3.556742 2.639494 3.556741 2.813712 19 O 3.252844 2.775812 2.659798 2.775818 3.252845 16 17 18 19 16 C 0.000000 17 S 2.563347 0.000000 18 O 3.209408 1.445162 0.000000 19 O 3.731819 1.445058 2.489400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966648 0.7005910 0.6240076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3706066020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970306686868E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000412438 -0.000011244 -0.001079535 2 6 -0.000273247 0.000033399 -0.000133815 3 6 -0.000148642 0.000000984 0.000709043 4 6 -0.000273193 -0.000033346 -0.000133553 5 6 -0.000412391 0.000011849 -0.001079345 6 1 -0.000033238 0.000003960 -0.000157063 7 1 -0.000022400 0.000002855 -0.000012398 8 1 -0.000022392 -0.000002850 -0.000012357 9 1 -0.000033236 -0.000003866 -0.000157032 10 6 -0.000155446 0.000106109 0.001178368 11 1 -0.000022376 -0.000044344 0.000150121 12 1 -0.000025490 0.000074422 0.000136122 13 6 -0.000155450 -0.000106861 0.001178444 14 1 -0.000025482 -0.000074521 0.000136103 15 1 -0.000022386 0.000044265 0.000150169 16 6 -0.000148661 -0.000001441 0.000708990 17 16 0.000635110 -0.000000014 0.000178961 18 8 0.002394898 0.000000271 -0.000081139 19 8 -0.000843541 0.000000374 -0.001680083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394898 RMS 0.000539982 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006707443 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.18994 # 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 -3.097923 -0.697541 0.055203 2 6 0 -1.903620 -1.411505 -0.130061 3 6 0 -0.713070 0.711455 -0.293357 4 6 0 -1.903687 1.411496 -0.129245 5 6 0 -3.097956 0.697368 0.055604 6 1 0 -4.029365 -1.242058 0.206476 7 1 0 -1.910164 -2.499744 -0.127271 8 1 0 -1.910282 2.499733 -0.125825 9 1 0 -4.029425 1.241754 0.207187 10 6 0 0.643344 1.329443 -0.376250 11 1 0 0.733546 2.232423 0.257997 12 1 0 0.874420 1.690670 -1.397676 13 6 0 0.643404 -1.329189 -0.377043 14 1 0 0.874492 -1.689792 -1.398687 15 1 0 0.733652 -2.232546 0.256661 16 6 0 -0.713037 -0.711313 -0.293774 17 16 0 1.712271 -0.000005 0.145833 18 8 0 1.800450 -0.000436 1.588313 19 8 0 2.932091 0.000257 -0.629120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.791825 2.439475 0.000000 4 C 2.430691 2.823002 1.390884 0.000000 5 C 1.394909 2.430691 2.410322 1.403719 0.000000 6 H 1.089480 2.158880 3.881219 3.416514 2.156770 7 H 2.166104 1.088262 3.431096 3.911247 3.415527 8 H 3.415527 3.911247 2.158547 1.088262 2.166104 9 H 2.156770 3.416514 3.395581 2.158880 1.089480 10 C 4.276902 3.749724 1.492862 2.560294 3.818814 11 H 4.827625 4.514803 2.170261 2.789063 4.132525 12 H 4.857357 4.352912 2.167604 3.066714 4.344933 13 C 3.818814 2.560295 2.451786 3.749725 4.276903 14 H 4.344932 3.066718 3.083520 4.352902 4.857349 15 H 4.132528 2.789062 3.326059 4.514812 4.827633 16 C 2.410322 1.390884 1.422768 2.439475 2.791825 17 S 4.861351 3.891416 2.565413 3.891421 4.861353 18 O 5.179811 4.320192 3.219512 4.320207 5.179818 19 O 6.108706 5.062236 3.729040 5.062235 6.108705 6 7 8 9 10 6 H 0.000000 7 H 2.486800 0.000000 8 H 4.312996 4.999478 0.000000 9 H 2.483811 4.312996 2.486800 0.000000 10 C 5.365295 4.609237 2.820159 4.709868 0.000000 11 H 5.895761 5.434248 2.684884 4.865172 1.107149 12 H 5.934754 5.189163 3.166505 5.179267 1.107787 13 C 4.709868 2.820159 4.609238 5.365296 2.658632 14 H 5.179269 3.166517 5.189149 5.934745 3.196027 15 H 4.865174 2.684877 5.434257 5.895770 3.618908 16 C 3.395581 2.158547 3.431096 3.881219 2.451786 17 S 5.874756 4.409685 4.409692 5.874760 1.783987 18 O 6.118647 4.791495 4.791519 6.118659 2.639504 19 O 7.120635 5.472595 5.472593 7.120634 2.658768 11 12 13 14 15 11 H 0.000000 12 H 1.747740 0.000000 13 C 3.618907 3.196031 0.000000 14 H 4.260076 3.380463 1.107787 0.000000 15 H 4.464970 4.260079 1.107149 1.747740 0.000000 16 C 3.326054 3.083528 1.492862 2.167603 2.170262 17 S 2.440127 2.437785 1.783986 2.437785 2.440127 18 O 2.809571 3.554364 2.639501 3.554362 2.809567 19 O 3.256247 2.771676 2.658770 2.771681 3.256248 16 17 18 19 16 C 0.000000 17 S 2.565411 0.000000 18 O 3.219505 1.445173 0.000000 19 O 3.729041 1.445169 2.489502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985773 0.6992410 0.6226975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2941889299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973047058220E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000382606 -0.000011142 -0.001038606 2 6 -0.000256774 0.000032635 -0.000131250 3 6 -0.000142828 0.000001483 0.000679568 4 6 -0.000256730 -0.000032582 -0.000131026 5 6 -0.000382567 0.000011727 -0.001038439 6 1 -0.000029916 0.000003924 -0.000150862 7 1 -0.000021017 0.000002795 -0.000012134 8 1 -0.000021010 -0.000002790 -0.000012099 9 1 -0.000029914 -0.000003833 -0.000150837 10 6 -0.000148927 0.000101748 0.001142233 11 1 -0.000021747 -0.000044590 0.000145025 12 1 -0.000024318 0.000071744 0.000133581 13 6 -0.000148930 -0.000102470 0.001142293 14 1 -0.000024310 -0.000071839 0.000133560 15 1 -0.000021756 0.000044513 0.000145070 16 6 -0.000142846 -0.000001920 0.000679525 17 16 0.000597388 -0.000000017 0.000173608 18 8 0.002301756 0.000000248 -0.000101366 19 8 -0.000842948 0.000000366 -0.001607845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301756 RMS 0.000519638 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007036306 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.43429 # 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 -3.101715 -0.697554 0.045053 2 6 0 -1.906051 -1.411379 -0.131371 3 6 0 -0.714294 0.711369 -0.286730 4 6 0 -1.906118 1.411371 -0.130552 5 6 0 -3.101748 0.697387 0.045455 6 1 0 -4.034282 -1.242085 0.189156 7 1 0 -1.912562 -2.499627 -0.128705 8 1 0 -1.912680 2.499616 -0.127255 9 1 0 -4.034341 1.241791 0.189870 10 6 0 0.641802 1.330379 -0.365019 11 1 0 0.731079 2.228787 0.276032 12 1 0 0.871942 1.699765 -1.383862 13 6 0 0.641863 -1.330132 -0.365812 14 1 0 0.872015 -1.698897 -1.384877 15 1 0 0.731184 -2.228920 0.274701 16 6 0 -0.714261 -0.711231 -0.287148 17 16 0 1.714299 -0.000005 0.146413 18 8 0 1.817367 -0.000435 1.587920 19 8 0 2.926151 0.000260 -0.641139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403667 0.000000 3 C 2.791939 2.439361 0.000000 4 C 2.430607 2.822750 1.390985 0.000000 5 C 1.394941 2.430607 2.410494 1.403667 0.000000 6 H 1.089478 2.158880 3.881337 3.416449 2.156809 7 H 2.166043 1.088271 3.430935 3.911003 3.415464 8 H 3.415464 3.911003 2.158562 1.088271 2.166043 9 H 2.156809 3.416449 3.395764 2.158880 1.089478 10 C 4.277217 3.750118 1.492749 2.559967 3.818813 11 H 4.827746 4.513451 2.169876 2.790750 4.133873 12 H 4.855809 4.354905 2.167203 3.061303 4.340267 13 C 3.818814 2.559967 2.452171 3.750119 4.277218 14 H 4.340267 3.061307 3.087342 4.354896 4.855803 15 H 4.133876 2.790749 3.324140 4.513458 4.827752 16 C 2.410494 1.390985 1.422599 2.439361 2.791939 17 S 4.867323 3.895649 2.567436 3.895652 4.867325 18 O 5.202286 4.337115 3.229595 4.337128 5.202292 19 O 6.106797 5.059918 3.726140 5.059916 6.106796 6 7 8 9 10 6 H 0.000000 7 H 2.486793 0.000000 8 H 4.312962 4.999243 0.000000 9 H 2.483877 4.312962 2.486793 0.000000 10 C 5.365673 4.609725 2.819402 4.709784 0.000000 11 H 5.896030 5.432361 2.688019 4.867321 1.107273 12 H 5.932951 5.192666 3.157997 5.172813 1.107904 13 C 4.709785 2.819402 4.609726 5.365674 2.660511 14 H 5.172814 3.158007 5.192654 5.932943 3.204625 15 H 4.867322 2.688013 5.432370 5.896038 3.617436 16 C 3.395764 2.158562 3.430935 3.881337 2.452171 17 S 5.881392 4.413380 4.413386 5.881395 1.783741 18 O 6.143292 4.806780 4.806801 6.143302 2.639505 19 O 7.119020 5.470390 5.470388 7.119019 2.657764 11 12 13 14 15 11 H 0.000000 12 H 1.747843 0.000000 13 C 3.617434 3.204628 0.000000 14 H 4.266754 3.398662 1.107904 0.000000 15 H 4.457708 4.266757 1.107273 1.747843 0.000000 16 C 3.324136 3.087349 1.492749 2.167203 2.169877 17 S 2.439475 2.437319 1.783741 2.437320 2.439475 18 O 2.805442 3.551900 2.639502 3.551899 2.805439 19 O 3.259736 2.767622 2.657766 2.767626 3.259737 16 17 18 19 16 C 0.000000 17 S 2.567435 0.000000 18 O 3.229590 1.445187 0.000000 19 O 3.726141 1.445277 2.489600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004114 0.6979301 0.6214257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2198750242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975685191582E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000354143 -0.000011060 -0.000998455 2 6 -0.000240917 0.000031890 -0.000128526 3 6 -0.000137061 0.000001965 0.000650868 4 6 -0.000240881 -0.000031836 -0.000128335 5 6 -0.000354111 0.000011625 -0.000998308 6 1 -0.000026756 0.000003889 -0.000144799 7 1 -0.000019687 0.000002736 -0.000011856 8 1 -0.000019682 -0.000002730 -0.000011826 9 1 -0.000026755 -0.000003803 -0.000144776 10 6 -0.000142509 0.000097398 0.001106217 11 1 -0.000021113 -0.000044793 0.000139910 12 1 -0.000023194 0.000069039 0.000131003 13 6 -0.000142511 -0.000098095 0.001106264 14 1 -0.000023188 -0.000069129 0.000130981 15 1 -0.000021121 0.000044718 0.000139952 16 6 -0.000137076 -0.000002379 0.000650830 17 16 0.000561234 -0.000000019 0.000168187 18 8 0.002210112 0.000000229 -0.000120264 19 8 -0.000840640 0.000000356 -0.001537065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210112 RMS 0.000499698 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007388172 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.67864 # 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 -3.105369 -0.697567 0.034913 2 6 0 -1.908418 -1.411255 -0.132702 3 6 0 -0.715509 0.711283 -0.280134 4 6 0 -1.908484 1.411247 -0.131881 5 6 0 -3.105401 0.697406 0.035317 6 1 0 -4.039001 -1.242112 0.171878 7 1 0 -1.914895 -2.499511 -0.130161 8 1 0 -1.915011 2.499501 -0.128707 9 1 0 -4.039059 1.241828 0.172594 10 6 0 0.640266 1.331306 -0.353718 11 1 0 0.728595 2.225026 0.294192 12 1 0 0.869510 1.708919 -1.369868 13 6 0 0.640326 -1.331066 -0.354510 14 1 0 0.869584 -1.708061 -1.370887 15 1 0 0.728700 -2.225170 0.292865 16 6 0 -0.715476 -0.711149 -0.280552 17 16 0 1.716268 -0.000005 0.146996 18 8 0 1.834251 -0.000433 1.587375 19 8 0 2.920003 0.000263 -0.653096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.792051 2.439249 0.000000 4 C 2.430525 2.822501 1.391085 0.000000 5 C 1.394974 2.430525 2.410662 1.403615 0.000000 6 H 1.089476 2.158879 3.881452 3.416385 2.156847 7 H 2.165982 1.088279 3.430775 3.910763 3.415402 8 H 3.415402 3.910763 2.158578 1.088279 2.165982 9 H 2.156847 3.416385 3.395943 2.158879 1.089476 10 C 4.277515 3.750503 1.492637 2.559634 3.818795 11 H 4.827842 4.512053 2.169494 2.792484 4.135235 12 H 4.854302 4.356943 2.166814 3.055892 4.335623 13 C 3.818796 2.559634 2.452552 3.750504 4.277516 14 H 4.335623 3.055895 3.091195 4.356935 4.854297 15 H 4.135238 2.792483 3.322171 4.512059 4.827848 16 C 2.410662 1.391085 1.422433 2.439249 2.792051 17 S 4.873124 3.899770 2.569418 3.899773 4.873125 18 O 5.224555 4.353924 3.239661 4.353935 5.224560 19 O 6.104542 5.057356 3.723116 5.057354 6.104541 6 7 8 9 10 6 H 0.000000 7 H 2.486786 0.000000 8 H 4.312929 4.999013 0.000000 9 H 2.483940 4.312929 2.486786 0.000000 10 C 5.366029 4.610204 2.818643 4.709681 0.000000 11 H 5.896269 5.430411 2.691252 4.869497 1.107396 12 H 5.931193 5.196217 3.149454 5.166374 1.108020 13 C 4.709681 2.818643 4.610204 5.366029 2.662372 14 H 5.166376 3.149463 5.196207 5.931186 3.213249 15 H 4.869498 2.691246 5.430419 5.896276 3.615855 16 C 3.395943 2.158578 3.430775 3.881452 2.452552 17 S 5.887832 4.416977 4.416982 5.887835 1.783503 18 O 6.167697 4.821972 4.821989 6.167705 2.639502 19 O 7.117009 5.467958 5.467956 7.117008 2.656785 11 12 13 14 15 11 H 0.000000 12 H 1.747948 0.000000 13 C 3.615854 3.213252 0.000000 14 H 4.273353 3.416981 1.108020 0.000000 15 H 4.450196 4.273356 1.107396 1.747948 0.000000 16 C 3.322168 3.091201 1.492637 2.166814 2.169495 17 S 2.438837 2.436862 1.783503 2.436862 2.438837 18 O 2.801333 3.549352 2.639499 3.549351 2.801330 19 O 3.263311 2.763655 2.656787 2.763659 3.263311 16 17 18 19 16 C 0.000000 17 S 2.569417 0.000000 18 O 3.239656 1.445203 0.000000 19 O 3.723117 1.445381 2.489693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021690 0.6966582 0.6201920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1476677480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978223008806E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000327026 -0.000010974 -0.000959078 2 6 -0.000225643 0.000031159 -0.000125662 3 6 -0.000131363 0.000002443 0.000622924 4 6 -0.000225613 -0.000031103 -0.000125500 5 6 -0.000326999 0.000011518 -0.000958952 6 1 -0.000023760 0.000003856 -0.000138868 7 1 -0.000018408 0.000002677 -0.000011565 8 1 -0.000018404 -0.000002672 -0.000011540 9 1 -0.000023760 -0.000003772 -0.000138850 10 6 -0.000136202 0.000093074 0.001070347 11 1 -0.000020475 -0.000044950 0.000134779 12 1 -0.000022121 0.000066309 0.000128389 13 6 -0.000136204 -0.000093743 0.001070383 14 1 -0.000022114 -0.000066396 0.000128367 15 1 -0.000020482 0.000044877 0.000134819 16 6 -0.000131374 -0.000002838 0.000622890 17 16 0.000526646 -0.000000022 0.000162710 18 8 0.002120002 0.000000211 -0.000137839 19 8 -0.000836699 0.000000346 -0.001467753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120002 RMS 0.000480160 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007764349 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.92299 # 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 -3.108885 -0.697581 0.024784 2 6 0 -1.910720 -1.411132 -0.134055 3 6 0 -0.716714 0.711199 -0.273568 4 6 0 -1.910786 1.411125 -0.133232 5 6 0 -3.108918 0.697426 0.025189 6 1 0 -4.043523 -1.242138 0.154642 7 1 0 -1.917160 -2.499397 -0.131637 8 1 0 -1.917276 2.499388 -0.130180 9 1 0 -4.043581 1.241864 0.155360 10 6 0 0.638734 1.332222 -0.342347 11 1 0 0.726097 2.221139 0.312474 12 1 0 0.867124 1.718129 -1.355694 13 6 0 0.638794 -1.331989 -0.343139 14 1 0 0.867199 -1.717281 -1.356717 15 1 0 0.726201 -2.221293 0.311151 16 6 0 -0.716681 -0.711069 -0.273986 17 16 0 1.718178 -0.000005 0.147580 18 8 0 1.851097 -0.000432 1.586678 19 8 0 2.913648 0.000265 -0.664988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403561 0.000000 3 C 2.792160 2.439140 0.000000 4 C 2.430443 2.822258 1.391186 0.000000 5 C 1.395007 2.430443 2.410827 1.403561 0.000000 6 H 1.089474 2.158877 3.881565 3.416320 2.156885 7 H 2.165922 1.088287 3.430618 3.910528 3.415342 8 H 3.415342 3.910528 2.158595 1.088287 2.165922 9 H 2.156885 3.416320 3.396120 2.158877 1.089474 10 C 4.277795 3.750879 1.492527 2.559298 3.818762 11 H 4.827917 4.510608 2.169116 2.794267 4.136613 12 H 4.852837 4.359025 2.166437 3.050483 4.331002 13 C 3.818762 2.559298 2.452929 3.750879 4.277796 14 H 4.331002 3.050486 3.095077 4.359018 4.852832 15 H 4.136615 2.794266 3.320151 4.510613 4.827921 16 C 2.410827 1.391186 1.422268 2.439140 2.792160 17 S 4.878753 3.903780 2.571357 3.903783 4.878754 18 O 5.246613 4.370614 3.249706 4.370623 5.246618 19 O 6.101940 5.054549 3.719968 5.054547 6.101940 6 7 8 9 10 6 H 0.000000 7 H 2.486780 0.000000 8 H 4.312896 4.998786 0.000000 9 H 2.484002 4.312896 2.486780 0.000000 10 C 5.366363 4.610672 2.817885 4.709559 0.000000 11 H 5.896479 5.428398 2.694584 4.871703 1.107518 12 H 5.929481 5.199816 3.140881 5.159955 1.108133 13 C 4.709560 2.817885 4.610672 5.366364 2.664211 14 H 5.159957 3.140889 5.199807 5.929475 3.221895 15 H 4.871704 2.694579 5.428404 5.896486 3.614163 16 C 3.396120 2.158595 3.430618 3.881565 2.452929 17 S 5.894077 4.420476 4.420480 5.894079 1.783271 18 O 6.191858 4.837065 4.837079 6.191865 2.639494 19 O 7.114603 5.465298 5.465296 7.114602 2.655831 11 12 13 14 15 11 H 0.000000 12 H 1.748053 0.000000 13 C 3.614162 3.221897 0.000000 14 H 4.279866 3.435410 1.108133 0.000000 15 H 4.442431 4.279868 1.107518 1.748053 0.000000 16 C 3.320148 3.095082 1.492527 2.166436 2.169117 17 S 2.438215 2.436413 1.783271 2.436414 2.438215 18 O 2.797248 3.546718 2.639492 3.546717 2.797246 19 O 3.266969 2.759780 2.655833 2.759784 3.266970 16 17 18 19 16 C 0.000000 17 S 2.571356 0.000000 18 O 3.249702 1.445223 0.000000 19 O 3.719969 1.445481 2.489782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038517 0.6954252 0.6189961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0775693785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980662418777E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301224 -0.000010876 -0.000920474 2 6 -0.000210941 0.000030441 -0.000122670 3 6 -0.000125743 0.000002926 0.000595722 4 6 -0.000210919 -0.000030385 -0.000122535 5 6 -0.000301202 0.000011400 -0.000920365 6 1 -0.000020924 0.000003822 -0.000133071 7 1 -0.000017180 0.000002620 -0.000011264 8 1 -0.000017177 -0.000002615 -0.000011242 9 1 -0.000020924 -0.000003743 -0.000133056 10 6 -0.000130007 0.000088783 0.001034643 11 1 -0.000019834 -0.000045060 0.000129638 12 1 -0.000021095 0.000063560 0.000125742 13 6 -0.000130007 -0.000089425 0.001034669 14 1 -0.000021090 -0.000063644 0.000125720 15 1 -0.000019840 0.000044990 0.000129676 16 6 -0.000125753 -0.000003302 0.000595693 17 16 0.000493587 -0.000000024 0.000157195 18 8 0.002031457 0.000000196 -0.000154101 19 8 -0.000831184 0.000000335 -0.001399922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031457 RMS 0.000461021 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008166892 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.16735 # 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 -3.112264 -0.697595 0.014667 2 6 0 -1.912956 -1.411013 -0.135428 3 6 0 -0.717909 0.711115 -0.267032 4 6 0 -1.913022 1.411006 -0.134604 5 6 0 -3.112297 0.697446 0.015073 6 1 0 -4.047849 -1.242163 0.137448 7 1 0 -1.919358 -2.499286 -0.133133 8 1 0 -1.919473 2.499278 -0.131674 9 1 0 -4.047907 1.241899 0.138169 10 6 0 0.637207 1.333126 -0.330909 11 1 0 0.723584 2.217122 0.330871 12 1 0 0.864783 1.727390 -1.341339 13 6 0 0.637268 -1.332901 -0.331700 14 1 0 0.864858 -1.726552 -1.342366 15 1 0 0.723687 -2.217287 0.329552 16 6 0 -0.717876 -0.710990 -0.267450 17 16 0 1.720029 -0.000005 0.148167 18 8 0 1.867903 -0.000430 1.585827 19 8 0 2.907085 0.000268 -0.676812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403507 0.000000 3 C 2.792268 2.439034 0.000000 4 C 2.430363 2.822019 1.391287 0.000000 5 C 1.395041 2.430363 2.410988 1.403507 0.000000 6 H 1.089471 2.158874 3.881675 3.416257 2.156923 7 H 2.165863 1.088294 3.430464 3.910298 3.415284 8 H 3.415284 3.910298 2.158611 1.088294 2.165863 9 H 2.156923 3.416257 3.396293 2.158874 1.089471 10 C 4.278059 3.751246 1.492420 2.558958 3.818713 11 H 4.827970 4.509118 2.168743 2.796101 4.138010 12 H 4.851413 4.361150 2.166071 3.045079 4.326407 13 C 3.818714 2.558958 2.453302 3.751246 4.278060 14 H 4.326407 3.045081 3.098986 4.361144 4.851409 15 H 4.138012 2.796100 3.318080 4.509122 4.827974 16 C 2.410988 1.391287 1.422105 2.439034 2.792268 17 S 4.884210 3.907678 2.573251 3.907680 4.884211 18 O 5.268458 4.387181 3.259725 4.387189 5.268462 19 O 6.098994 5.051496 3.716693 5.051495 6.098994 6 7 8 9 10 6 H 0.000000 7 H 2.486775 0.000000 8 H 4.312863 4.998564 0.000000 9 H 2.484062 4.312863 2.486775 0.000000 10 C 5.366677 4.611130 2.817129 4.709421 0.000000 11 H 5.896664 5.426320 2.698020 4.873943 1.107638 12 H 5.927817 5.203459 3.132281 5.153559 1.108243 13 C 4.709422 2.817129 4.611131 5.366678 2.666027 14 H 5.153560 3.132287 5.203452 5.927811 3.230557 15 H 4.873944 2.698015 5.426325 5.896669 3.612357 16 C 3.396293 2.158611 3.430464 3.881675 2.453302 17 S 5.900126 4.423875 4.423878 5.900128 1.783047 18 O 6.215772 4.852056 4.852068 6.215779 2.639482 19 O 7.111805 5.462409 5.462407 7.111804 2.654903 11 12 13 14 15 11 H 0.000000 12 H 1.748159 0.000000 13 C 3.612356 3.230559 0.000000 14 H 4.286285 3.453942 1.108243 0.000000 15 H 4.434409 4.286287 1.107638 1.748159 0.000000 16 C 3.318077 3.098991 1.492420 2.166070 2.168743 17 S 2.437609 2.435973 1.783047 2.435973 2.437609 18 O 2.793192 3.543997 2.639480 3.543996 2.793190 19 O 3.270710 2.756002 2.654904 2.756005 3.270710 16 17 18 19 16 C 0.000000 17 S 2.573250 0.000000 18 O 3.259722 1.445246 0.000000 19 O 3.716694 1.445577 2.489867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054613 0.6942309 0.6178380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0095818268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983005314312E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000276697 -0.000010777 -0.000882638 2 6 -0.000196818 0.000029738 -0.000119563 3 6 -0.000120206 0.000003403 0.000569251 4 6 -0.000196800 -0.000029683 -0.000119449 5 6 -0.000276679 0.000011281 -0.000882546 6 1 -0.000018241 0.000003790 -0.000127405 7 1 -0.000016002 0.000002564 -0.000010953 8 1 -0.000016000 -0.000002559 -0.000010935 9 1 -0.000018241 -0.000003713 -0.000127392 10 6 -0.000123927 0.000084532 0.000999126 11 1 -0.000019189 -0.000045123 0.000124492 12 1 -0.000020116 0.000060794 0.000123063 13 6 -0.000123928 -0.000085150 0.000999143 14 1 -0.000020112 -0.000060875 0.000123040 15 1 -0.000019195 0.000045055 0.000124528 16 6 -0.000120215 -0.000003760 0.000569226 17 16 0.000462020 -0.000000025 0.000151656 18 8 0.001944502 0.000000182 -0.000169062 19 8 -0.000824155 0.000000324 -0.001333583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944502 RMS 0.000442278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008595063 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.41170 # 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 -3.115507 -0.697610 0.004562 2 6 0 -1.915126 -1.410895 -0.136821 3 6 0 -0.719093 0.711033 -0.260525 4 6 0 -1.915191 1.410890 -0.135996 5 6 0 -3.115539 0.697466 0.004968 6 1 0 -4.051981 -1.242187 0.120296 7 1 0 -1.921487 -2.499177 -0.134648 8 1 0 -1.921602 2.499169 -0.133186 9 1 0 -4.052039 1.241933 0.121019 10 6 0 0.635686 1.334018 -0.319404 11 1 0 0.721058 2.212975 0.349379 12 1 0 0.862486 1.736698 -1.326804 13 6 0 0.635747 -1.333800 -0.320195 14 1 0 0.862562 -1.735870 -1.327835 15 1 0 0.721160 -2.213150 0.348064 16 6 0 -0.719060 -0.710912 -0.260943 17 16 0 1.721820 -0.000005 0.148754 18 8 0 1.884665 -0.000429 1.584821 19 8 0 2.900317 0.000271 -0.688566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.792373 2.438930 0.000000 4 C 2.430285 2.821785 1.391387 0.000000 5 C 1.395076 2.430285 2.411146 1.403453 0.000000 6 H 1.089469 2.158871 3.881783 3.416193 2.156961 7 H 2.165804 1.088302 3.430313 3.910072 3.415227 8 H 3.415227 3.910072 2.158628 1.088302 2.165804 9 H 2.156961 3.416193 3.396463 2.158871 1.089469 10 C 4.278307 3.751604 1.492314 2.558617 3.818652 11 H 4.828005 4.507582 2.168374 2.797988 4.139428 12 H 4.850032 4.363316 2.165717 3.039681 4.321840 13 C 3.818653 2.558617 2.453669 3.751604 4.278308 14 H 4.321840 3.039683 3.102921 4.363311 4.850029 15 H 4.139429 2.797987 3.315955 4.507585 4.828008 16 C 2.411146 1.391387 1.421945 2.438930 2.792373 17 S 4.889497 3.911463 2.575100 3.911465 4.889497 18 O 5.290085 4.403622 3.269715 4.403628 5.290088 19 O 6.095704 5.048199 3.713291 5.048197 6.095703 6 7 8 9 10 6 H 0.000000 7 H 2.486770 0.000000 8 H 4.312832 4.998346 0.000000 9 H 2.484120 4.312832 2.486770 0.000000 10 C 5.366973 4.611578 2.816376 4.709269 0.000000 11 H 5.896823 5.424177 2.701560 4.876220 1.107756 12 H 5.926200 5.207147 3.123657 5.147187 1.108352 13 C 4.709269 2.816376 4.611578 5.366973 2.667818 14 H 5.147188 3.123662 5.207140 5.926195 3.239231 15 H 4.876221 2.701556 5.424182 5.896828 3.610433 16 C 3.396463 2.158628 3.430313 3.881783 2.453669 17 S 5.905981 4.427173 4.427176 5.905982 1.782829 18 O 6.239437 4.866941 4.866951 6.239442 2.639464 19 O 7.108616 5.459292 5.459290 7.108615 2.654000 11 12 13 14 15 11 H 0.000000 12 H 1.748265 0.000000 13 C 3.610432 3.239233 0.000000 14 H 4.292603 3.472568 1.108352 0.000000 15 H 4.426125 4.292605 1.107756 1.748265 0.000000 16 C 3.315953 3.102924 1.492314 2.165716 2.168374 17 S 2.437018 2.435542 1.782829 2.435542 2.437018 18 O 2.789168 3.541189 2.639463 3.541189 2.789166 19 O 3.274532 2.752323 2.654001 2.752326 3.274533 16 17 18 19 16 C 0.000000 17 S 2.575100 0.000000 18 O 3.269713 1.445271 0.000000 19 O 3.713292 1.445670 2.489948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069995 0.6930753 0.6167175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9437092569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985253570013E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000253412 -0.000010667 -0.000845574 2 6 -0.000183258 0.000029051 -0.000116353 3 6 -0.000114763 0.000003867 0.000543505 4 6 -0.000183243 -0.000028996 -0.000116261 5 6 -0.000253398 0.000011151 -0.000845494 6 1 -0.000015708 0.000003757 -0.000121866 7 1 -0.000014877 0.000002507 -0.000010632 8 1 -0.000014874 -0.000002501 -0.000010617 9 1 -0.000015709 -0.000003684 -0.000121855 10 6 -0.000117989 0.000080376 0.000963812 11 1 -0.000018541 -0.000045135 0.000119358 12 1 -0.000019182 0.000058005 0.000120325 13 6 -0.000117989 -0.000080968 0.000963821 14 1 -0.000019177 -0.000058083 0.000120302 15 1 -0.000018546 0.000045070 0.000119393 16 6 -0.000114769 -0.000004207 0.000543484 17 16 0.000431912 -0.000000025 0.000146091 18 8 0.001859174 0.000000170 -0.000182677 19 8 -0.000815650 0.000000312 -0.001268762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859174 RMS 0.000423928 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009048158 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.65605 # 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 -3.118612 -0.697624 -0.005532 2 6 0 -1.917228 -1.410781 -0.138234 3 6 0 -0.720265 0.710953 -0.254047 4 6 0 -1.917293 1.410776 -0.137408 5 6 0 -3.118645 0.697486 -0.005124 6 1 0 -4.055920 -1.242211 0.103187 7 1 0 -1.923548 -2.499070 -0.136181 8 1 0 -1.923663 2.499063 -0.134717 9 1 0 -4.055977 1.241966 0.103911 10 6 0 0.634171 1.334896 -0.307835 11 1 0 0.718519 2.208696 0.367993 12 1 0 0.860232 1.746048 -1.312090 13 6 0 0.634231 -1.334685 -0.308626 14 1 0 0.860309 -1.745229 -1.313126 15 1 0 0.718621 -2.208882 0.366682 16 6 0 -0.720232 -0.710835 -0.254466 17 16 0 1.723553 -0.000005 0.149343 18 8 0 1.901381 -0.000427 1.583659 19 8 0 2.893344 0.000274 -0.700248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403398 0.000000 3 C 2.792476 2.438829 0.000000 4 C 2.430208 2.821556 1.391486 0.000000 5 C 1.395110 2.430208 2.411300 1.403398 0.000000 6 H 1.089467 2.158866 3.881889 3.416130 2.156998 7 H 2.165746 1.088309 3.430164 3.909851 3.415172 8 H 3.415172 3.909851 2.158644 1.088309 2.165746 9 H 2.156998 3.416130 3.396629 2.158866 1.089467 10 C 4.278540 3.751952 1.492211 2.558275 3.818579 11 H 4.828022 4.506000 2.168010 2.799930 4.140869 12 H 4.848694 4.365523 2.165375 3.034292 4.317303 13 C 3.818580 2.558275 2.454032 3.751952 4.278541 14 H 4.317302 3.034294 3.106878 4.365519 4.848691 15 H 4.140870 2.799930 3.313779 4.506003 4.828025 16 C 2.411300 1.391486 1.421788 2.438829 2.792476 17 S 4.894612 3.915134 2.576903 3.915135 4.894612 18 O 5.311492 4.419931 3.279673 4.419936 5.311494 19 O 6.092070 5.044655 3.709761 5.044654 6.092070 6 7 8 9 10 6 H 0.000000 7 H 2.486766 0.000000 8 H 4.312800 4.998133 0.000000 9 H 2.484176 4.312800 2.486766 0.000000 10 C 5.367250 4.612016 2.815629 4.709104 0.000000 11 H 5.896960 5.421971 2.705209 4.878537 1.107873 12 H 5.924631 5.210875 3.115013 5.140844 1.108458 13 C 4.709104 2.815629 4.612016 5.367250 2.669581 14 H 5.140844 3.115018 5.210870 5.924627 3.247911 15 H 4.878537 2.705206 5.421974 5.896964 3.608388 16 C 3.396629 2.158644 3.430164 3.881889 2.454032 17 S 5.911642 4.430372 4.430374 5.911643 1.782618 18 O 6.262847 4.881715 4.881724 6.262852 2.639443 19 O 7.105037 5.455946 5.455944 7.105036 2.653125 11 12 13 14 15 11 H 0.000000 12 H 1.748372 0.000000 13 C 3.608388 3.247912 0.000000 14 H 4.298812 3.491278 1.108458 0.000000 15 H 4.417577 4.298814 1.107873 1.748372 0.000000 16 C 3.313777 3.106881 1.492211 2.165374 2.168010 17 S 2.436444 2.435120 1.782618 2.435120 2.436444 18 O 2.785181 3.538295 2.639442 3.538295 2.785180 19 O 3.278434 2.748749 2.653125 2.748751 3.278434 16 17 18 19 16 C 0.000000 17 S 2.576902 0.000000 18 O 3.279671 1.445298 0.000000 19 O 3.709762 1.445758 2.490025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084679 0.6919581 0.6156344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8799480637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987409037991E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000231337 -0.000010557 -0.000809264 2 6 -0.000170263 0.000028382 -0.000113045 3 6 -0.000109424 0.000004346 0.000518458 4 6 -0.000170251 -0.000028327 -0.000112968 5 6 -0.000231326 0.000011021 -0.000809197 6 1 -0.000013319 0.000003726 -0.000116457 7 1 -0.000013798 0.000002454 -0.000010305 8 1 -0.000013796 -0.000002449 -0.000010293 9 1 -0.000013319 -0.000003656 -0.000116449 10 6 -0.000112139 0.000076227 0.000928720 11 1 -0.000017894 -0.000045097 0.000114217 12 1 -0.000018291 0.000055219 0.000117581 13 6 -0.000112139 -0.000076795 0.000928722 14 1 -0.000018287 -0.000055294 0.000117558 15 1 -0.000017899 0.000045033 0.000114249 16 6 -0.000109430 -0.000004668 0.000518439 17 16 0.000403215 -0.000000026 0.000140552 18 8 0.001775459 0.000000160 -0.000195089 19 8 -0.000805762 0.000000300 -0.001205429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775459 RMS 0.000405961 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009542313 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.90040 # 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 -3.121582 -0.697639 -0.015612 2 6 0 -1.919262 -1.410669 -0.139666 3 6 0 -0.721424 0.710873 -0.247598 4 6 0 -1.919327 1.410664 -0.138839 5 6 0 -3.121614 0.697506 -0.015204 6 1 0 -4.059667 -1.242233 0.086120 7 1 0 -1.925539 -2.498966 -0.137731 8 1 0 -1.925654 2.498959 -0.136266 9 1 0 -4.059724 1.241998 0.086846 10 6 0 0.632662 1.335759 -0.296202 11 1 0 0.715969 2.204282 0.386707 12 1 0 0.858022 1.755436 -1.297198 13 6 0 0.632723 -1.335555 -0.296993 14 1 0 0.858100 -1.754627 -1.298238 15 1 0 0.716071 -2.204479 0.385400 16 6 0 -0.721392 -0.710759 -0.248016 17 16 0 1.725226 -0.000005 0.149932 18 8 0 1.918047 -0.000426 1.582340 19 8 0 2.886167 0.000277 -0.711855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.792576 2.438731 0.000000 4 C 2.430132 2.821333 1.391584 0.000000 5 C 1.395145 2.430132 2.411451 1.403344 0.000000 6 H 1.089466 2.158861 3.881991 3.416068 2.157035 7 H 2.165689 1.088317 3.430019 3.909635 3.415119 8 H 3.415119 3.909635 2.158661 1.088317 2.165689 9 H 2.157034 3.416068 3.396791 2.158861 1.089466 10 C 4.278760 3.752291 1.492110 2.557933 3.818496 11 H 4.828023 4.504374 2.167651 2.801930 4.142336 12 H 4.847399 4.367769 2.165045 3.028915 4.312797 13 C 3.818496 2.557933 2.454388 3.752291 4.278760 14 H 4.312797 3.028916 3.110857 4.367765 4.847396 15 H 4.142337 2.801929 3.311549 4.504376 4.828025 16 C 2.411451 1.391584 1.421633 2.438731 2.792576 17 S 4.899555 3.918690 2.578658 3.918691 4.899556 18 O 5.332674 4.436105 3.289594 4.436109 5.332676 19 O 6.088094 5.040865 3.706102 5.040864 6.088093 6 7 8 9 10 6 H 0.000000 7 H 2.486762 0.000000 8 H 4.312770 4.997925 0.000000 9 H 2.484231 4.312770 2.486762 0.000000 10 C 5.367510 4.612442 2.814888 4.708928 0.000000 11 H 5.897077 5.419700 2.708968 4.880896 1.107988 12 H 5.923111 5.214643 3.106354 5.134531 1.108561 13 C 4.708928 2.814888 4.612442 5.367510 2.671314 14 H 5.134532 3.106358 5.214639 5.923107 3.256591 15 H 4.880897 2.708965 5.419703 5.897080 3.606221 16 C 3.396791 2.158661 3.430019 3.881991 2.454388 17 S 5.917109 4.433468 4.433470 5.917110 1.782414 18 O 6.286001 4.896376 4.896383 6.286005 2.639418 19 O 7.101070 5.452371 5.452370 7.101070 2.652276 11 12 13 14 15 11 H 0.000000 12 H 1.748478 0.000000 13 C 3.606220 3.256592 0.000000 14 H 4.304904 3.510063 1.108561 0.000000 15 H 4.408762 4.304906 1.107988 1.748478 0.000000 16 C 3.311548 3.110860 1.492110 2.165044 2.167651 17 S 2.435887 2.434708 1.782414 2.434708 2.435887 18 O 2.781235 3.535314 2.639417 3.535313 2.781234 19 O 3.282413 2.745284 2.652276 2.745285 3.282413 16 17 18 19 16 C 0.000000 17 S 2.578657 0.000000 18 O 3.289592 1.445328 0.000000 19 O 3.706103 1.445842 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098682 0.6908793 0.6145885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8183018168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989473538107E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000210433 -0.000010443 -0.000773710 2 6 -0.000157821 0.000027731 -0.000109645 3 6 -0.000104190 0.000004812 0.000494098 4 6 -0.000157812 -0.000027676 -0.000109585 5 6 -0.000210424 0.000010888 -0.000773653 6 1 -0.000011068 0.000003694 -0.000111174 7 1 -0.000012767 0.000002402 -0.000009972 8 1 -0.000012766 -0.000002397 -0.000009961 9 1 -0.000011068 -0.000003628 -0.000111167 10 6 -0.000106419 0.000072150 0.000893862 11 1 -0.000017246 -0.000045008 0.000109083 12 1 -0.000017443 0.000052427 0.000114808 13 6 -0.000106419 -0.000072695 0.000893859 14 1 -0.000017440 -0.000052499 0.000114785 15 1 -0.000017250 0.000044947 0.000109115 16 6 -0.000104195 -0.000005118 0.000494082 17 16 0.000375895 -0.000000026 0.000135032 18 8 0.001693386 0.000000150 -0.000206253 19 8 -0.000794520 0.000000288 -0.001143603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693386 RMS 0.000388375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010073447 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.14476 # 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 -3.124415 -0.697653 -0.025680 2 6 0 -1.921227 -1.410559 -0.141115 3 6 0 -0.722570 0.710796 -0.241176 4 6 0 -1.921292 1.410556 -0.140287 5 6 0 -3.124447 0.697527 -0.025271 6 1 0 -4.063222 -1.242254 0.069095 7 1 0 -1.927461 -2.498864 -0.139298 8 1 0 -1.927575 2.498859 -0.137831 9 1 0 -4.063279 1.242029 0.069822 10 6 0 0.631160 1.336606 -0.284508 11 1 0 0.713409 2.199733 0.405516 12 1 0 0.855853 1.764857 -1.282128 13 6 0 0.631220 -1.336409 -0.285299 14 1 0 0.855932 -1.764057 -1.283173 15 1 0 0.713510 -2.199941 0.404212 16 6 0 -0.722537 -0.710686 -0.241595 17 16 0 1.726840 -0.000005 0.150522 18 8 0 1.934659 -0.000425 1.580864 19 8 0 2.878787 0.000280 -0.723385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403289 0.000000 3 C 2.792674 2.438635 0.000000 4 C 2.430059 2.821115 1.391681 0.000000 5 C 1.395180 2.430059 2.411598 1.403289 0.000000 6 H 1.089464 2.158855 3.882091 3.416007 2.157071 7 H 2.165633 1.088324 3.429877 3.909425 3.415068 8 H 3.415068 3.909425 2.158677 1.088324 2.165633 9 H 2.157071 3.416007 3.396950 2.158855 1.089464 10 C 4.278965 3.752620 1.492012 2.557592 3.818404 11 H 4.828009 4.502702 2.167298 2.803988 4.143831 12 H 4.846148 4.370052 2.164727 3.023551 4.308325 13 C 3.818404 2.557592 2.454738 3.752620 4.278965 14 H 4.308325 3.023552 3.114855 4.370049 4.846146 15 H 4.143832 2.803988 3.309266 4.502705 4.828011 16 C 2.411598 1.391681 1.421481 2.438635 2.792674 17 S 4.904328 3.922131 2.580363 3.922132 4.904329 18 O 5.353629 4.452140 3.299474 4.452144 5.353630 19 O 6.083776 5.036828 3.702314 5.036828 6.083776 6 7 8 9 10 6 H 0.000000 7 H 2.486759 0.000000 8 H 4.312740 4.997723 0.000000 9 H 2.484283 4.312740 2.486759 0.000000 10 C 5.367753 4.612858 2.814155 4.708742 0.000000 11 H 5.897174 5.417364 2.712840 4.883302 1.108100 12 H 5.921640 5.218449 3.097684 5.128253 1.108662 13 C 4.708742 2.814155 4.612858 5.367753 2.673015 14 H 5.128253 3.097687 5.218445 5.921637 3.265267 15 H 4.883302 2.712838 5.417367 5.897177 3.603926 16 C 3.396950 2.158677 3.429877 3.882091 2.454738 17 S 5.922384 4.436463 4.436465 5.922385 1.782217 18 O 6.308896 4.910919 4.910925 6.308898 2.639389 19 O 7.096717 5.448568 5.448567 7.096717 2.651454 11 12 13 14 15 11 H 0.000000 12 H 1.748584 0.000000 13 C 3.603926 3.265268 0.000000 14 H 4.310872 3.528914 1.108662 0.000000 15 H 4.399675 4.310873 1.108100 1.748584 0.000000 16 C 3.309265 3.114857 1.492012 2.164727 2.167298 17 S 2.435347 2.434305 1.782217 2.434305 2.435347 18 O 2.777335 3.532246 2.639388 3.532245 2.777334 19 O 3.286468 2.741931 2.651454 2.741932 3.286468 16 17 18 19 16 C 0.000000 17 S 2.580363 0.000000 18 O 3.299472 1.445360 0.000000 19 O 3.702314 1.445923 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112022 0.6898388 0.6135797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7587711633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991448879684E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000190670 -0.000010323 -0.000738902 2 6 -0.000145924 0.000027096 -0.000106166 3 6 -0.000099072 0.000005274 0.000470414 4 6 -0.000145917 -0.000027043 -0.000106120 5 6 -0.000190663 0.000010749 -0.000738855 6 1 -0.000008950 0.000003665 -0.000106014 7 1 -0.000011783 0.000002351 -0.000009632 8 1 -0.000011782 -0.000002346 -0.000009625 9 1 -0.000008951 -0.000003601 -0.000106009 10 6 -0.000100824 0.000068147 0.000859251 11 1 -0.000016598 -0.000044867 0.000103963 12 1 -0.000016636 0.000049632 0.000112005 13 6 -0.000100823 -0.000068669 0.000859243 14 1 -0.000016633 -0.000049702 0.000111983 15 1 -0.000016602 0.000044809 0.000103994 16 6 -0.000099075 -0.000005563 0.000470399 17 16 0.000349926 -0.000000027 0.000129547 18 8 0.001612959 0.000000142 -0.000216199 19 8 -0.000781984 0.000000276 -0.001083277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612959 RMS 0.000371163 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010645273 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.38911 # 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 -3.127112 -0.697668 -0.035735 2 6 0 -1.923123 -1.410453 -0.142582 3 6 0 -0.723701 0.710720 -0.234781 4 6 0 -1.923187 1.410450 -0.141753 5 6 0 -3.127144 0.697547 -0.035325 6 1 0 -4.066587 -1.242274 0.052112 7 1 0 -1.929312 -2.498765 -0.140881 8 1 0 -1.929426 2.498760 -0.139413 9 1 0 -4.066644 1.242059 0.052840 10 6 0 0.629665 1.337435 -0.272754 11 1 0 0.710840 2.195048 0.424414 12 1 0 0.853726 1.774306 -1.266881 13 6 0 0.629725 -1.337245 -0.273545 14 1 0 0.853805 -1.773516 -1.267931 15 1 0 0.710941 -2.195267 0.423114 16 6 0 -0.723669 -0.710613 -0.235200 17 16 0 1.728395 -0.000006 0.151111 18 8 0 1.951216 -0.000424 1.579228 19 8 0 2.871204 0.000283 -0.734835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.792769 2.438542 0.000000 4 C 2.429987 2.820903 1.391777 0.000000 5 C 1.395215 2.429987 2.411741 1.403235 0.000000 6 H 1.089462 2.158849 3.882188 3.415947 2.157106 7 H 2.165578 1.088331 3.429738 3.909220 3.415019 8 H 3.415019 3.909220 2.158694 1.088331 2.165578 9 H 2.157106 3.415947 3.397104 2.158849 1.089462 10 C 4.279158 3.752940 1.491916 2.557254 3.818303 11 H 4.827983 4.500987 2.166951 2.806107 4.145357 12 H 4.844940 4.372371 2.164422 3.018203 4.303889 13 C 3.818303 2.557254 2.455082 3.752940 4.279158 14 H 4.303889 3.018204 3.118870 4.372368 4.844938 15 H 4.145358 2.806107 3.306929 4.500989 4.827984 16 C 2.411741 1.391777 1.421333 2.438542 2.792769 17 S 4.908930 3.925456 2.582019 3.925457 4.908931 18 O 5.374352 4.468032 3.309310 4.468035 5.374354 19 O 6.079118 5.032545 3.698394 5.032545 6.079117 6 7 8 9 10 6 H 0.000000 7 H 2.486757 0.000000 8 H 4.312711 4.997525 0.000000 9 H 2.484334 4.312711 2.486757 0.000000 10 C 5.367981 4.613262 2.813432 4.708548 0.000000 11 H 5.897254 5.414965 2.716827 4.885756 1.108211 12 H 5.920218 5.222290 3.089005 5.122011 1.108759 13 C 4.708548 2.813432 4.613262 5.367981 2.674681 14 H 5.122011 3.089008 5.222287 5.920216 3.273933 15 H 4.885756 2.716825 5.414967 5.897256 3.601503 16 C 3.397104 2.158694 3.429738 3.882188 2.455082 17 S 5.927466 4.439356 4.439357 5.927467 1.782027 18 O 6.331527 4.925341 4.925345 6.331529 2.639356 19 O 7.091980 5.444537 5.444536 7.091980 2.650659 11 12 13 14 15 11 H 0.000000 12 H 1.748690 0.000000 13 C 3.601503 3.273933 0.000000 14 H 4.316708 3.547822 1.108759 0.000000 15 H 4.390315 4.316709 1.108211 1.748690 0.000000 16 C 3.306928 3.118872 1.491916 2.164421 2.166951 17 S 2.434825 2.433912 1.782027 2.433912 2.434825 18 O 2.773486 3.529091 2.639355 3.529091 2.773485 19 O 3.290596 2.738694 2.650660 2.738695 3.290596 16 17 18 19 16 C 0.000000 17 S 2.582019 0.000000 18 O 3.309309 1.445395 0.000000 19 O 3.698394 1.445999 2.490235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124714 0.6888365 0.6126079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7013562510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993336832577E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000172010 -0.000010201 -0.000704830 2 6 -0.000134569 0.000026482 -0.000102615 3 6 -0.000094071 0.000005727 0.000447387 4 6 -0.000134564 -0.000026429 -0.000102581 5 6 -0.000172005 0.000010609 -0.000704790 6 1 -0.000006963 0.000003635 -0.000100977 7 1 -0.000010846 0.000002302 -0.000009288 8 1 -0.000010845 -0.000002298 -0.000009282 9 1 -0.000006963 -0.000003575 -0.000100974 10 6 -0.000095350 0.000064223 0.000824901 11 1 -0.000015950 -0.000044672 0.000098860 12 1 -0.000015868 0.000046839 0.000109173 13 6 -0.000095349 -0.000064722 0.000824890 14 1 -0.000015865 -0.000046907 0.000109151 15 1 -0.000015953 0.000044616 0.000098890 16 6 -0.000094075 -0.000006001 0.000447373 17 16 0.000325282 -0.000000026 0.000124104 18 8 0.001534179 0.000000135 -0.000224954 19 8 -0.000768215 0.000000264 -0.001024438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534179 RMS 0.000354319 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011262385 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.63346 # 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 -3.129674 -0.697682 -0.045776 2 6 0 -1.924949 -1.410350 -0.144065 3 6 0 -0.724818 0.710645 -0.228413 4 6 0 -1.925013 1.410347 -0.143236 5 6 0 -3.129705 0.697568 -0.045366 6 1 0 -4.069764 -1.242294 0.035171 7 1 0 -1.931093 -2.498669 -0.142479 8 1 0 -1.931207 2.498665 -0.141009 9 1 0 -4.069821 1.242088 0.035900 10 6 0 0.628177 1.338246 -0.260942 11 1 0 0.708263 2.190224 0.443395 12 1 0 0.851639 1.783778 -1.251459 13 6 0 0.628237 -1.338063 -0.261733 14 1 0 0.851719 -1.782998 -1.252514 15 1 0 0.708363 -2.190455 0.442099 16 6 0 -0.724786 -0.710543 -0.228832 17 16 0 1.729891 -0.000006 0.151701 18 8 0 1.967713 -0.000422 1.577433 19 8 0 2.863420 0.000286 -0.746205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403181 0.000000 3 C 2.792861 2.438452 0.000000 4 C 2.429917 2.820697 1.391872 0.000000 5 C 1.395250 2.429917 2.411879 1.403181 0.000000 6 H 1.089460 2.158842 3.882282 3.415888 2.157141 7 H 2.165525 1.088337 3.429603 3.909021 3.414971 8 H 3.414971 3.909021 2.158710 1.088337 2.165525 9 H 2.157141 3.415888 3.397254 2.158842 1.089460 10 C 4.279339 3.753250 1.491823 2.556918 3.818196 11 H 4.827945 4.499228 2.166611 2.808289 4.146916 12 H 4.843776 4.374724 2.164129 3.012874 4.299490 13 C 3.818196 2.556918 2.455417 3.753250 4.279339 14 H 4.299490 3.012874 3.122901 4.374722 4.843775 15 H 4.146916 2.808289 3.304539 4.499229 4.827946 16 C 2.411879 1.391872 1.421188 2.438452 2.792861 17 S 4.913361 3.928665 2.583623 3.928665 4.913362 18 O 5.394842 4.483778 3.319099 4.483780 5.394843 19 O 6.074120 5.028016 3.694343 5.028015 6.074120 6 7 8 9 10 6 H 0.000000 7 H 2.486755 0.000000 8 H 4.312683 4.997334 0.000000 9 H 2.484382 4.312683 2.486755 0.000000 10 C 5.368195 4.613655 2.812721 4.708348 0.000000 11 H 5.897319 5.412501 2.720931 4.888261 1.108320 12 H 5.918846 5.226163 3.080324 5.115808 1.108854 13 C 4.708348 2.812721 4.613655 5.368195 2.676309 14 H 5.115808 3.080326 5.226161 5.918844 3.282583 15 H 4.888261 2.720929 5.412503 5.897320 3.598948 16 C 3.397254 2.158710 3.429603 3.882282 2.455417 17 S 5.932357 4.442146 4.442147 5.932357 1.781844 18 O 6.353892 4.939637 4.939641 6.353894 2.639320 19 O 7.086860 5.440277 5.440276 7.086860 2.649892 11 12 13 14 15 11 H 0.000000 12 H 1.748796 0.000000 13 C 3.598947 3.282584 0.000000 14 H 4.322405 3.566776 1.108854 0.000000 15 H 4.380679 4.322406 1.108320 1.748796 0.000000 16 C 3.304538 3.122902 1.491823 2.164129 2.166611 17 S 2.434321 2.433530 1.781844 2.433530 2.434321 18 O 2.769691 3.525850 2.639320 3.525850 2.769690 19 O 3.294796 2.735578 2.649893 2.735579 3.294796 16 17 18 19 16 C 0.000000 17 S 2.583623 0.000000 18 O 3.319098 1.445431 0.000000 19 O 3.694343 1.446071 2.490298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136775 0.6878721 0.6116730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6460573490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995139132947E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000154428 -0.000010070 -0.000671475 2 6 -0.000123734 0.000025886 -0.000098996 3 6 -0.000089203 0.000006186 0.000425000 4 6 -0.000123730 -0.000025835 -0.000098979 5 6 -0.000154425 0.000010457 -0.000671453 6 1 -0.000005099 0.000003606 -0.000096059 7 1 -0.000009954 0.000002255 -0.000008938 8 1 -0.000009954 -0.000002251 -0.000008937 9 1 -0.000005100 -0.000003549 -0.000096059 10 6 -0.000089994 0.000060376 0.000790827 11 1 -0.000015304 -0.000044424 0.000093779 12 1 -0.000015138 0.000044054 0.000106314 13 6 -0.000089994 -0.000060854 0.000790810 14 1 -0.000015137 -0.000044115 0.000106291 15 1 -0.000015306 0.000044368 0.000093805 16 6 -0.000089204 -0.000006446 0.000424985 17 16 0.000301937 -0.000000023 0.000118676 18 8 0.001457050 0.000000122 -0.000232534 19 8 -0.000753282 0.000000254 -0.000967056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457050 RMS 0.000337835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011929898 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.87781 # 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 -3.132100 -0.697697 -0.055803 2 6 0 -1.926704 -1.410249 -0.145564 3 6 0 -0.725919 0.710573 -0.222071 4 6 0 -1.926768 1.410248 -0.144735 5 6 0 -3.132132 0.697588 -0.055393 6 1 0 -4.072752 -1.242312 0.018271 7 1 0 -1.932802 -2.498575 -0.144090 8 1 0 -1.932916 2.498572 -0.142620 9 1 0 -4.072809 1.242117 0.019000 10 6 0 0.626696 1.339037 -0.249074 11 1 0 0.705679 2.185262 0.462455 12 1 0 0.849593 1.793268 -1.235862 13 6 0 0.626757 -1.338861 -0.249865 14 1 0 0.849673 -1.792498 -1.236923 15 1 0 0.705779 -2.185503 0.461162 16 6 0 -0.725887 -0.710474 -0.222490 17 16 0 1.731328 -0.000006 0.152289 18 8 0 1.984147 -0.000421 1.575477 19 8 0 2.855436 0.000289 -0.757490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.792951 2.438365 0.000000 4 C 2.429849 2.820497 1.391964 0.000000 5 C 1.395285 2.429849 2.412013 1.403128 0.000000 6 H 1.089459 2.158835 3.882373 3.415830 2.157175 7 H 2.165473 1.088344 3.429472 3.908828 3.414925 8 H 3.414925 3.908828 2.158726 1.088344 2.165473 9 H 2.157175 3.415830 3.397400 2.158835 1.089459 10 C 4.279508 3.753551 1.491732 2.556587 3.818083 11 H 4.827897 4.497425 2.166277 2.810534 4.148509 12 H 4.842657 4.377111 2.163849 3.007565 4.295131 13 C 3.818083 2.556587 2.455745 3.753551 4.279508 14 H 4.295131 3.007565 3.126944 4.377109 4.842655 15 H 4.148510 2.810534 3.302094 4.497426 4.827898 16 C 2.412013 1.391964 1.421047 2.438365 2.792951 17 S 4.917622 3.931756 2.585175 3.931756 4.917622 18 O 5.415095 4.499373 3.328837 4.499375 5.415096 19 O 6.068784 5.023239 3.690160 5.023239 6.068783 6 7 8 9 10 6 H 0.000000 7 H 2.486754 0.000000 8 H 4.312656 4.997148 0.000000 9 H 2.484429 4.312656 2.486754 0.000000 10 C 5.368394 4.614035 2.812022 4.708143 0.000000 11 H 5.897370 5.409973 2.725154 4.890820 1.108426 12 H 5.917523 5.230068 3.071642 5.109647 1.108946 13 C 4.708143 2.812022 4.614035 5.368394 2.677898 14 H 5.109647 3.071644 5.230066 5.917522 3.291212 15 H 4.890820 2.725152 5.409975 5.897371 3.596258 16 C 3.397400 2.158726 3.429472 3.882373 2.455745 17 S 5.937056 4.444833 4.444834 5.937057 1.781667 18 O 6.375988 4.953805 4.953808 6.375989 2.639281 19 O 7.081360 5.435790 5.435789 7.081359 2.649153 11 12 13 14 15 11 H 0.000000 12 H 1.748900 0.000000 13 C 3.596258 3.291213 0.000000 14 H 4.327955 3.585767 1.108946 0.000000 15 H 4.370765 4.327956 1.108426 1.748900 0.000000 16 C 3.302093 3.126945 1.491732 2.163848 2.166277 17 S 2.433835 2.433157 1.781667 2.433157 2.433835 18 O 2.765956 3.522523 2.639281 3.522522 2.765955 19 O 3.299065 2.732585 2.649154 2.732586 3.299065 16 17 18 19 16 C 0.000000 17 S 2.585175 0.000000 18 O 3.328836 1.445469 0.000000 19 O 3.690160 1.446139 2.490358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148223 0.6869456 0.6107747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5928756133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996857480619E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000137852 -0.000009991 -0.000638854 2 6 -0.000113473 0.000025312 -0.000095317 3 6 -0.000084427 0.000006573 0.000403214 4 6 -0.000113471 -0.000025262 -0.000095301 5 6 -0.000137849 0.000010361 -0.000638822 6 1 -0.000003358 0.000003578 -0.000091260 7 1 -0.000009109 0.000002209 -0.000008591 8 1 -0.000009108 -0.000002204 -0.000008586 9 1 -0.000003357 -0.000003524 -0.000091256 10 6 -0.000084777 0.000056655 0.000757030 11 1 -0.000014657 -0.000044117 0.000088722 12 1 -0.000014468 0.000041265 0.000103422 13 6 -0.000084774 -0.000057107 0.000757010 14 1 -0.000014465 -0.000041332 0.000103402 15 1 -0.000014661 0.000044067 0.000088753 16 6 -0.000084428 -0.000006818 0.000403210 17 16 0.000279845 -0.000000028 0.000113286 18 8 0.001381566 0.000000124 -0.000238885 19 8 -0.000737176 0.000000239 -0.000911176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381566 RMS 0.000321702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012647584 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.12216 # 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 -3.134391 -0.697711 -0.065817 2 6 0 -1.928388 -1.410152 -0.147079 3 6 0 -0.727004 0.710502 -0.215754 4 6 0 -1.928452 1.410152 -0.146248 5 6 0 -3.134423 0.697608 -0.065406 6 1 0 -4.075554 -1.242330 0.001412 7 1 0 -1.934440 -2.498485 -0.145715 8 1 0 -1.934554 2.498483 -0.144245 9 1 0 -4.075610 1.242144 0.002142 10 6 0 0.625224 1.339807 -0.237151 11 1 0 0.703090 2.180160 0.481585 12 1 0 0.847585 1.802772 -1.220094 13 6 0 0.625285 -1.339638 -0.237942 14 1 0 0.847666 -1.802012 -1.221159 15 1 0 0.703189 -2.180412 0.480296 16 6 0 -0.726972 -0.710408 -0.216173 17 16 0 1.732706 -0.000006 0.152877 18 8 0 2.000517 -0.000420 1.573361 19 8 0 2.847253 0.000292 -0.768690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403075 0.000000 3 C 2.793037 2.438281 0.000000 4 C 2.429783 2.820304 1.392055 0.000000 5 C 1.395319 2.429783 2.412143 1.403075 0.000000 6 H 1.089457 2.158828 3.882460 3.415773 2.157209 7 H 2.165422 1.088350 3.429345 3.908641 3.414882 8 H 3.414882 3.908641 2.158741 1.088350 2.165422 9 H 2.157209 3.415773 3.397541 2.158828 1.089457 10 C 4.279666 3.753841 1.491644 2.556261 3.817965 11 H 4.827841 4.495579 2.165951 2.812845 4.150140 12 H 4.841581 4.379528 2.163581 3.002278 4.290813 13 C 3.817965 2.556261 2.456065 3.753841 4.279666 14 H 4.290813 3.002279 3.130998 4.379527 4.841580 15 H 4.150140 2.812845 3.299595 4.495580 4.827842 16 C 2.412143 1.392055 1.420910 2.438281 2.793037 17 S 4.921712 3.934729 2.586674 3.934729 4.921712 18 O 5.435108 4.514814 3.338519 4.514816 5.435108 19 O 6.063110 5.018216 3.685844 5.018216 6.063110 6 7 8 9 10 6 H 0.000000 7 H 2.486753 0.000000 8 H 4.312630 4.996968 0.000000 9 H 2.484473 4.312630 2.486753 0.000000 10 C 5.368580 4.614404 2.811338 4.707934 0.000000 11 H 5.897409 5.407382 2.729497 4.893436 1.108529 12 H 5.916250 5.234001 3.062966 5.103530 1.109034 13 C 4.707934 2.811338 4.614404 5.368580 2.679445 14 H 5.103530 3.062967 5.233999 5.916249 3.299815 15 H 4.893436 2.729496 5.407384 5.897410 3.593432 16 C 3.397541 2.158741 3.429345 3.882460 2.456065 17 S 5.941565 4.447416 4.447417 5.941565 1.781498 18 O 6.397812 4.967840 4.967843 6.397813 2.639240 19 O 7.075480 5.431074 5.431074 7.075480 2.648442 11 12 13 14 15 11 H 0.000000 12 H 1.749003 0.000000 13 C 3.593432 3.299815 0.000000 14 H 4.333351 3.604784 1.109034 0.000000 15 H 4.360572 4.333351 1.108529 1.749003 0.000000 16 C 3.299594 3.130999 1.491644 2.163581 2.165951 17 S 2.433368 2.432796 1.781498 2.432796 2.433368 18 O 2.762285 3.519111 2.639240 3.519110 2.762285 19 O 3.303399 2.729720 2.648443 2.729720 3.303399 16 17 18 19 16 C 0.000000 17 S 2.586674 0.000000 18 O 3.338519 1.445509 0.000000 19 O 3.685845 1.446202 2.490415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159073 0.6860570 0.6099131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5418101597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998493535944E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000122320 -0.000009850 -0.000606913 2 6 -0.000103665 0.000024758 -0.000091595 3 6 -0.000079821 0.000007020 0.000382056 4 6 -0.000103663 -0.000024709 -0.000091583 5 6 -0.000122318 0.000010202 -0.000606888 6 1 -0.000001730 0.000003551 -0.000086573 7 1 -0.000008307 0.000002165 -0.000008236 8 1 -0.000008307 -0.000002161 -0.000008233 9 1 -0.000001731 -0.000003500 -0.000086572 10 6 -0.000079672 0.000053001 0.000723514 11 1 -0.000014014 -0.000043755 0.000083695 12 1 -0.000013809 0.000038501 0.000100503 13 6 -0.000079671 -0.000053436 0.000723498 14 1 -0.000013807 -0.000038562 0.000100485 15 1 -0.000014017 0.000043708 0.000083722 16 6 -0.000079823 -0.000007253 0.000382045 17 16 0.000258915 -0.000000025 0.000107948 18 8 0.001307724 0.000000120 -0.000244125 19 8 -0.000719963 0.000000225 -0.000856747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307724 RMS 0.000305913 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013428676 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.36651 # 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 -3.136547 -0.697725 -0.075816 2 6 0 -1.930000 -1.410058 -0.148607 3 6 0 -0.728072 0.710434 -0.209461 4 6 0 -1.930064 1.410059 -0.147776 5 6 0 -3.136579 0.697628 -0.075405 6 1 0 -4.078169 -1.242346 -0.015406 7 1 0 -1.936006 -2.498397 -0.147353 8 1 0 -1.936119 2.498396 -0.145881 9 1 0 -4.078226 1.242170 -0.014675 10 6 0 0.623760 1.340555 -0.225175 11 1 0 0.700496 2.174917 0.500781 12 1 0 0.845615 1.812284 -1.204154 13 6 0 0.623821 -1.340393 -0.225967 14 1 0 0.845697 -1.811533 -1.205224 15 1 0 0.700595 -2.175181 0.499496 16 6 0 -0.728040 -0.710343 -0.209880 17 16 0 1.734024 -0.000006 0.153464 18 8 0 2.016817 -0.000419 1.571083 19 8 0 2.838872 0.000295 -0.779802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.793121 2.438200 0.000000 4 C 2.429719 2.820117 1.392143 0.000000 5 C 1.395353 2.429719 2.412269 1.403024 0.000000 6 H 1.089455 2.158820 3.882545 3.415718 2.157241 7 H 2.165373 1.088356 3.429221 3.908461 3.414839 8 H 3.414839 3.908461 2.158757 1.088356 2.165373 9 H 2.157241 3.415718 3.397678 2.158820 1.089455 10 C 4.279814 3.754121 1.491559 2.555941 3.817844 11 H 4.827778 4.493691 2.165632 2.815223 4.151809 12 H 4.840548 4.381975 2.163326 2.997017 4.286537 13 C 3.817844 2.555941 2.456375 3.754121 4.279814 14 H 4.286537 2.997017 3.135061 4.381974 4.840548 15 H 4.151809 2.815222 3.297041 4.493692 4.827778 16 C 2.412269 1.392143 1.420777 2.438200 2.793121 17 S 4.925632 3.937584 2.588119 3.937584 4.925632 18 O 5.454877 4.530097 3.348144 4.530099 5.454878 19 O 6.057100 5.012947 3.681396 5.012947 6.057100 6 7 8 9 10 6 H 0.000000 7 H 2.486753 0.000000 8 H 4.312604 4.996794 0.000000 9 H 2.484516 4.312604 2.486753 0.000000 10 C 5.368754 4.614760 2.810670 4.707723 0.000000 11 H 5.897438 5.404728 2.733963 4.896110 1.108630 12 H 5.915026 5.237959 3.054298 5.097460 1.109120 13 C 4.707723 2.810670 4.614760 5.368754 2.680948 14 H 5.097460 3.054299 5.237958 5.915025 3.308385 15 H 4.896110 2.733962 5.404729 5.897439 3.590466 16 C 3.397678 2.158757 3.429221 3.882545 2.456375 17 S 5.945883 4.449896 4.449896 5.945883 1.781336 18 O 6.419361 4.981740 4.981742 6.419362 2.639197 19 O 7.069223 5.426132 5.426132 7.069223 2.647759 11 12 13 14 15 11 H 0.000000 12 H 1.749104 0.000000 13 C 3.590466 3.308385 0.000000 14 H 4.338585 3.623817 1.109120 0.000000 15 H 4.350097 4.338586 1.108630 1.749104 0.000000 16 C 3.297041 3.135062 1.491559 2.163326 2.165632 17 S 2.432920 2.432445 1.781336 2.432445 2.432920 18 O 2.758683 3.515614 2.639197 3.515614 2.758683 19 O 3.307798 2.726985 2.647759 2.726986 3.307798 16 17 18 19 16 C 0.000000 17 S 2.588119 0.000000 18 O 3.348143 1.445550 0.000000 19 O 3.681396 1.446262 2.490469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169340 0.6852059 0.6090878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4928598403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004891667 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 -0.000107746 -0.000009734 -0.000575652 2 6 -0.000094391 0.000024225 -0.000087810 3 6 -0.000075341 0.000007430 0.000361467 4 6 -0.000094390 -0.000024178 -0.000087802 5 6 -0.000107745 0.000010069 -0.000575632 6 1 -0.000000216 0.000003524 -0.000082007 7 1 -0.000007548 0.000002124 -0.000007883 8 1 -0.000007548 -0.000002119 -0.000007880 9 1 -0.000000216 -0.000003475 -0.000082006 10 6 -0.000074692 0.000049462 0.000690288 11 1 -0.000013374 -0.000043338 0.000078700 12 1 -0.000013180 0.000035748 0.000097556 13 6 -0.000074690 -0.000049876 0.000690271 14 1 -0.000013179 -0.000035807 0.000097538 15 1 -0.000013376 0.000043293 0.000078726 16 6 -0.000075342 -0.000007650 0.000361459 17 16 0.000239194 -0.000000025 0.000102688 18 8 0.001235494 0.000000116 -0.000248279 19 8 -0.000701714 0.000000212 -0.000803744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235494 RMS 0.000290457 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014275266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.61087 # 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 -3.138569 -0.697739 -0.085801 2 6 0 -1.931539 -1.409968 -0.150149 3 6 0 -0.729123 0.710367 -0.203192 4 6 0 -1.931603 1.409969 -0.149318 5 6 0 -3.138601 0.697647 -0.085390 6 1 0 -4.080600 -1.242362 -0.032184 7 1 0 -1.937499 -2.498313 -0.149002 8 1 0 -1.937612 2.498313 -0.147530 9 1 0 -4.080656 1.242196 -0.031453 10 6 0 0.622304 1.341280 -0.213149 11 1 0 0.697899 2.169533 0.520037 12 1 0 0.843683 1.821798 -1.188045 13 6 0 0.622365 -1.341125 -0.213941 14 1 0 0.843765 -1.821058 -1.189121 15 1 0 0.697998 -2.169808 0.518755 16 6 0 -0.729091 -0.710280 -0.203611 17 16 0 1.735284 -0.000006 0.154049 18 8 0 2.033047 -0.000417 1.568643 19 8 0 2.830294 0.000298 -0.790823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.793202 2.438122 0.000000 4 C 2.429657 2.819937 1.392230 0.000000 5 C 1.395386 2.429657 2.412390 1.402973 0.000000 6 H 1.089454 2.158812 3.882627 3.415664 2.157273 7 H 2.165325 1.088362 3.429102 3.908287 3.414799 8 H 3.414799 3.908287 2.158772 1.088362 2.165325 9 H 2.157273 3.415664 3.397810 2.158812 1.089454 10 C 4.279951 3.754391 1.491477 2.555628 3.817721 11 H 4.827709 4.491761 2.165321 2.817668 4.153519 12 H 4.839560 4.384449 2.163084 2.991783 4.282306 13 C 3.817721 2.555628 2.456676 3.754391 4.279951 14 H 4.282306 2.991784 3.139131 4.384449 4.839559 15 H 4.153520 2.817668 3.294433 4.491762 4.827710 16 C 2.412390 1.392230 1.420648 2.438122 2.793202 17 S 4.929382 3.940320 2.589508 3.940320 4.929382 18 O 5.474400 4.545220 3.357707 4.545220 5.474401 19 O 6.050756 5.007432 3.676814 5.007431 6.050756 6 7 8 9 10 6 H 0.000000 7 H 2.486753 0.000000 8 H 4.312580 4.996626 0.000000 9 H 2.484557 4.312580 2.486753 0.000000 10 C 5.368916 4.615104 2.810019 4.707512 0.000000 11 H 5.897459 5.402011 2.738552 4.898845 1.108728 12 H 5.913852 5.241941 3.045644 5.091439 1.109202 13 C 4.707512 2.810019 4.615104 5.368916 2.682405 14 H 5.091439 3.045645 5.241940 5.913851 3.316918 15 H 4.898845 2.738551 5.402012 5.897460 3.587360 16 C 3.397810 2.158772 3.429102 3.882627 2.456676 17 S 5.950011 4.452271 4.452271 5.950011 1.781181 18 O 6.440633 4.995500 4.995502 6.440633 2.639153 19 O 7.062591 5.420964 5.420963 7.062591 2.647104 11 12 13 14 15 11 H 0.000000 12 H 1.749204 0.000000 13 C 3.587359 3.316918 0.000000 14 H 4.343651 3.642856 1.109202 0.000000 15 H 4.339341 4.343652 1.108728 1.749204 0.000000 16 C 3.294433 3.139132 1.491477 2.163084 2.165321 17 S 2.432491 2.432106 1.781181 2.432106 2.432491 18 O 2.755155 3.512035 2.639153 3.512034 2.755154 19 O 3.312256 2.724385 2.647104 2.724385 3.312256 16 17 18 19 16 C 0.000000 17 S 2.589508 0.000000 18 O 3.357706 1.445593 0.000000 19 O 3.676814 1.446317 2.490520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179040 0.6843925 0.6082990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4460261657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152519575 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000094117 -0.000009624 -0.000545066 2 6 -0.000085620 0.000023713 -0.000083998 3 6 -0.000070989 0.000007824 0.000341454 4 6 -0.000085618 -0.000023668 -0.000083995 5 6 -0.000094115 0.000009941 -0.000545049 6 1 0.000001194 0.000003499 -0.000077538 7 1 -0.000006832 0.000002083 -0.000007525 8 1 -0.000006832 -0.000002079 -0.000007524 9 1 0.000001193 -0.000003453 -0.000077538 10 6 -0.000069838 0.000046039 0.000657355 11 1 -0.000012736 -0.000042862 0.000073740 12 1 -0.000012584 0.000033012 0.000094580 13 6 -0.000069836 -0.000046432 0.000657336 14 1 -0.000012583 -0.000033069 0.000094563 15 1 -0.000012738 0.000042819 0.000073766 16 6 -0.000070990 -0.000008031 0.000341445 17 16 0.000220558 -0.000000024 0.000097488 18 8 0.001164881 0.000000112 -0.000251296 19 8 -0.000682397 0.000000200 -0.000752199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164881 RMS 0.000275326 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015192634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.85522 # 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 -3.140457 -0.697752 -0.095772 2 6 0 -1.933006 -1.409881 -0.151703 3 6 0 -0.730156 0.710303 -0.196945 4 6 0 -1.933070 1.409883 -0.150872 5 6 0 -3.140489 0.697666 -0.095361 6 1 0 -4.082846 -1.242376 -0.048924 7 1 0 -1.938920 -2.498232 -0.150662 8 1 0 -1.939033 2.498233 -0.149190 9 1 0 -4.082902 1.242220 -0.048192 10 6 0 0.620858 1.341980 -0.201073 11 1 0 0.695301 2.164007 0.539346 12 1 0 0.841786 1.831310 -1.171769 13 6 0 0.620918 -1.341833 -0.201866 14 1 0 0.841869 -1.830580 -1.172850 15 1 0 0.695399 -2.164294 0.538068 16 6 0 -0.730123 -0.710220 -0.197364 17 16 0 1.736485 -0.000006 0.154633 18 8 0 2.049202 -0.000416 1.566042 19 8 0 2.821522 0.000301 -0.801753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.793279 2.438048 0.000000 4 C 2.429598 2.819764 1.392313 0.000000 5 C 1.395418 2.429598 2.412506 1.402924 0.000000 6 H 1.089453 2.158804 3.882705 3.415612 2.157303 7 H 2.165279 1.088368 3.428987 3.908119 3.414761 8 H 3.414761 3.908119 2.158786 1.088368 2.165279 9 H 2.157303 3.415612 3.397936 2.158804 1.089453 10 C 4.280080 3.754650 1.491399 2.555323 3.817596 11 H 4.827637 4.489791 2.165018 2.820184 4.155273 12 H 4.838614 4.386949 2.162855 2.986579 4.278121 13 C 3.817596 2.555323 2.456967 3.754650 4.280080 14 H 4.278121 2.986580 3.143205 4.386949 4.838614 15 H 4.155273 2.820184 3.291771 4.489791 4.827637 16 C 2.412506 1.392313 1.420523 2.438048 2.793279 17 S 4.932962 3.942936 2.590842 3.942937 4.932962 18 O 5.493675 4.560177 3.367205 4.560178 5.493675 19 O 6.044078 5.001670 3.672098 5.001670 6.044077 6 7 8 9 10 6 H 0.000000 7 H 2.486754 0.000000 8 H 4.312556 4.996465 0.000000 9 H 2.484596 4.312556 2.486754 0.000000 10 C 5.369066 4.615434 2.809386 4.707301 0.000000 11 H 5.897473 5.399232 2.743265 4.901644 1.108824 12 H 5.912726 5.245943 3.037007 5.085470 1.109280 13 C 4.707301 2.809386 4.615434 5.369066 2.683813 14 H 5.085470 3.037007 5.245943 5.912726 3.325407 15 H 4.901644 2.743265 5.399232 5.897474 3.584110 16 C 3.397936 2.158786 3.428987 3.882705 2.456967 17 S 5.953950 4.454541 4.454541 5.953950 1.781033 18 O 6.461624 5.009119 5.009120 6.461624 2.639108 19 O 7.055585 5.415569 5.415569 7.055585 2.646477 11 12 13 14 15 11 H 0.000000 12 H 1.749302 0.000000 13 C 3.584110 3.325407 0.000000 14 H 4.348542 3.661890 1.109280 0.000000 15 H 4.328301 4.348542 1.108824 1.749302 0.000000 16 C 3.291771 3.143206 1.491399 2.162855 2.165019 17 S 2.432081 2.431779 1.781033 2.431779 2.432081 18 O 2.751705 3.508373 2.639108 3.508373 2.751704 19 O 3.316773 2.721922 2.646477 2.721922 3.316773 16 17 18 19 16 C 0.000000 17 S 2.590842 0.000000 18 O 3.367205 1.445637 0.000000 19 O 3.672099 1.446367 2.490568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188189 0.6836164 0.6075463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4013073602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292389819 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000081404 -0.000009509 -0.000515128 2 6 -0.000077327 0.000023223 -0.000080153 3 6 -0.000066781 0.000008210 0.000321982 4 6 -0.000077326 -0.000023179 -0.000080155 5 6 -0.000081403 0.000009809 -0.000515114 6 1 0.000002499 0.000003475 -0.000073172 7 1 -0.000006157 0.000002044 -0.000007165 8 1 -0.000006157 -0.000002040 -0.000007165 9 1 0.000002499 -0.000003431 -0.000073173 10 6 -0.000065106 0.000042733 0.000624715 11 1 -0.000012100 -0.000042328 0.000068819 12 1 -0.000012017 0.000030297 0.000091574 13 6 -0.000065105 -0.000043106 0.000624696 14 1 -0.000012016 -0.000030352 0.000091558 15 1 -0.000012103 0.000042288 0.000068845 16 6 -0.000066781 -0.000008405 0.000321974 17 16 0.000203019 -0.000000022 0.000092362 18 8 0.001095855 0.000000108 -0.000253238 19 8 -0.000662088 0.000000187 -0.000702062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095855 RMS 0.000260509 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016193434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.09957 # 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 -3.142211 -0.697765 -0.105729 2 6 0 -1.934399 -1.409797 -0.153269 3 6 0 -0.731170 0.710241 -0.190719 4 6 0 -1.934463 1.409800 -0.152438 5 6 0 -3.142242 0.697685 -0.105317 6 1 0 -4.084908 -1.242390 -0.065624 7 1 0 -1.940267 -2.498154 -0.152332 8 1 0 -1.940381 2.498156 -0.150859 9 1 0 -4.084965 1.242243 -0.064892 10 6 0 0.619420 1.342655 -0.188951 11 1 0 0.692702 2.158340 0.558701 12 1 0 0.839925 1.840815 -1.155328 13 6 0 0.619481 -1.342516 -0.189744 14 1 0 0.840009 -1.840094 -1.156415 15 1 0 0.692801 -2.158638 0.557427 16 6 0 -0.731138 -0.710162 -0.191138 17 16 0 1.737626 -0.000006 0.155215 18 8 0 2.065279 -0.000415 1.563277 19 8 0 2.812555 0.000304 -0.812588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402875 0.000000 3 C 2.793353 2.437976 0.000000 4 C 2.429540 2.819598 1.392394 0.000000 5 C 1.395450 2.429540 2.412617 1.402875 0.000000 6 H 1.089451 2.158796 3.882780 3.415562 2.157333 7 H 2.165235 1.088373 3.428876 3.907959 3.414724 8 H 3.414724 3.907959 2.158800 1.088373 2.165235 9 H 2.157333 3.415562 3.398058 2.158796 1.089451 10 C 4.280199 3.754898 1.491323 2.555026 3.817471 11 H 4.827562 4.487780 2.164725 2.822770 4.157070 12 H 4.837712 4.389473 2.162639 2.981408 4.273983 13 C 3.817471 2.555026 2.457248 3.754898 4.280199 14 H 4.273983 2.981408 3.147281 4.389473 4.837711 15 H 4.157071 2.822770 3.289055 4.487780 4.827563 16 C 2.412617 1.392394 1.420403 2.437976 2.793353 17 S 4.936372 3.945433 2.592118 3.945433 4.936372 18 O 5.512697 4.574966 3.376635 4.574967 5.512697 19 O 6.037067 4.995664 3.667249 4.995663 6.037067 6 7 8 9 10 6 H 0.000000 7 H 2.486755 0.000000 8 H 4.312534 4.996311 0.000000 9 H 2.484633 4.312534 2.486755 0.000000 10 C 5.369206 4.615751 2.808774 4.707091 0.000000 11 H 5.897483 5.396391 2.748104 4.904509 1.108916 12 H 5.911649 5.249964 3.028392 5.079555 1.109355 13 C 4.707091 2.808774 4.615751 5.369206 2.685171 14 H 5.079555 3.028392 5.249964 5.911649 3.333847 15 H 4.904509 2.748104 5.396391 5.897484 3.580715 16 C 3.398058 2.158800 3.428876 3.882780 2.457248 17 S 5.957701 4.456706 4.456706 5.957701 1.780892 18 O 6.482332 5.022591 5.022592 6.482333 2.639063 19 O 7.048208 5.409949 5.409949 7.048208 2.645878 11 12 13 14 15 11 H 0.000000 12 H 1.749398 0.000000 13 C 3.580715 3.333848 0.000000 14 H 4.353251 3.680909 1.109355 0.000000 15 H 4.316978 4.353251 1.108916 1.749398 0.000000 16 C 3.289055 3.147282 1.491323 2.162639 2.164725 17 S 2.431692 2.431463 1.780892 2.431463 2.431692 18 O 2.748338 3.504630 2.639063 3.504630 2.748338 19 O 3.321344 2.719599 2.645878 2.719599 3.321344 16 17 18 19 16 C 0.000000 17 S 2.592118 0.000000 18 O 3.376635 1.445682 0.000000 19 O 3.667249 1.446414 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196802 0.6828777 0.6068298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3587025718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424649864 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000069576 -0.000009393 -0.000485818 2 6 -0.000069510 0.000022754 -0.000076281 3 6 -0.000062716 0.000008586 0.000303030 4 6 -0.000069509 -0.000022712 -0.000076286 5 6 -0.000069576 0.000009677 -0.000485806 6 1 0.000003706 0.000003451 -0.000068906 7 1 -0.000005523 0.000002006 -0.000006805 8 1 -0.000005523 -0.000002003 -0.000006805 9 1 0.000003706 -0.000003410 -0.000068908 10 6 -0.000060493 0.000039550 0.000592367 11 1 -0.000011469 -0.000041736 0.000063940 12 1 -0.000011479 0.000027605 0.000088540 13 6 -0.000060492 -0.000039904 0.000592350 14 1 -0.000011477 -0.000027658 0.000088525 15 1 -0.000011471 0.000041699 0.000063965 16 6 -0.000062716 -0.000008769 0.000303022 17 16 0.000186543 -0.000000021 0.000087310 18 8 0.001028396 0.000000104 -0.000254123 19 8 -0.000640820 0.000000174 -0.000653310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028396 RMS 0.000245996 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017289757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.34392 # 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 -3.143831 -0.697777 -0.115671 2 6 0 -1.935718 -1.409718 -0.154846 3 6 0 -0.732165 0.710182 -0.184515 4 6 0 -1.935782 1.409721 -0.154015 5 6 0 -3.143862 0.697703 -0.115259 6 1 0 -4.086789 -1.242403 -0.082287 7 1 0 -1.941542 -2.498080 -0.154011 8 1 0 -1.941655 2.498083 -0.152538 9 1 0 -4.086845 1.242266 -0.081554 10 6 0 0.617992 1.343304 -0.176784 11 1 0 0.690105 2.152530 0.578097 12 1 0 0.838099 1.850306 -1.138724 13 6 0 0.618053 -1.343172 -0.177577 14 1 0 0.838183 -1.849596 -1.139816 15 1 0 0.690203 -2.152840 0.576826 16 6 0 -0.732133 -0.710106 -0.184934 17 16 0 1.738709 -0.000007 0.155795 18 8 0 2.081277 -0.000414 1.560350 19 8 0 2.803395 0.000307 -0.823326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.793424 2.437908 0.000000 4 C 2.429486 2.819439 1.392472 0.000000 5 C 1.395481 2.429486 2.412724 1.402829 0.000000 6 H 1.089450 2.158787 3.882852 3.415514 2.157361 7 H 2.165192 1.088378 3.428770 3.907805 3.414690 8 H 3.414690 3.907805 2.158814 1.088378 2.165192 9 H 2.157361 3.415514 3.398175 2.158787 1.089450 10 C 4.280310 3.755136 1.491250 2.554739 3.817346 11 H 4.827487 4.485729 2.164440 2.825427 4.158915 12 H 4.836852 4.392019 2.162436 2.976270 4.269893 13 C 3.817346 2.554739 2.457518 3.755136 4.280310 14 H 4.269893 2.976270 3.151357 4.392019 4.836851 15 H 4.158915 2.825427 3.286285 4.485730 4.827487 16 C 2.412724 1.392472 1.420288 2.437908 2.793424 17 S 4.939612 3.947809 2.593337 3.947809 4.939612 18 O 5.531465 4.589584 3.385994 4.589585 5.531465 19 O 6.029726 4.989412 3.662266 4.989412 6.029726 6 7 8 9 10 6 H 0.000000 7 H 2.486756 0.000000 8 H 4.312512 4.996163 0.000000 9 H 2.484669 4.312512 2.486756 0.000000 10 C 5.369336 4.616055 2.808183 4.706885 0.000000 11 H 5.897490 5.393489 2.753070 4.907441 1.109006 12 H 5.910620 5.254001 3.019803 5.073696 1.109426 13 C 4.706885 2.808183 4.616055 5.369336 2.686476 14 H 5.073696 3.019803 5.254001 5.910620 3.342233 15 H 4.907441 2.753070 5.393490 5.897491 3.577173 16 C 3.398175 2.158814 3.428770 3.882852 2.457518 17 S 5.961262 4.458766 4.458766 5.961263 1.780758 18 O 6.502755 5.035915 5.035916 6.502755 2.639018 19 O 7.040462 5.404105 5.404104 7.040462 2.645307 11 12 13 14 15 11 H 0.000000 12 H 1.749491 0.000000 13 C 3.577173 3.342233 0.000000 14 H 4.357771 3.699902 1.109426 0.000000 15 H 4.305371 4.357771 1.109006 1.749491 0.000000 16 C 3.286284 3.151358 1.491250 2.162436 2.164440 17 S 2.431322 2.431159 1.780758 2.431159 2.431322 18 O 2.745059 3.500808 2.639018 3.500808 2.745058 19 O 3.325966 2.717419 2.645307 2.717419 3.325966 16 17 18 19 16 C 0.000000 17 S 2.593337 0.000000 18 O 3.385994 1.445728 0.000000 19 O 3.662266 1.446456 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204893 0.6821762 0.6061493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3182109015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549441883 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058618 -0.000009258 -0.000457108 2 6 -0.000062136 0.000022309 -0.000072384 3 6 -0.000058805 0.000008973 0.000284576 4 6 -0.000062136 -0.000022269 -0.000072397 5 6 -0.000058618 0.000009525 -0.000457105 6 1 0.000004817 0.000003429 -0.000064737 7 1 -0.000004928 0.000001971 -0.000006444 8 1 -0.000004928 -0.000001967 -0.000006447 9 1 0.000004817 -0.000003390 -0.000064741 10 6 -0.000055994 0.000036489 0.000560313 11 1 -0.000010843 -0.000041086 0.000059104 12 1 -0.000010966 0.000024942 0.000085478 13 6 -0.000055993 -0.000036823 0.000560293 14 1 -0.000010966 -0.000024991 0.000085463 15 1 -0.000010844 0.000041050 0.000059127 16 6 -0.000058805 -0.000009145 0.000284565 17 16 0.000171096 -0.000000020 0.000082333 18 8 0.000962476 0.000000097 -0.000253978 19 8 -0.000618627 0.000000165 -0.000605911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962476 RMS 0.000231776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018502981 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.58827 # 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 -3.145317 -0.697789 -0.125598 2 6 0 -1.936963 -1.409641 -0.156433 3 6 0 -0.733141 0.710125 -0.178330 4 6 0 -1.937027 1.409646 -0.155602 5 6 0 -3.145349 0.697721 -0.125187 6 1 0 -4.088487 -1.242414 -0.098912 7 1 0 -1.942743 -2.498009 -0.155698 8 1 0 -1.942856 2.498012 -0.154225 9 1 0 -4.088544 1.242287 -0.098180 10 6 0 0.616573 1.343925 -0.164574 11 1 0 0.687510 2.146580 0.597528 12 1 0 0.836306 1.859780 -1.121960 13 6 0 0.616634 -1.343800 -0.165368 14 1 0 0.836390 -1.859079 -1.123058 15 1 0 0.687608 -2.146901 0.596260 16 6 0 -0.733109 -0.710053 -0.178749 17 16 0 1.739732 -0.000007 0.156372 18 8 0 2.097191 -0.000412 1.557260 19 8 0 2.794044 0.000310 -0.833967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.793492 2.437843 0.000000 4 C 2.429433 2.819287 1.392548 0.000000 5 C 1.395510 2.429433 2.412825 1.402784 0.000000 6 H 1.089449 2.158779 3.882920 3.415467 2.157389 7 H 2.165152 1.088383 3.428669 3.907659 3.414657 8 H 3.414657 3.907659 2.158827 1.088383 2.165152 9 H 2.157389 3.415467 3.398286 2.158779 1.089449 10 C 4.280413 3.755362 1.491181 2.554462 3.817223 11 H 4.827412 4.483640 2.164164 2.828157 4.160807 12 H 4.836034 4.394586 2.162246 2.971169 4.265854 13 C 3.817223 2.554462 2.457777 3.755362 4.280413 14 H 4.265854 2.971170 3.155431 4.394585 4.836033 15 H 4.160807 2.828157 3.283461 4.483640 4.827413 16 C 2.412825 1.392548 1.420178 2.437843 2.793492 17 S 4.942683 3.950064 2.594497 3.950064 4.942683 18 O 5.549976 4.604028 3.395278 4.604028 5.549976 19 O 6.022055 4.982916 3.657148 4.982915 6.022055 6 7 8 9 10 6 H 0.000000 7 H 2.486757 0.000000 8 H 4.312492 4.996022 0.000000 9 H 2.484702 4.312492 2.486757 0.000000 10 C 5.369456 4.616345 2.807615 4.706683 0.000000 11 H 5.897496 5.390527 2.758163 4.910442 1.109092 12 H 5.909639 5.258051 3.011245 5.067896 1.109494 13 C 4.706683 2.807615 4.616345 5.369456 2.687726 14 H 5.067896 3.011245 5.258050 5.909638 3.350559 15 H 4.910442 2.758162 5.390528 5.897497 3.573484 16 C 3.398286 2.158827 3.428669 3.882920 2.457777 17 S 5.964637 4.460720 4.460720 5.964637 1.780631 18 O 6.522889 5.049087 5.049087 6.522890 2.638974 19 O 7.032347 5.398036 5.398036 7.032347 2.644763 11 12 13 14 15 11 H 0.000000 12 H 1.749581 0.000000 13 C 3.573483 3.350560 0.000000 14 H 4.362096 3.718859 1.109494 0.000000 15 H 4.293481 4.362096 1.109092 1.749581 0.000000 16 C 3.283460 3.155432 1.491181 2.162246 2.164164 17 S 2.430972 2.430868 1.780631 2.430868 2.430972 18 O 2.741872 3.496908 2.638974 3.496908 2.741872 19 O 3.330636 2.715384 2.644763 2.715384 3.330636 16 17 18 19 16 C 0.000000 17 S 2.594497 0.000000 18 O 3.395278 1.445774 0.000000 19 O 3.657148 1.446494 2.490697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212475 0.6815118 0.6055047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2798316746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666902496 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000048461 -0.000009175 -0.000428999 2 6 -0.000055273 0.000021887 -0.000068476 3 6 -0.000055014 0.000009296 0.000266591 4 6 -0.000055271 -0.000021849 -0.000068479 5 6 -0.000048462 0.000009425 -0.000428978 6 1 0.000005836 0.000003407 -0.000060665 7 1 -0.000004373 0.000001937 -0.000006088 8 1 -0.000004372 -0.000001933 -0.000006083 9 1 0.000005836 -0.000003371 -0.000060661 10 6 -0.000051620 0.000033574 0.000528540 11 1 -0.000010219 -0.000040373 0.000054313 12 1 -0.000010479 0.000022300 0.000082381 13 6 -0.000051618 -0.000033888 0.000528523 14 1 -0.000010477 -0.000022354 0.000082370 15 1 -0.000010222 0.000040343 0.000054341 16 6 -0.000055013 -0.000009455 0.000266588 17 16 0.000156650 -0.000000020 0.000077443 18 8 0.000898071 0.000000102 -0.000252793 19 8 -0.000595519 0.000000147 -0.000559868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898071 RMS 0.000217838 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019832435 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.83263 # 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 -3.146670 -0.697801 -0.135511 2 6 0 -1.938134 -1.409569 -0.158030 3 6 0 -0.734097 0.710070 -0.172164 4 6 0 -1.938198 1.409574 -0.157198 5 6 0 -3.146702 0.697738 -0.135100 6 1 0 -4.090005 -1.242425 -0.115501 7 1 0 -1.943870 -2.497942 -0.157393 8 1 0 -1.943983 2.497946 -0.155919 9 1 0 -4.090061 1.242308 -0.114768 10 6 0 0.615165 1.344518 -0.152324 11 1 0 0.684919 2.140488 0.616985 12 1 0 0.834546 1.869230 -1.105040 13 6 0 0.615226 -1.344400 -0.153117 14 1 0 0.834630 -1.868539 -1.106143 15 1 0 0.685016 -2.140821 0.615722 16 6 0 -0.734064 -0.710002 -0.172583 17 16 0 1.740697 -0.000007 0.156947 18 8 0 2.113019 -0.000411 1.554006 19 8 0 2.784504 0.000312 -0.844507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402740 0.000000 3 C 2.793556 2.437781 0.000000 4 C 2.429384 2.819143 1.392620 0.000000 5 C 1.395539 2.429384 2.412921 1.402740 0.000000 6 H 1.089448 2.158771 3.882985 3.415423 2.157415 7 H 2.165113 1.088388 3.428573 3.907520 3.414626 8 H 3.414626 3.907520 2.158839 1.088388 2.165113 9 H 2.157415 3.415423 3.398392 2.158771 1.089448 10 C 4.280509 3.755578 1.491115 2.554196 3.817101 11 H 4.827340 4.481513 2.163898 2.830961 4.162749 12 H 4.835257 4.397169 2.162070 2.966108 4.261867 13 C 3.817101 2.554196 2.458024 3.755578 4.280509 14 H 4.261867 2.966108 3.159501 4.397169 4.835257 15 H 4.162749 2.830961 3.280583 4.481513 4.827340 16 C 2.412921 1.392620 1.420072 2.437781 2.793556 17 S 4.945585 3.952198 2.595598 3.952198 4.945585 18 O 5.568227 4.618294 3.404485 4.618294 5.568227 19 O 6.014055 4.976176 3.651897 4.976176 6.014055 6 7 8 9 10 6 H 0.000000 7 H 2.486759 0.000000 8 H 4.312473 4.995888 0.000000 9 H 2.484733 4.312473 2.486759 0.000000 10 C 5.369567 4.616620 2.807071 4.706486 0.000000 11 H 5.897503 5.387506 2.763383 4.913515 1.109175 12 H 5.908704 5.262111 3.002722 5.062156 1.109557 13 C 4.706486 2.807071 4.616620 5.369567 2.688919 14 H 5.062156 3.002722 5.262111 5.908704 3.358820 15 H 4.913515 2.763383 5.387506 5.897503 3.569644 16 C 3.398392 2.158839 3.428573 3.882985 2.458024 17 S 5.967823 4.462569 4.462569 5.967823 1.780511 18 O 6.542734 5.062104 5.062104 6.542734 2.638933 19 O 7.023868 5.391745 5.391745 7.023867 2.644246 11 12 13 14 15 11 H 0.000000 12 H 1.749668 0.000000 13 C 3.569644 3.358820 0.000000 14 H 4.366220 3.737769 1.109557 0.000000 15 H 4.281309 4.366220 1.109175 1.749668 0.000000 16 C 3.280583 3.159501 1.491115 2.162070 2.163898 17 S 2.430642 2.430589 1.780511 2.430589 2.430642 18 O 2.738782 3.492932 2.638932 3.492932 2.738782 19 O 3.335351 2.713497 2.644247 2.713497 3.335351 16 17 18 19 16 C 0.000000 17 S 2.595598 0.000000 18 O 3.404485 1.445821 0.000000 19 O 3.651897 1.446528 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219562 0.6808845 0.6048960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2435629772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100777162547 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000039115 -0.000009080 -0.000401426 2 6 -0.000048846 0.000021483 -0.000064545 3 6 -0.000051370 0.000009610 0.000249066 4 6 -0.000048847 -0.000021448 -0.000064559 5 6 -0.000039114 0.000009315 -0.000401431 6 1 0.000006766 0.000003388 -0.000056672 7 1 -0.000003853 0.000001905 -0.000005725 8 1 -0.000003853 -0.000001902 -0.000005731 9 1 0.000006765 -0.000003353 -0.000056680 10 6 -0.000047357 0.000030793 0.000497053 11 1 -0.000009602 -0.000039607 0.000049578 12 1 -0.000010013 0.000019700 0.000079257 13 6 -0.000047356 -0.000031091 0.000497037 14 1 -0.000010014 -0.000019740 0.000079245 15 1 -0.000009602 0.000039574 0.000049595 16 6 -0.000051371 -0.000009763 0.000249049 17 16 0.000143166 -0.000000017 0.000072625 18 8 0.000835147 0.000000091 -0.000250607 19 8 -0.000571531 0.000000139 -0.000515129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835147 RMS 0.000204169 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021308144 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.07698 # 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 -3.147890 -0.697812 -0.145410 2 6 0 -1.939229 -1.409500 -0.159634 3 6 0 -0.735032 0.710019 -0.166015 4 6 0 -1.939293 1.409506 -0.158803 5 6 0 -3.147922 0.697755 -0.144998 6 1 0 -4.091342 -1.242435 -0.132055 7 1 0 -1.944923 -2.497878 -0.159094 8 1 0 -1.945036 2.497883 -0.157621 9 1 0 -4.091398 1.242328 -0.131322 10 6 0 0.613766 1.345082 -0.140034 11 1 0 0.682334 2.134255 0.636464 12 1 0 0.832817 1.878651 -1.087964 13 6 0 0.613827 -1.344971 -0.140828 14 1 0 0.832902 -1.877970 -1.089073 15 1 0 0.682431 -2.134600 0.635204 16 6 0 -0.735000 -0.709954 -0.166434 17 16 0 1.741603 -0.000007 0.157519 18 8 0 2.128759 -0.000410 1.550590 19 8 0 2.774775 0.000315 -0.854945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.793617 2.437723 0.000000 4 C 2.429337 2.819007 1.392688 0.000000 5 C 1.395567 2.429337 2.413013 1.402699 0.000000 6 H 1.089447 2.158763 3.883046 3.415380 2.157440 7 H 2.165076 1.088392 3.428481 3.907388 3.414597 8 H 3.414597 3.907388 2.158851 1.088392 2.165076 9 H 2.157440 3.415380 3.398492 2.158763 1.089447 10 C 4.280597 3.755782 1.491053 2.553941 3.816983 11 H 4.827271 4.479349 2.163643 2.833838 4.164742 12 H 4.834522 4.399770 2.161907 2.961087 4.257932 13 C 3.816983 2.553941 2.458259 3.755782 4.280597 14 H 4.257932 2.961087 3.163564 4.399770 4.834522 15 H 4.164742 2.833838 3.277653 4.479350 4.827272 16 C 2.413013 1.392688 1.419972 2.437723 2.793617 17 S 4.948317 3.954211 2.596638 3.954211 4.948317 18 O 5.586216 4.632379 3.413611 4.632379 5.586216 19 O 6.005730 4.969193 3.646512 4.969192 6.005730 6 7 8 9 10 6 H 0.000000 7 H 2.486761 0.000000 8 H 4.312454 4.995761 0.000000 9 H 2.484763 4.312454 2.486761 0.000000 10 C 5.369670 4.616881 2.806551 4.706295 0.000000 11 H 5.897511 5.384426 2.768731 4.916660 1.109254 12 H 5.907816 5.266179 2.994237 5.056478 1.109617 13 C 4.706295 2.806551 4.616881 5.369670 2.690053 14 H 5.056478 2.994238 5.266178 5.907815 3.367011 15 H 4.916660 2.768730 5.384427 5.897512 3.565655 16 C 3.398492 2.158851 3.428481 3.883046 2.458259 17 S 5.970823 4.464311 4.464311 5.970823 1.780398 18 O 6.562284 5.074963 5.074963 6.562285 2.638893 19 O 7.015024 5.385232 5.385232 7.015024 2.643757 11 12 13 14 15 11 H 0.000000 12 H 1.749752 0.000000 13 C 3.565655 3.367011 0.000000 14 H 4.370137 3.756621 1.109617 0.000000 15 H 4.268855 4.370138 1.109254 1.749752 0.000000 16 C 3.277652 3.163565 1.491053 2.161907 2.163643 17 S 2.430332 2.430324 1.780398 2.430324 2.430332 18 O 2.735793 3.488882 2.638893 3.488882 2.735793 19 O 3.340106 2.711760 2.643757 2.711760 3.340106 16 17 18 19 16 C 0.000000 17 S 2.596638 0.000000 18 O 3.413611 1.445869 0.000000 19 O 3.646512 1.446557 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226167 0.6802940 0.6043230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2094035926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880346911 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000030558 -0.000008971 -0.000374422 2 6 -0.000042837 0.000021108 -0.000060614 3 6 -0.000047884 0.000009939 0.000231947 4 6 -0.000042835 -0.000021073 -0.000060612 5 6 -0.000030559 0.000009190 -0.000374393 6 1 0.000007610 0.000003366 -0.000052777 7 1 -0.000003371 0.000001875 -0.000005372 8 1 -0.000003371 -0.000001872 -0.000005367 9 1 0.000007611 -0.000003336 -0.000052771 10 6 -0.000043204 0.000028146 0.000465837 11 1 -0.000008988 -0.000038775 0.000044879 12 1 -0.000009572 0.000017120 0.000076102 13 6 -0.000043203 -0.000028422 0.000465822 14 1 -0.000009569 -0.000017175 0.000076094 15 1 -0.000008993 0.000038752 0.000044911 16 6 -0.000047882 -0.000010075 0.000231950 17 16 0.000130628 -0.000000020 0.000067887 18 8 0.000773672 0.000000097 -0.000247436 19 8 -0.000546697 0.000000125 -0.000471665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773672 RMS 0.000190759 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022958662 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.32133 # 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 -3.148978 -0.697822 -0.155294 2 6 0 -1.940250 -1.409435 -0.161247 3 6 0 -0.735947 0.709970 -0.159883 4 6 0 -1.940313 1.409442 -0.160415 5 6 0 -3.149010 0.697771 -0.154882 6 1 0 -4.092500 -1.242444 -0.148575 7 1 0 -1.945902 -2.497817 -0.160802 8 1 0 -1.946015 2.497824 -0.159327 9 1 0 -4.092556 1.242346 -0.147841 10 6 0 0.612379 1.345615 -0.127708 11 1 0 0.679756 2.127883 0.655957 12 1 0 0.831119 1.888038 -1.070737 13 6 0 0.612439 -1.345512 -0.128502 14 1 0 0.831205 -1.887368 -1.071851 15 1 0 0.679852 -2.128239 0.654702 16 6 0 -0.735915 -0.709908 -0.160302 17 16 0 1.742450 -0.000007 0.158088 18 8 0 2.144407 -0.000408 1.547010 19 8 0 2.764859 0.000318 -0.865279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402659 0.000000 3 C 2.793675 2.437668 0.000000 4 C 2.429292 2.818878 1.392753 0.000000 5 C 1.395593 2.429292 2.413099 1.402659 0.000000 6 H 1.089446 2.158756 3.883104 3.415340 2.157463 7 H 2.165041 1.088397 3.428395 3.907264 3.414570 8 H 3.414570 3.907264 2.158863 1.088397 2.165041 9 H 2.157463 3.415340 3.398587 2.158756 1.089446 10 C 4.280678 3.755974 1.490994 2.553699 3.816868 11 H 4.827208 4.477150 2.163397 2.836791 4.166788 12 H 4.833827 4.402384 2.161757 2.956109 4.254051 13 C 3.816868 2.553699 2.458482 3.755974 4.280678 14 H 4.254051 2.956109 3.167619 4.402384 4.833827 15 H 4.166788 2.836791 3.274669 4.477149 4.827208 16 C 2.413099 1.392753 1.419878 2.437668 2.793675 17 S 4.950881 3.956101 2.597618 3.956101 4.950881 18 O 5.603940 4.646280 3.422654 4.646280 5.603940 19 O 5.997078 4.961967 3.640993 4.961967 5.997078 6 7 8 9 10 6 H 0.000000 7 H 2.486763 0.000000 8 H 4.312437 4.995641 0.000000 9 H 2.484791 4.312437 2.486763 0.000000 10 C 5.369764 4.617128 2.806058 4.706111 0.000000 11 H 5.897525 5.381289 2.774206 4.919880 1.109330 12 H 5.906973 5.270252 2.985797 5.050865 1.109672 13 C 4.706111 2.806058 4.617128 5.369764 2.691127 14 H 5.050864 2.985797 5.270252 5.906973 3.375125 15 H 4.919880 2.774206 5.381289 5.897524 3.561514 16 C 3.398587 2.158863 3.428395 3.883104 2.458482 17 S 5.973636 4.465947 4.465947 5.973636 1.780292 18 O 6.581540 5.087662 5.087662 6.581540 2.638858 19 O 7.005819 5.378498 5.378498 7.005819 2.643295 11 12 13 14 15 11 H 0.000000 12 H 1.749832 0.000000 13 C 3.561514 3.375125 0.000000 14 H 4.373842 3.775406 1.109672 0.000000 15 H 4.256121 4.373842 1.109330 1.749832 0.000000 16 C 3.274670 3.167619 1.490994 2.161757 2.163397 17 S 2.430043 2.430071 1.780292 2.430071 2.430043 18 O 2.732910 3.484760 2.638858 3.484760 2.732910 19 O 3.344899 2.710175 2.643295 2.710175 3.344899 16 17 18 19 16 C 0.000000 17 S 2.597618 0.000000 18 O 3.422654 1.445916 0.000000 19 O 3.640993 1.446583 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232303 0.6797403 0.6037856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1773532842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976574256 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000022712 -0.000008937 -0.000347886 2 6 -0.000037340 0.000020753 -0.000056664 3 6 -0.000044498 0.000010175 0.000215250 4 6 -0.000037343 -0.000020722 -0.000056678 5 6 -0.000022711 0.000009142 -0.000347903 6 1 0.000008373 0.000003350 -0.000048947 7 1 -0.000002924 0.000001847 -0.000005011 8 1 -0.000002925 -0.000001844 -0.000005017 9 1 0.000008371 -0.000003319 -0.000048956 10 6 -0.000039161 0.000025650 0.000434888 11 1 -0.000008384 -0.000037890 0.000040248 12 1 -0.000009147 0.000014593 0.000072916 13 6 -0.000039160 -0.000025912 0.000434872 14 1 -0.000009148 -0.000014626 0.000072908 15 1 -0.000008385 0.000037864 0.000040262 16 6 -0.000044499 -0.000010307 0.000215230 17 16 0.000118966 -0.000000011 0.000063265 18 8 0.000713611 0.000000082 -0.000243289 19 8 -0.000520984 0.000000114 -0.000429488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713611 RMS 0.000177595 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 13 Maximum DWI gradient std dev = 0.024812822 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.56568 # 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 -3.149933 -0.697832 -0.165163 2 6 0 -1.941194 -1.409375 -0.162865 3 6 0 -0.736840 0.709923 -0.153767 4 6 0 -1.941258 1.409382 -0.162034 5 6 0 -3.149965 0.697786 -0.164752 6 1 0 -4.093478 -1.242452 -0.165060 7 1 0 -1.946807 -2.497761 -0.162513 8 1 0 -1.946920 2.497768 -0.161039 9 1 0 -4.093534 1.242364 -0.164328 10 6 0 0.611001 1.346118 -0.115348 11 1 0 0.677185 2.121371 0.675460 12 1 0 0.829451 1.897386 -1.053361 13 6 0 0.611062 -1.346022 -0.116142 14 1 0 0.829537 -1.896726 -1.054481 15 1 0 0.677282 -2.121739 0.674207 16 6 0 -0.736808 -0.709866 -0.154186 17 16 0 1.743238 -0.000007 0.158654 18 8 0 2.159961 -0.000407 1.543267 19 8 0 2.754758 0.000321 -0.875507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.793729 2.437616 0.000000 4 C 2.429250 2.818757 1.392815 0.000000 5 C 1.395618 2.429250 2.413180 1.402622 0.000000 6 H 1.089445 2.158749 3.883158 3.415302 2.157486 7 H 2.165009 1.088401 3.428313 3.907147 3.414544 8 H 3.414544 3.907147 2.158873 1.088401 2.165009 9 H 2.157486 3.415302 3.398676 2.158749 1.089445 10 C 4.280752 3.756154 1.490938 2.553470 3.816758 11 H 4.827151 4.474915 2.163162 2.839818 4.168888 12 H 4.833172 4.405011 2.161622 2.951176 4.250226 13 C 3.816758 2.553470 2.458692 3.756154 4.280752 14 H 4.250226 2.951177 3.171663 4.405011 4.833172 15 H 4.168888 2.839818 3.271635 4.474915 4.827151 16 C 2.413180 1.392815 1.419789 2.437616 2.793729 17 S 4.953275 3.957869 2.598537 3.957869 4.953275 18 O 5.621397 4.659994 3.431610 4.659994 5.621397 19 O 5.988104 4.954500 3.635341 4.954500 5.988104 6 7 8 9 10 6 H 0.000000 7 H 2.486765 0.000000 8 H 4.312421 4.995529 0.000000 9 H 2.484817 4.312421 2.486765 0.000000 10 C 5.369850 4.617359 2.805592 4.705935 0.000000 11 H 5.897543 5.378095 2.779809 4.923176 1.109403 12 H 5.906175 5.274328 2.977404 5.045317 1.109724 13 C 4.705935 2.805592 4.617359 5.369850 2.692139 14 H 5.045317 2.977405 5.274328 5.906175 3.383159 15 H 4.923176 2.779808 5.378096 5.897543 3.557220 16 C 3.398676 2.158873 3.428313 3.883158 2.458692 17 S 5.976263 4.467477 4.467477 5.976263 1.780193 18 O 6.600497 5.100196 5.100197 6.600497 2.638826 19 O 6.996254 5.371544 5.371544 6.996254 2.642859 11 12 13 14 15 11 H 0.000000 12 H 1.749908 0.000000 13 C 3.557220 3.383159 0.000000 14 H 4.377329 3.794112 1.109724 0.000000 15 H 4.243110 4.377329 1.109403 1.749908 0.000000 16 C 3.271634 3.171663 1.490938 2.161621 2.163162 17 S 2.429774 2.429833 1.780193 2.429833 2.429774 18 O 2.730137 3.480567 2.638826 3.480567 2.730138 19 O 3.349725 2.708744 2.642859 2.708744 3.349725 16 17 18 19 16 C 0.000000 17 S 2.598537 0.000000 18 O 3.431610 1.445964 0.000000 19 O 3.635341 1.446604 2.490834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237980 0.6792234 0.6032839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1474084778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065956844 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000015616 -0.000008880 -0.000321878 2 6 -0.000032238 0.000020423 -0.000052724 3 6 -0.000041277 0.000010431 0.000198899 4 6 -0.000032235 -0.000020391 -0.000052731 5 6 -0.000015615 0.000009069 -0.000321852 6 1 0.000009055 0.000003331 -0.000045210 7 1 -0.000002512 0.000001820 -0.000004664 8 1 -0.000002512 -0.000001818 -0.000004657 9 1 0.000009056 -0.000003305 -0.000045204 10 6 -0.000035212 0.000023292 0.000404194 11 1 -0.000007784 -0.000036942 0.000035652 12 1 -0.000008747 0.000012085 0.000069699 13 6 -0.000035208 -0.000023530 0.000404177 14 1 -0.000008744 -0.000012136 0.000069692 15 1 -0.000007788 0.000036923 0.000035683 16 6 -0.000041274 -0.000010546 0.000198916 17 16 0.000108231 -0.000000023 0.000058739 18 8 0.000654910 0.000000094 -0.000238244 19 8 -0.000494489 0.000000104 -0.000388487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654910 RMS 0.000164666 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026925865 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.81004 # 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 -3.150755 -0.697841 -0.175019 2 6 0 -1.942062 -1.409318 -0.164489 3 6 0 -0.737713 0.709880 -0.147665 4 6 0 -1.942126 1.409326 -0.163657 5 6 0 -3.150787 0.697801 -0.174607 6 1 0 -4.094278 -1.242460 -0.181514 7 1 0 -1.947637 -2.497708 -0.164229 8 1 0 -1.947751 2.497716 -0.162755 9 1 0 -4.094335 1.242381 -0.180780 10 6 0 0.609635 1.346588 -0.102955 11 1 0 0.674626 2.114721 0.694964 12 1 0 0.827812 1.906690 -1.035841 13 6 0 0.609696 -1.346499 -0.103750 14 1 0 0.827899 -1.906041 -1.036966 15 1 0 0.674721 -2.115100 0.693716 16 6 0 -0.737680 -0.709826 -0.148084 17 16 0 1.743967 -0.000007 0.159216 18 8 0 2.175418 -0.000405 1.539361 19 8 0 2.744474 0.000323 -0.885627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.793779 2.437568 0.000000 4 C 2.429211 2.818644 1.392872 0.000000 5 C 1.395642 2.429211 2.413255 1.402587 0.000000 6 H 1.089444 2.158742 3.883209 3.415267 2.157507 7 H 2.164978 1.088404 3.428237 3.907038 3.414521 8 H 3.414521 3.907038 2.158883 1.088404 2.164978 9 H 2.157507 3.415267 3.398759 2.158742 1.089444 10 C 4.280820 3.756323 1.490886 2.553254 3.816652 11 H 4.827102 4.472646 2.162938 2.842921 4.171043 12 H 4.832556 4.407648 2.161499 2.946292 4.246456 13 C 3.816652 2.553254 2.458889 3.756323 4.280820 14 H 4.246456 2.946292 3.175694 4.407649 4.832556 15 H 4.171043 2.842921 3.268548 4.472646 4.827102 16 C 2.413255 1.392872 1.419706 2.437568 2.793779 17 S 4.955501 3.959514 2.599394 3.959514 4.955501 18 O 5.638585 4.673519 3.440478 4.673519 5.638585 19 O 5.978807 4.946792 3.629557 4.946792 5.978807 6 7 8 9 10 6 H 0.000000 7 H 2.486768 0.000000 8 H 4.312406 4.995423 0.000000 9 H 2.484841 4.312406 2.486768 0.000000 10 C 5.369929 4.617576 2.805155 4.705768 0.000000 11 H 5.897569 5.374847 2.785538 4.926549 1.109471 12 H 5.905421 5.278403 2.969064 5.039838 1.109771 13 C 4.705768 2.805155 4.617576 5.369929 2.693087 14 H 5.039838 2.969064 5.278404 5.905421 3.391107 15 H 4.926549 2.785539 5.374846 5.897569 3.552774 16 C 3.398759 2.158883 3.428237 3.883209 2.458889 17 S 5.978703 4.468900 4.468900 5.978703 1.780101 18 O 6.619154 5.112565 5.112565 6.619154 2.638800 19 O 6.986331 5.364372 5.364372 6.986331 2.642450 11 12 13 14 15 11 H 0.000000 12 H 1.749980 0.000000 13 C 3.552774 3.391107 0.000000 14 H 4.380593 3.812730 1.109771 0.000000 15 H 4.229822 4.380593 1.109471 1.749980 0.000000 16 C 3.268548 3.175694 1.490886 2.161499 2.162938 17 S 2.429525 2.429608 1.780101 2.429608 2.429525 18 O 2.727479 3.476308 2.638800 3.476308 2.727479 19 O 3.354582 2.707469 2.642450 2.707469 3.354582 16 17 18 19 16 C 0.000000 17 S 2.599394 0.000000 18 O 3.440478 1.446011 0.000000 19 O 3.629557 1.446621 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243210 0.6787431 0.6028176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1195690634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148600387 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000009231 -0.000008827 -0.000296282 2 6 -0.000027544 0.000020112 -0.000048793 3 6 -0.000038192 0.000010658 0.000182932 4 6 -0.000027546 -0.000020085 -0.000048803 5 6 -0.000009232 0.000009001 -0.000296300 6 1 0.000009661 0.000003316 -0.000041528 7 1 -0.000002134 0.000001796 -0.000004301 8 1 -0.000002135 -0.000001793 -0.000004307 9 1 0.000009659 -0.000003290 -0.000041537 10 6 -0.000031374 0.000021088 0.000373750 11 1 -0.000007190 -0.000035938 0.000031127 12 1 -0.000008361 0.000009631 0.000066445 13 6 -0.000031375 -0.000021312 0.000373737 14 1 -0.000008362 -0.000009663 0.000066440 15 1 -0.000007190 0.000035918 0.000031140 16 6 -0.000038193 -0.000010771 0.000182916 17 16 0.000098390 -0.000000005 0.000054259 18 8 0.000597546 0.000000074 -0.000232230 19 8 -0.000467200 0.000000091 -0.000348665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597546 RMS 0.000151961 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029344717 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.05439 # 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 -3.151446 -0.697849 -0.184860 2 6 0 -1.942855 -1.409265 -0.166118 3 6 0 -0.738563 0.709839 -0.141577 4 6 0 -1.942918 1.409275 -0.165286 5 6 0 -3.151477 0.697815 -0.184448 6 1 0 -4.094901 -1.242466 -0.197935 7 1 0 -1.948393 -2.497658 -0.165948 8 1 0 -1.948507 2.497668 -0.164475 9 1 0 -4.094957 1.242397 -0.197203 10 6 0 0.608280 1.347025 -0.090532 11 1 0 0.672077 2.107934 0.714464 12 1 0 0.826201 1.915944 -1.018179 13 6 0 0.608341 -1.346944 -0.091327 14 1 0 0.826288 -1.915305 -1.019310 15 1 0 0.672173 -2.108325 0.713219 16 6 0 -0.738531 -0.709789 -0.141995 17 16 0 1.744638 -0.000008 0.159775 18 8 0 2.190775 -0.000404 1.535292 19 8 0 2.734008 0.000326 -0.895639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.793826 2.437524 0.000000 4 C 2.429175 2.818539 1.392926 0.000000 5 C 1.395664 2.429175 2.413325 1.402554 0.000000 6 H 1.089443 2.158735 3.883256 3.415234 2.157526 7 H 2.164950 1.088408 3.428166 3.906937 3.414499 8 H 3.414499 3.906937 2.158893 1.088408 2.164950 9 H 2.157526 3.415234 3.398837 2.158735 1.089443 10 C 4.280882 3.756479 1.490838 2.553053 3.816553 11 H 4.827062 4.470345 2.162726 2.846101 4.173254 12 H 4.831978 4.410294 2.161390 2.941456 4.242744 13 C 3.816553 2.553053 2.459072 3.756479 4.280882 14 H 4.242744 2.941456 3.179710 4.410294 4.831978 15 H 4.173254 2.846101 3.265410 4.470345 4.827063 16 C 2.413325 1.392926 1.419628 2.437524 2.793826 17 S 4.957559 3.961037 2.600189 3.961037 4.957559 18 O 5.655500 4.686852 3.449254 4.686852 5.655500 19 O 5.969189 4.938845 3.623640 4.938845 5.969189 6 7 8 9 10 6 H 0.000000 7 H 2.486770 0.000000 8 H 4.312392 4.995326 0.000000 9 H 2.484863 4.312392 2.486770 0.000000 10 C 5.370001 4.617777 2.804747 4.705610 0.000000 11 H 5.897604 5.371543 2.791395 4.930001 1.109536 12 H 5.904710 5.282477 2.960780 5.034428 1.109814 13 C 4.705610 2.804747 4.617777 5.370001 2.693970 14 H 5.034428 2.960780 5.282476 5.904710 3.398964 15 H 4.930001 2.791395 5.371544 5.897604 3.548175 16 C 3.398837 2.158893 3.428166 3.883256 2.459072 17 S 5.980959 4.470216 4.470216 5.980959 1.780017 18 O 6.637508 5.124765 5.124765 6.637509 2.638780 19 O 6.976053 5.356982 5.356982 6.976052 2.642066 11 12 13 14 15 11 H 0.000000 12 H 1.750047 0.000000 13 C 3.548175 3.398964 0.000000 14 H 4.383630 3.831250 1.109814 0.000000 15 H 4.216260 4.383630 1.109536 1.750047 0.000000 16 C 3.265410 3.179711 1.490838 2.161390 2.162726 17 S 2.429297 2.429398 1.780017 2.429398 2.429297 18 O 2.724939 3.471983 2.638780 3.471983 2.724939 19 O 3.359464 2.706350 2.642066 2.706350 3.359464 16 17 18 19 16 C 0.000000 17 S 2.600189 0.000000 18 O 3.449254 1.446059 0.000000 19 O 3.623640 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5248003 0.6782993 0.6023868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938331457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224603855 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000003567 -0.000008729 -0.000271162 2 6 -0.000023205 0.000019827 -0.000044853 3 6 -0.000035280 0.000010925 0.000167254 4 6 -0.000023202 -0.000019802 -0.000044863 5 6 -0.000003568 0.000008889 -0.000271133 6 1 0.000010189 0.000003299 -0.000037933 7 1 -0.000001790 0.000001773 -0.000003953 8 1 -0.000001789 -0.000001771 -0.000003948 9 1 0.000010191 -0.000003277 -0.000037927 10 6 -0.000027628 0.000019029 0.000343538 11 1 -0.000006601 -0.000034871 0.000026639 12 1 -0.000007994 0.000007204 0.000063159 13 6 -0.000027626 -0.000019231 0.000343529 14 1 -0.000007993 -0.000007250 0.000063155 15 1 -0.000006604 0.000034856 0.000026667 16 6 -0.000035280 -0.000011022 0.000167260 17 16 0.000089385 -0.000000022 0.000049852 18 8 0.000541475 0.000000088 -0.000225298 19 8 -0.000439114 0.000000083 -0.000309983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541475 RMS 0.000139467 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032146560 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.29874 # 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 -3.152004 -0.697856 -0.194687 2 6 0 -1.943570 -1.409216 -0.167750 3 6 0 -0.739391 0.709802 -0.135500 4 6 0 -1.943634 1.409227 -0.166918 5 6 0 -3.152036 0.697828 -0.194275 6 1 0 -4.095345 -1.242471 -0.214328 7 1 0 -1.949075 -2.497613 -0.167670 8 1 0 -1.949188 2.497623 -0.166196 9 1 0 -4.095402 1.242412 -0.213594 10 6 0 0.606937 1.347429 -0.078081 11 1 0 0.669543 2.101013 0.733953 12 1 0 0.824617 1.925144 -1.000379 13 6 0 0.606998 -1.347356 -0.078876 14 1 0 0.824705 -1.924516 -1.001515 15 1 0 0.669638 -2.101415 0.732713 16 6 0 -0.739359 -0.709755 -0.135919 17 16 0 1.745249 -0.000008 0.160330 18 8 0 2.206031 -0.000402 1.531060 19 8 0 2.723361 0.000329 -0.905538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.793869 2.437483 0.000000 4 C 2.429141 2.818443 1.392976 0.000000 5 C 1.395684 2.429141 2.413390 1.402523 0.000000 6 H 1.089442 2.158729 3.883299 3.415203 2.157544 7 H 2.164923 1.088411 3.428101 3.906843 3.414479 8 H 3.414479 3.906843 2.158901 1.088411 2.164923 9 H 2.157544 3.415203 3.398908 2.158729 1.089442 10 C 4.280938 3.756624 1.490794 2.552866 3.816459 11 H 4.827034 4.468012 2.162524 2.849356 4.175523 12 H 4.831438 4.412946 2.161295 2.936672 4.239089 13 C 3.816459 2.552866 2.459241 3.756624 4.280938 14 H 4.239089 2.936672 3.183710 4.412946 4.831438 15 H 4.175523 2.849356 3.262222 4.468012 4.827034 16 C 2.413390 1.392976 1.419557 2.437483 2.793869 17 S 4.959448 3.962436 2.600920 3.962436 4.959448 18 O 5.672141 4.699990 3.457936 4.699990 5.672141 19 O 5.959252 4.930659 3.617591 4.930659 5.959252 6 7 8 9 10 6 H 0.000000 7 H 2.486772 0.000000 8 H 4.312379 4.995236 0.000000 9 H 2.484884 4.312379 2.486772 0.000000 10 C 5.370066 4.617962 2.804369 4.705463 0.000000 11 H 5.897650 5.368187 2.797377 4.933532 1.109597 12 H 5.904041 5.286544 2.952556 5.029090 1.109853 13 C 4.705463 2.804369 4.617962 5.370066 2.694785 14 H 5.029089 2.952556 5.286545 5.904041 3.406726 15 H 4.933532 2.797377 5.368187 5.897650 3.543423 16 C 3.398908 2.158901 3.428101 3.883299 2.459241 17 S 5.983029 4.471426 4.471425 5.983029 1.779939 18 O 6.655559 5.136794 5.136793 6.655558 2.638766 19 O 6.965420 5.349375 5.349375 6.965420 2.641707 11 12 13 14 15 11 H 0.000000 12 H 1.750110 0.000000 13 C 3.543423 3.406726 0.000000 14 H 4.386435 3.849661 1.109853 0.000000 15 H 4.202428 4.386434 1.109597 1.750110 0.000000 16 C 3.262223 3.183710 1.490794 2.161295 2.162524 17 S 2.429089 2.429202 1.779939 2.429202 2.429089 18 O 2.722521 3.467595 2.638766 3.467595 2.722521 19 O 3.364368 2.705390 2.641707 2.705390 3.364368 16 17 18 19 16 C 0.000000 17 S 2.600920 0.000000 18 O 3.457936 1.446105 0.000000 19 O 3.617591 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252368 0.6778920 0.6019914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0701978151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101294059292 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 0.000001428 -0.000008647 -0.000246404 2 6 -0.000019268 0.000019563 -0.000040945 3 6 -0.000032502 0.000011158 0.000151909 4 6 -0.000019270 -0.000019540 -0.000040956 5 6 0.000001428 0.000008792 -0.000246417 6 1 0.000010649 0.000003286 -0.000034377 7 1 -0.000001477 0.000001752 -0.000003592 8 1 -0.000001478 -0.000001750 -0.000003598 9 1 0.000010648 -0.000003265 -0.000034385 10 6 -0.000023971 0.000017109 0.000313546 11 1 -0.000006020 -0.000033747 0.000022220 12 1 -0.000007642 0.000004834 0.000059837 13 6 -0.000023971 -0.000017298 0.000313535 14 1 -0.000007643 -0.000004861 0.000059835 15 1 -0.000006021 0.000033733 0.000022233 16 6 -0.000032502 -0.000011252 0.000151897 17 16 0.000081252 -0.000000001 0.000045586 18 8 0.000486625 0.000000066 -0.000217528 19 8 -0.000410264 0.000000068 -0.000272397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486625 RMS 0.000127179 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035436833 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.54310 # 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 -3.152431 -0.697863 -0.204500 2 6 0 -1.944209 -1.409171 -0.169385 3 6 0 -0.740198 0.709767 -0.129434 4 6 0 -1.944273 1.409183 -0.168554 5 6 0 -3.152462 0.697841 -0.204088 6 1 0 -4.095613 -1.242476 -0.230690 7 1 0 -1.949681 -2.497571 -0.169393 8 1 0 -1.949794 2.497582 -0.167919 9 1 0 -4.095670 1.242426 -0.229957 10 6 0 0.605605 1.347800 -0.065604 11 1 0 0.667022 2.093957 0.753425 12 1 0 0.823059 1.934285 -0.982445 13 6 0 0.605666 -1.347733 -0.066400 14 1 0 0.823147 -1.933668 -0.983587 15 1 0 0.667117 -2.094371 0.752189 16 6 0 -0.740166 -0.709724 -0.129853 17 16 0 1.745803 -0.000008 0.160882 18 8 0 2.221181 -0.000400 1.526666 19 8 0 2.712535 0.000332 -0.915325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.793908 2.437445 0.000000 4 C 2.429111 2.818354 1.393022 0.000000 5 C 1.395703 2.429111 2.413449 1.402495 0.000000 6 H 1.089441 2.158723 3.883339 3.415175 2.157561 7 H 2.164899 1.088414 3.428041 3.906758 3.414461 8 H 3.414461 3.906758 2.158909 1.088414 2.164899 9 H 2.157561 3.415175 3.398974 2.158723 1.089441 10 C 4.280988 3.756756 1.490753 2.552694 3.816372 11 H 4.827018 4.465649 2.162335 2.852687 4.177851 12 H 4.830934 4.415603 2.161214 2.931942 4.235494 13 C 3.816372 2.552694 2.459396 3.756756 4.280988 14 H 4.235494 2.931942 3.187690 4.415602 4.830934 15 H 4.177851 2.852687 3.258985 4.465649 4.827018 16 C 2.413449 1.393022 1.419491 2.437445 2.793908 17 S 4.961169 3.963711 2.601588 3.963711 4.961169 18 O 5.688506 4.712930 3.466522 4.712930 5.688506 19 O 5.948998 4.922235 3.611411 4.922235 5.948998 6 7 8 9 10 6 H 0.000000 7 H 2.486774 0.000000 8 H 4.312368 4.995154 0.000000 9 H 2.484902 4.312368 2.486774 0.000000 10 C 5.370125 4.618131 2.804022 4.705327 0.000000 11 H 5.897708 5.364780 2.803483 4.937143 1.109654 12 H 5.903413 5.290605 2.944397 5.023824 1.109887 13 C 4.705327 2.804022 4.618131 5.370125 2.695533 14 H 5.023824 2.944397 5.290604 5.903413 3.414388 15 H 4.937143 2.803483 5.364780 5.897709 3.538518 16 C 3.398974 2.158909 3.428041 3.883339 2.459396 17 S 5.984914 4.472528 4.472528 5.984914 1.779868 18 O 6.673301 5.148648 5.148648 6.673301 2.638760 19 O 6.954436 5.341554 5.341554 6.954436 2.641373 11 12 13 14 15 11 H 0.000000 12 H 1.750168 0.000000 13 C 3.538518 3.414388 0.000000 14 H 4.389003 3.867953 1.109887 0.000000 15 H 4.188328 4.389003 1.109654 1.750168 0.000000 16 C 3.258985 3.187691 1.490753 2.161214 2.162335 17 S 2.428902 2.429021 1.779868 2.429021 2.428902 18 O 2.720229 3.463148 2.638760 3.463148 2.720229 19 O 3.369291 2.704589 2.641373 2.704589 3.369291 16 17 18 19 16 C 0.000000 17 S 2.601588 0.000000 18 O 3.466522 1.446151 0.000000 19 O 3.611411 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256317 0.6775211 0.6016313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0486656207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101357051782 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000005769 -0.000008576 -0.000222052 2 6 -0.000015733 0.000019323 -0.000037033 3 6 -0.000029858 0.000011372 0.000136817 4 6 -0.000015730 -0.000019301 -0.000037043 5 6 0.000005768 0.000008708 -0.000222031 6 1 0.000011035 0.000003271 -0.000030897 7 1 -0.000001199 0.000001733 -0.000003253 8 1 -0.000001198 -0.000001731 -0.000003248 9 1 0.000011037 -0.000003253 -0.000030894 10 6 -0.000020417 0.000015367 0.000283751 11 1 -0.000005446 -0.000032563 0.000017843 12 1 -0.000007304 0.000002492 0.000056479 13 6 -0.000020416 -0.000015533 0.000283741 14 1 -0.000007302 -0.000002534 0.000056478 15 1 -0.000005449 0.000032554 0.000017869 16 6 -0.000029857 -0.000011452 0.000136813 17 16 0.000073853 -0.000000022 0.000041396 18 8 0.000433009 0.000000082 -0.000208776 19 8 -0.000380561 0.000000064 -0.000235960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433009 RMS 0.000115082 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039337466 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.78745 # 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 -3.152726 -0.697869 -0.214299 2 6 0 -1.944772 -1.409131 -0.171023 3 6 0 -0.740982 0.709735 -0.123378 4 6 0 -1.944836 1.409143 -0.170191 5 6 0 -3.152757 0.697852 -0.213887 6 1 0 -4.095705 -1.242479 -0.247025 7 1 0 -1.950213 -2.497533 -0.171118 8 1 0 -1.950326 2.497546 -0.169643 9 1 0 -4.095761 1.242439 -0.246291 10 6 0 0.604286 1.348135 -0.053104 11 1 0 0.664519 2.086770 0.772874 12 1 0 0.821527 1.943362 -0.964382 13 6 0 0.604347 -1.348076 -0.053900 14 1 0 0.821615 -1.942756 -0.965528 15 1 0 0.664613 -2.087195 0.771643 16 6 0 -0.740950 -0.709696 -0.123797 17 16 0 1.746297 -0.000008 0.161429 18 8 0 2.236225 -0.000398 1.522110 19 8 0 2.701533 0.000334 -0.924998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.793944 2.437411 0.000000 4 C 2.429083 2.818274 1.393064 0.000000 5 C 1.395721 2.429083 2.413503 1.402469 0.000000 6 H 1.089441 2.158718 3.883374 3.415149 2.157576 7 H 2.164878 1.088416 3.427987 3.906681 3.414444 8 H 3.414444 3.906681 2.158916 1.088416 2.164878 9 H 2.157576 3.415149 3.399033 2.158718 1.089441 10 C 4.281034 3.756875 1.490717 2.552538 3.816293 11 H 4.827015 4.463256 2.162157 2.856095 4.180237 12 H 4.830466 4.418261 2.161146 2.927267 4.231958 13 C 3.816293 2.552538 2.459537 3.756875 4.281034 14 H 4.231958 2.927266 3.191650 4.418262 4.830467 15 H 4.180237 2.856095 3.255700 4.463256 4.827015 16 C 2.413503 1.393064 1.419431 2.437411 2.793944 17 S 4.962721 3.964863 2.602193 3.964863 4.962721 18 O 5.704592 4.725670 3.475008 4.725670 5.704592 19 O 5.938428 4.913575 3.605101 4.913575 5.938428 6 7 8 9 10 6 H 0.000000 7 H 2.486776 0.000000 8 H 4.312357 4.995079 0.000000 9 H 2.484919 4.312357 2.486776 0.000000 10 C 5.370177 4.618285 2.803706 4.705203 0.000000 11 H 5.897781 5.361322 2.809713 4.940835 1.109707 12 H 5.902826 5.294654 2.936307 5.018632 1.109917 13 C 4.705203 2.803706 4.618285 5.370177 2.696211 14 H 5.018632 2.936307 5.294654 5.902826 3.421945 15 H 4.940835 2.809714 5.361322 5.897781 3.533460 16 C 3.399033 2.158916 3.427987 3.883374 2.459537 17 S 5.986615 4.473523 4.473523 5.986615 1.779804 18 O 6.690735 5.160326 5.160326 6.690735 2.638762 19 O 6.943103 5.333519 5.333519 6.943103 2.641063 11 12 13 14 15 11 H 0.000000 12 H 1.750221 0.000000 13 C 3.533460 3.421945 0.000000 14 H 4.391332 3.886118 1.109917 0.000000 15 H 4.173965 4.391332 1.109707 1.750221 0.000000 16 C 3.255700 3.191650 1.490717 2.161146 2.162157 17 S 2.428734 2.428855 1.779804 2.428855 2.428734 18 O 2.718066 3.458644 2.638762 3.458644 2.718066 19 O 3.374227 2.703948 2.641063 2.703948 3.374228 16 17 18 19 16 C 0.000000 17 S 2.602193 0.000000 18 O 3.475008 1.446196 0.000000 19 O 3.605101 1.446651 2.490954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259856 0.6771865 0.6013064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0292330073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413659172 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000009463 -0.000008508 -0.000198015 2 6 -0.000012569 0.000019105 -0.000033132 3 6 -0.000027349 0.000011577 0.000121967 4 6 -0.000012570 -0.000019086 -0.000033144 5 6 0.000009463 0.000008624 -0.000198027 6 1 0.000011354 0.000003261 -0.000027460 7 1 -0.000000949 0.000001716 -0.000002897 8 1 -0.000000950 -0.000001714 -0.000002901 9 1 0.000011353 -0.000003244 -0.000027465 10 6 -0.000016952 0.000013768 0.000254145 11 1 -0.000004881 -0.000031322 0.000013534 12 1 -0.000006978 0.000000212 0.000053083 13 6 -0.000016952 -0.000013921 0.000254139 14 1 -0.000006979 -0.000000235 0.000053083 15 1 -0.000004881 0.000031313 0.000013545 16 6 -0.000027349 -0.000011652 0.000121960 17 16 0.000067228 0.000000002 0.000037286 18 8 0.000380559 0.000000057 -0.000199112 19 8 -0.000350062 0.000000048 -0.000200588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380559 RMS 0.000103171 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044061181 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.03180 # 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 -3.152889 -0.697873 -0.224084 2 6 0 -1.945257 -1.409094 -0.172660 3 6 0 -0.741743 0.709707 -0.117331 4 6 0 -1.945321 1.409108 -0.171829 5 6 0 -3.152921 0.697863 -0.223672 6 1 0 -4.095620 -1.242482 -0.263332 7 1 0 -1.950670 -2.497500 -0.172841 8 1 0 -1.950783 2.497513 -0.171367 9 1 0 -4.095676 1.242452 -0.262599 10 6 0 0.602978 1.348435 -0.040582 11 1 0 0.662033 2.079452 0.792294 12 1 0 0.820019 1.952370 -0.946191 13 6 0 0.603039 -1.348383 -0.041379 14 1 0 0.820107 -1.951774 -0.947344 15 1 0 0.662128 -2.079890 0.791066 16 6 0 -0.741711 -0.709671 -0.117750 17 16 0 1.746733 -0.000008 0.161972 18 8 0 2.251158 -0.000397 1.517392 19 8 0 2.690356 0.000337 -0.934554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.793976 2.437381 0.000000 4 C 2.429058 2.818203 1.393101 0.000000 5 C 1.395736 2.429058 2.413551 1.402446 0.000000 6 H 1.089440 2.158713 3.883407 3.415126 2.157590 7 H 2.164858 1.088419 3.427938 3.906611 3.414430 8 H 3.414430 3.906611 2.158923 1.088419 2.164858 9 H 2.157590 3.415126 3.399086 2.158713 1.089440 10 C 4.281073 3.756982 1.490684 2.552398 3.816221 11 H 4.827027 4.460836 2.161992 2.859579 4.182684 12 H 4.830034 4.420921 2.161093 2.922648 4.228483 13 C 3.816221 2.552398 2.459663 3.756982 4.281073 14 H 4.228483 2.922648 3.195587 4.420921 4.830034 15 H 4.182685 2.859579 3.252366 4.460836 4.827028 16 C 2.413551 1.393101 1.419378 2.437381 2.793976 17 S 4.964106 3.965891 2.602733 3.965891 4.964106 18 O 5.720397 4.738207 3.483393 4.738207 5.720397 19 O 5.927544 4.904680 3.598661 4.904680 5.927544 6 7 8 9 10 6 H 0.000000 7 H 2.486778 0.000000 8 H 4.312348 4.995013 0.000000 9 H 2.484934 4.312348 2.486778 0.000000 10 C 5.370223 4.618422 2.803423 4.705090 0.000000 11 H 5.897869 5.357816 2.816066 4.944610 1.109756 12 H 5.902278 5.298691 2.928289 5.013515 1.109942 13 C 4.705090 2.803423 4.618422 5.370223 2.696818 14 H 5.013515 2.928289 5.298691 5.902277 3.429394 15 H 4.944610 2.816066 5.357816 5.897869 3.528250 16 C 3.399086 2.158923 3.427938 3.883407 2.459663 17 S 5.988131 4.474411 4.474411 5.988131 1.779748 18 O 6.707857 5.171825 5.171825 6.707857 2.638774 19 O 6.931422 5.325272 5.325271 6.931421 2.640776 11 12 13 14 15 11 H 0.000000 12 H 1.750269 0.000000 13 C 3.528250 3.429394 0.000000 14 H 4.393417 3.904144 1.109942 0.000000 15 H 4.159342 4.393417 1.109756 1.750269 0.000000 16 C 3.252366 3.195587 1.490684 2.161093 2.161992 17 S 2.428587 2.428705 1.779748 2.428705 2.428587 18 O 2.716037 3.454085 2.638774 3.454085 2.716037 19 O 3.379174 2.703467 2.640776 2.703467 3.379174 16 17 18 19 16 C 0.000000 17 S 2.602733 0.000000 18 O 3.483393 1.446240 0.000000 19 O 3.598661 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262993 0.6768882 0.6010168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0118999076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463952053 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000012529 -0.000008428 -0.000174321 2 6 -0.000009776 0.000018906 -0.000029250 3 6 -0.000024975 0.000011770 0.000107343 4 6 -0.000009775 -0.000018897 -0.000029262 5 6 0.000012518 0.000008537 -0.000174311 6 1 0.000011602 0.000003248 -0.000024084 7 1 -0.000000733 0.000001702 -0.000002557 8 1 -0.000000730 -0.000001697 -0.000002557 9 1 0.000011608 -0.000003236 -0.000024067 10 6 -0.000013575 0.000012341 0.000224709 11 1 -0.000004324 -0.000030021 0.000009266 12 1 -0.000006665 -0.000002038 0.000049648 13 6 -0.000013577 -0.000012466 0.000224696 14 1 -0.000006662 0.000001998 0.000049651 15 1 -0.000004328 0.000030014 0.000009290 16 6 -0.000024986 -0.000011835 0.000107338 17 16 0.000061355 -0.000000014 0.000033202 18 8 0.000329252 0.000000072 -0.000188488 19 8 -0.000318759 0.000000044 -0.000166246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329252 RMS 0.000091444 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049902507 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.27616 # 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 -3.152921 -0.697877 -0.233856 2 6 0 -1.945665 -1.409062 -0.174299 3 6 0 -0.742482 0.709682 -0.111291 4 6 0 -1.945729 1.409077 -0.173467 5 6 0 -3.152953 0.697873 -0.233443 6 1 0 -4.095359 -1.242484 -0.279614 7 1 0 -1.951052 -2.497470 -0.174564 8 1 0 -1.951165 2.497484 -0.173089 9 1 0 -4.095415 1.242463 -0.278880 10 6 0 0.601683 1.348699 -0.028042 11 1 0 0.659568 2.072007 0.811678 12 1 0 0.818534 1.961304 -0.927881 13 6 0 0.601744 -1.348655 -0.028838 14 1 0 0.818623 -1.960720 -0.929037 15 1 0 0.659661 -2.072456 0.810456 16 6 0 -0.742449 -0.709649 -0.111710 17 16 0 1.747110 -0.000008 0.162510 18 8 0 2.265979 -0.000395 1.512513 19 8 0 2.679006 0.000339 -0.943993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.794005 2.437354 0.000000 4 C 2.429036 2.818139 1.393135 0.000000 5 C 1.395750 2.429036 2.413593 1.402426 0.000000 6 H 1.089440 2.158708 3.883435 3.415106 2.157602 7 H 2.164841 1.088421 3.427895 3.906550 3.414417 8 H 3.414417 3.906550 2.158929 1.088421 2.164841 9 H 2.157602 3.415106 3.399133 2.158708 1.089440 10 C 4.281108 3.757076 1.490655 2.552274 3.816157 11 H 4.827056 4.458389 2.161839 2.863138 4.185193 12 H 4.829635 4.423579 2.161052 2.918089 4.225069 13 C 3.816157 2.552274 2.459775 3.757076 4.281108 14 H 4.225069 2.918089 3.199500 4.423580 4.829635 15 H 4.185193 2.863138 3.248986 4.458389 4.827056 16 C 2.413593 1.393135 1.419331 2.437354 2.794005 17 S 4.965323 3.966795 2.603208 3.966795 4.965323 18 O 5.735919 4.750540 3.491674 4.750539 5.735919 19 O 5.916348 4.895551 3.592093 4.895551 5.916348 6 7 8 9 10 6 H 0.000000 7 H 2.486780 0.000000 8 H 4.312339 4.994954 0.000000 9 H 2.484947 4.312339 2.486780 0.000000 10 C 5.370263 4.618543 2.803174 4.704991 0.000000 11 H 5.897974 5.354263 2.822539 4.948467 1.109800 12 H 5.901767 5.302712 2.920348 5.008476 1.109963 13 C 4.704991 2.803174 4.618543 5.370263 2.697354 14 H 5.008476 2.920348 5.302713 5.901767 3.436729 15 H 4.948467 2.822539 5.354262 5.897974 3.522888 16 C 3.399133 2.158929 3.427895 3.883435 2.459775 17 S 5.989463 4.475191 4.475191 5.989463 1.779698 18 O 6.724666 5.183143 5.183142 6.724665 2.638796 19 O 6.919395 5.316813 5.316814 6.919395 2.640513 11 12 13 14 15 11 H 0.000000 12 H 1.750312 0.000000 13 C 3.522888 3.436729 0.000000 14 H 4.395256 3.922024 1.109963 0.000000 15 H 4.144463 4.395256 1.109800 1.750312 0.000000 16 C 3.248986 3.199500 1.490655 2.161052 2.161839 17 S 2.428460 2.428570 1.779698 2.428570 2.428460 18 O 2.714144 3.449476 2.638796 3.449476 2.714144 19 O 3.384128 2.703146 2.640513 2.703146 3.384128 16 17 18 19 16 C 0.000000 17 S 2.603208 0.000000 18 O 3.491674 1.446282 0.000000 19 O 3.592093 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265735 0.6766262 0.6007624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9966645149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507993624 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000014969 -0.000008374 -0.000150891 2 6 -0.000007362 0.000018738 -0.000025387 3 6 -0.000022739 0.000011939 0.000092923 4 6 -0.000007363 -0.000018721 -0.000025406 5 6 0.000014971 0.000008461 -0.000150899 6 1 0.000011793 0.000003240 -0.000020726 7 1 -0.000000541 0.000001687 -0.000002219 8 1 -0.000000543 -0.000001686 -0.000002220 9 1 0.000011791 -0.000003227 -0.000020735 10 6 -0.000010286 0.000011072 0.000195410 11 1 -0.000003779 -0.000028662 0.000005067 12 1 -0.000006356 -0.000004223 0.000046176 13 6 -0.000010287 -0.000011190 0.000195408 14 1 -0.000006358 0.000004204 0.000046178 15 1 -0.000003779 0.000028658 0.000005076 16 6 -0.000022738 -0.000011997 0.000092907 17 16 0.000056208 0.000000002 0.000029204 18 8 0.000279033 0.000000050 -0.000176944 19 8 -0.000286634 0.000000029 -0.000132923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286634 RMS 0.000079905 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057336855 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.52051 # 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 -3.152822 -0.697881 -0.243613 2 6 0 -1.945996 -1.409035 -0.175935 3 6 0 -0.743197 0.709659 -0.105257 4 6 0 -1.946060 1.409050 -0.175104 5 6 0 -3.152853 0.697881 -0.243202 6 1 0 -4.094922 -1.242485 -0.295871 7 1 0 -1.951360 -2.497444 -0.176285 8 1 0 -1.951473 2.497459 -0.174811 9 1 0 -4.094978 1.242474 -0.295138 10 6 0 0.600401 1.348927 -0.015485 11 1 0 0.657123 2.064436 0.831022 12 1 0 0.817072 1.970161 -0.909451 13 6 0 0.600462 -1.348890 -0.016281 14 1 0 0.817161 -1.969587 -0.910614 15 1 0 0.657217 -2.064897 0.829803 16 6 0 -0.743165 -0.709631 -0.105676 17 16 0 1.747429 -0.000009 0.163044 18 8 0 2.280686 -0.000393 1.507473 19 8 0 2.667484 0.000342 -0.953312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.794029 2.437331 0.000000 4 C 2.429017 2.818085 1.393163 0.000000 5 C 1.395762 2.429017 2.413630 1.402408 0.000000 6 H 1.089439 2.158705 3.883460 3.415089 2.157612 7 H 2.164826 1.088422 3.427858 3.906497 3.414406 8 H 3.414406 3.906497 2.158934 1.088422 2.164826 9 H 2.157612 3.415089 3.399174 2.158705 1.089439 10 C 4.281138 3.757158 1.490630 2.552167 3.816102 11 H 4.827102 4.455917 2.161698 2.866773 4.187762 12 H 4.829269 4.426235 2.161026 2.913591 4.221716 13 C 3.816102 2.552167 2.459871 3.757158 4.281138 14 H 4.221716 2.913591 3.203386 4.426235 4.829269 15 H 4.187762 2.866772 3.245560 4.455917 4.827103 16 C 2.413630 1.393163 1.419290 2.437331 2.794029 17 S 4.966372 3.967575 2.603619 3.967575 4.966372 18 O 5.751156 4.762664 3.499849 4.762665 5.751156 19 O 5.904840 4.886190 3.585397 4.886190 5.904840 6 7 8 9 10 6 H 0.000000 7 H 2.486782 0.000000 8 H 4.312332 4.994903 0.000000 9 H 2.484959 4.312332 2.486782 0.000000 10 C 5.370297 4.618648 2.802957 4.704905 0.000000 11 H 5.898097 5.350664 2.829131 4.952407 1.109840 12 H 5.901293 5.306717 2.912487 5.003514 1.109980 13 C 4.704905 2.802957 4.618648 5.370297 2.697818 14 H 5.003514 2.912487 5.306716 5.901293 3.443948 15 H 4.952407 2.829131 5.350664 5.898098 3.517376 16 C 3.399174 2.158934 3.427858 3.883460 2.459871 17 S 5.990611 4.475864 4.475865 5.990611 1.779655 18 O 6.741158 5.194276 5.194277 6.741158 2.638830 19 O 6.907024 5.308146 5.308146 6.907024 2.640272 11 12 13 14 15 11 H 0.000000 12 H 1.750349 0.000000 13 C 3.517376 3.443948 0.000000 14 H 4.396846 3.939748 1.109980 0.000000 15 H 4.129334 4.396846 1.109840 1.750349 0.000000 16 C 3.245560 3.203386 1.490630 2.161026 2.161698 17 S 2.428352 2.428452 1.779655 2.428452 2.428352 18 O 2.712390 3.444818 2.638830 3.444818 2.712390 19 O 3.389083 2.702987 2.640272 2.702986 3.389083 16 17 18 19 16 C 0.000000 17 S 2.603619 0.000000 18 O 3.499849 1.446324 0.000000 19 O 3.585397 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268088 0.6764003 0.6005431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835239126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545839634 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000016818 -0.000008332 -0.000127740 2 6 -0.000005332 0.000018587 -0.000021553 3 6 -0.000020618 0.000012077 0.000078651 4 6 -0.000005328 -0.000018576 -0.000021553 5 6 0.000016818 0.000008409 -0.000127723 6 1 0.000011912 0.000003231 -0.000017427 7 1 -0.000000384 0.000001675 -0.000001881 8 1 -0.000000382 -0.000001674 -0.000001882 9 1 0.000011914 -0.000003220 -0.000017423 10 6 -0.000007071 0.000009962 0.000166255 11 1 -0.000003240 -0.000027244 0.000000906 12 1 -0.000006063 -0.000006377 0.000042660 13 6 -0.000007069 -0.000010059 0.000166247 14 1 -0.000006061 0.000006343 0.000042664 15 1 -0.000003243 0.000027245 0.000000930 16 6 -0.000020618 -0.000012121 0.000078650 17 16 0.000051822 -0.000000016 0.000025319 18 8 0.000229827 0.000000063 -0.000164546 19 8 -0.000253702 0.000000028 -0.000100555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253702 RMS 0.000068573 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 = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067133137 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.76487 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895740 -0.725350 0.426479 2 6 0 -1.846139 -1.414260 -0.077842 3 6 0 -0.697354 0.732937 -0.667203 4 6 0 -1.846376 1.414274 -0.077355 5 6 0 -2.895884 0.725021 0.426697 6 1 0 -3.763271 -1.231728 0.848531 7 1 0 -1.828021 -2.504137 -0.078334 8 1 0 -1.828457 2.504156 -0.077509 9 1 0 -3.763536 1.231105 0.848848 10 6 0 0.429480 1.422181 -1.023049 11 1 0 0.544099 2.476065 -0.797354 12 1 0 1.142469 1.089837 -1.772035 13 6 0 0.429503 -1.421536 -1.023987 14 1 0 1.142498 -1.088779 -1.772767 15 1 0 0.544392 -2.475437 -0.798606 16 6 0 -0.697267 -0.732539 -0.667588 17 16 0 1.775243 0.000039 0.359284 18 8 0 1.376733 -0.000864 1.724146 19 8 0 3.084064 0.000172 -0.202005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.855808 2.505495 0.000000 4 C 2.435776 2.828534 1.460272 0.000000 5 C 1.450371 2.435785 2.455649 1.352998 0.000000 6 H 1.089567 2.137026 3.944262 3.396038 2.181552 7 H 2.135168 1.090028 3.479055 3.918455 3.438437 8 H 3.438430 3.918456 2.182739 1.090029 2.135168 9 H 2.181555 3.396045 3.456596 2.137031 1.089565 10 C 4.215461 3.757294 1.368006 2.464533 3.694028 11 H 4.855853 4.622289 2.143977 2.712963 4.049436 12 H 4.943228 4.251185 2.175542 3.451145 4.612571 13 C 3.694018 2.464506 2.457408 3.757335 4.215495 14 H 4.612605 3.451183 2.815311 4.251243 4.943283 15 H 4.049462 2.712976 3.442799 4.622319 4.855904 16 C 2.455670 1.460292 1.465475 2.505521 2.855846 17 S 4.727450 3.912254 2.775707 3.912396 4.727534 18 O 4.523587 3.953701 3.249439 3.954296 4.523886 19 O 6.056354 5.130588 3.879752 5.130737 6.056439 6 7 8 9 10 6 H 0.000000 7 H 2.494654 0.000000 8 H 4.307886 5.008293 0.000000 9 H 2.462833 4.307890 2.494659 0.000000 10 C 5.303321 4.626530 2.676378 4.595856 0.000000 11 H 5.916933 5.562945 2.479513 4.776570 1.083857 12 H 6.026883 4.960755 3.701097 5.563980 1.086179 13 C 4.595836 2.676322 4.626582 5.303357 2.843718 14 H 5.564010 3.701125 4.960812 6.026931 2.715767 15 H 4.776592 2.479508 5.562979 5.916993 3.905766 16 C 3.456615 2.182748 3.479077 3.944297 2.457383 17 S 5.694888 4.409753 4.409994 5.695022 2.396751 18 O 5.357366 4.448119 4.449082 5.357822 3.235650 19 O 7.036135 5.515019 5.515278 7.036271 3.121384 11 12 13 14 15 11 H 0.000000 12 H 1.797131 0.000000 13 C 3.905866 2.715676 0.000000 14 H 3.744012 2.178616 1.086168 0.000000 15 H 4.951502 3.743854 1.083837 1.797093 0.000000 16 C 3.442813 2.815224 1.367973 2.175560 2.143963 17 S 2.997371 2.476002 2.396942 2.476193 2.997279 18 O 3.631311 3.669850 3.235397 3.669717 3.630507 19 O 3.596652 2.724363 3.121474 2.724478 3.596457 16 17 18 19 16 C 0.000000 17 S 2.775688 0.000000 18 O 3.249187 1.421851 0.000000 19 O 3.879703 1.424099 2.573915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899822 0.6993529 0.6532619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4262195536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= 0.014251 0.000010 -0.026964 Rot= 0.999997 0.000004 -0.002406 0.000002 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377318554388E-02 A.U. after 20 cycles NFock= 19 Conv=0.84D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072962 0.000048542 0.000122016 2 6 0.000037301 -0.000132353 0.000056006 3 6 -0.000216217 0.000088256 -0.000129040 4 6 0.000033351 0.000134087 0.000064021 5 6 -0.000070888 -0.000049326 0.000121306 6 1 0.000000062 0.000009585 0.000014183 7 1 -0.000014322 -0.000010599 0.000025597 8 1 -0.000013957 0.000010092 0.000025236 9 1 -0.000000388 -0.000009491 0.000013995 10 6 -0.001425862 0.001550945 -0.002360512 11 1 -0.000264795 0.000151705 -0.000382179 12 1 -0.000090263 0.000114773 0.000224329 13 6 -0.001382581 -0.001545001 -0.002337834 14 1 -0.000094867 -0.000110193 0.000218571 15 1 -0.000274625 -0.000166098 -0.000392622 16 6 -0.000249852 -0.000080277 -0.000114932 17 16 0.003902463 -0.000012980 0.004236241 18 8 -0.000246701 0.000005058 0.000997232 19 8 0.000445102 0.000003274 -0.000401617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236241 RMS 0.000984504 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 = 0.000006896 at pt 14 Maximum DWI gradient std dev = 0.079583443 at pt 15 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895579 -0.726116 0.426935 2 6 0 -1.847148 -1.414789 -0.076857 3 6 0 -0.696081 0.735057 -0.668770 4 6 0 -1.847373 1.414801 -0.076344 5 6 0 -2.895717 0.725783 0.427158 6 1 0 -3.763501 -1.231387 0.849538 7 1 0 -1.828897 -2.504761 -0.076948 8 1 0 -1.829315 2.504776 -0.076092 9 1 0 -3.763763 1.230762 0.849853 10 6 0 0.417992 1.430472 -1.036125 11 1 0 0.527481 2.486899 -0.820629 12 1 0 1.147731 1.089290 -1.764027 13 6 0 0.418072 -1.429785 -1.036998 14 1 0 1.147722 -1.088130 -1.764762 15 1 0 0.527662 -2.486328 -0.822106 16 6 0 -0.696008 -0.734653 -0.669136 17 16 0 1.783754 0.000001 0.368553 18 8 0 1.375788 -0.000838 1.728658 19 8 0 3.086127 0.000188 -0.203686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351771 0.000000 3 C 2.858914 2.509413 0.000000 4 C 2.436299 2.829590 1.462360 0.000000 5 C 1.451899 2.436304 2.457548 1.351771 0.000000 6 H 1.089578 2.136412 3.947307 3.395750 2.182194 7 H 2.134312 1.090125 3.482807 3.919605 3.439279 8 H 3.439276 3.919605 2.183436 1.090124 2.134312 9 H 2.182195 3.395754 3.458701 2.136413 1.089578 10 C 4.215587 3.761192 1.363712 2.460347 3.690319 11 H 4.857697 4.627659 2.142222 2.709850 4.046824 12 H 4.944125 4.252794 2.173640 3.453242 4.613339 13 C 3.690330 2.460349 2.462411 3.761219 4.215617 14 H 4.613336 3.453255 2.815104 4.252765 4.944106 15 H 4.046855 2.709855 3.449402 4.627717 4.857761 16 C 2.457552 1.462362 1.469710 2.509422 2.858925 17 S 4.735696 3.922177 2.786741 3.922331 4.735784 18 O 4.523836 3.955560 3.252974 3.956114 4.524117 19 O 6.058549 5.133755 3.880906 5.133885 6.058623 6 7 8 9 10 6 H 0.000000 7 H 2.494504 0.000000 8 H 4.307758 5.009536 0.000000 9 H 2.462150 4.307760 2.494508 0.000000 10 C 5.303406 4.631910 2.669491 4.591718 0.000000 11 H 5.918415 5.569762 2.471668 4.773171 1.083727 12 H 6.027974 4.962233 3.703448 5.565533 1.085709 13 C 4.591725 2.669483 4.631939 5.303439 2.860257 14 H 5.565536 3.703487 4.962189 6.027947 2.721538 15 H 4.773191 2.471633 5.569829 5.918491 3.924175 16 C 3.458704 2.183439 3.482813 3.947317 2.462406 17 S 5.702606 4.418546 4.418810 5.702751 2.425835 18 O 5.357182 4.449702 4.450608 5.357623 3.257307 19 O 7.038712 5.517997 5.518226 7.038839 3.139683 11 12 13 14 15 11 H 0.000000 12 H 1.796669 0.000000 13 C 3.924182 2.721528 0.000000 14 H 3.749255 2.177420 1.085705 0.000000 15 H 4.973227 3.749233 1.083730 1.796672 0.000000 16 C 3.449387 2.815125 1.363710 2.173632 2.142226 17 S 3.029363 2.477696 2.425891 2.477821 3.029401 18 O 3.661602 3.665957 3.256987 3.665815 3.661062 19 O 3.620915 2.716282 3.139705 2.716396 3.620904 16 17 18 19 16 C 0.000000 17 S 2.786707 0.000000 18 O 3.252728 1.419972 0.000000 19 O 3.880873 1.422544 2.580545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745837 0.6973093 0.6517752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1168095162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000263 0.000000 -0.000276 Rot= 1.000000 -0.000001 -0.000018 0.000000 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) = 0.318831178907E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.29D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024715 -0.000086380 0.000162486 2 6 -0.000145319 -0.000159821 0.000194479 3 6 0.000057649 0.000362265 -0.000337583 4 6 -0.000144592 0.000159702 0.000196698 5 6 -0.000024249 0.000085766 0.000163825 6 1 -0.000002652 0.000010637 0.000024525 7 1 -0.000021111 -0.000013902 0.000035118 8 1 -0.000021024 0.000013890 0.000035566 9 1 -0.000002553 -0.000010703 0.000024728 10 6 -0.002755206 0.002277187 -0.003665096 11 1 -0.000406182 0.000215628 -0.000585353 12 1 -0.000009607 0.000080149 0.000244061 13 6 -0.002753481 -0.002273657 -0.003662404 14 1 -0.000008888 -0.000080014 0.000244039 15 1 -0.000405681 -0.000213124 -0.000585020 16 6 0.000058463 -0.000361566 -0.000337345 17 16 0.006226617 -0.000010750 0.006803079 18 8 -0.000330812 0.000002816 0.001645946 19 8 0.000713344 0.000001878 -0.000601749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803079 RMS 0.001584438 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 = 0.000003105 at pt 14 Maximum DWI gradient std dev = 0.030886926 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.48854 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895480 -0.726748 0.427468 2 6 0 -1.848075 -1.415238 -0.075974 3 6 0 -0.695111 0.736883 -0.670272 4 6 0 -1.848300 1.415250 -0.075454 5 6 0 -2.895617 0.726413 0.427695 6 1 0 -3.763645 -1.231073 0.850714 7 1 0 -1.829707 -2.505288 -0.075507 8 1 0 -1.830124 2.505302 -0.074637 9 1 0 -3.763903 1.230445 0.851038 10 6 0 0.406825 1.438387 -1.049341 11 1 0 0.510071 2.497539 -0.845175 12 1 0 1.151805 1.089549 -1.757331 13 6 0 0.406912 -1.437686 -1.050207 14 1 0 1.151800 -1.088386 -1.758064 15 1 0 0.510269 -2.496940 -0.846633 16 6 0 -0.695037 -0.736476 -0.670638 17 16 0 1.792331 -0.000010 0.377961 18 8 0 1.374955 -0.000833 1.733343 19 8 0 3.088153 0.000191 -0.205313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350752 0.000000 3 C 2.861621 2.512796 0.000000 4 C 2.436734 2.830488 1.464183 0.000000 5 C 1.453160 2.436738 2.459241 1.350751 0.000000 6 H 1.089583 2.135901 3.949956 3.395491 2.182697 7 H 2.133556 1.090205 3.486076 3.920582 3.439951 8 H 3.439948 3.920581 2.184111 1.090204 2.133556 9 H 2.182698 3.395495 3.460560 2.135902 1.089582 10 C 4.215921 3.764996 1.360170 2.456538 3.687094 11 H 4.859364 4.632747 2.140785 2.706609 4.044230 12 H 4.944977 4.254433 2.171905 3.454768 4.613874 13 C 3.687107 2.456543 2.467298 3.765019 4.215947 14 H 4.613872 3.454781 2.815312 4.254406 4.944959 15 H 4.044261 2.706619 3.455671 4.632796 4.859421 16 C 2.459244 1.464186 1.473360 2.512804 2.861630 17 S 4.744067 3.932109 2.798065 3.932269 4.744156 18 O 4.524255 3.957536 3.256802 3.958081 4.524532 19 O 6.060753 5.136781 3.882266 5.136908 6.060825 6 7 8 9 10 6 H 0.000000 7 H 2.494318 0.000000 8 H 4.307584 5.010590 0.000000 9 H 2.461518 4.307586 2.494321 0.000000 10 C 5.303682 4.637133 2.663136 4.587990 0.000000 11 H 5.919732 5.576309 2.463798 4.769646 1.083580 12 H 6.028999 4.963950 3.705094 5.566654 1.085327 13 C 4.587999 2.663134 4.637157 5.303712 2.876073 14 H 5.566658 3.705131 4.963909 6.028974 2.727977 15 H 4.769670 2.463777 5.576365 5.919800 3.941902 16 C 3.460562 2.184113 3.486082 3.949964 2.467295 17 S 5.710331 4.427325 4.427597 5.710478 2.454751 18 O 5.357026 4.451303 4.452194 5.357459 3.279018 19 O 7.041189 5.520836 5.521060 7.041313 3.157580 11 12 13 14 15 11 H 0.000000 12 H 1.796187 0.000000 13 C 3.941912 2.727967 0.000000 14 H 3.755535 2.177935 1.085325 0.000000 15 H 4.994479 3.755508 1.083580 1.796188 0.000000 16 C 3.455662 2.815332 1.360169 2.171899 2.140787 17 S 3.062352 2.481306 2.454783 2.481419 3.062347 18 O 3.693053 3.663814 3.278689 3.663672 3.692494 19 O 3.645912 2.710148 3.157592 2.710258 3.645880 16 17 18 19 16 C 0.000000 17 S 2.798025 0.000000 18 O 3.256557 1.418190 0.000000 19 O 3.882234 1.421044 2.587168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593593 0.6951987 0.6503013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8047356971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000300 0.000000 -0.000325 Rot= 1.000000 0.000000 -0.000025 0.000000 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) = 0.238920240849E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029215 -0.000103928 0.000215423 2 6 -0.000209448 -0.000147576 0.000219145 3 6 0.000079454 0.000411680 -0.000428266 4 6 -0.000209249 0.000147541 0.000221130 5 6 -0.000028839 0.000103292 0.000216868 6 1 -0.000000943 0.000010469 0.000036227 7 1 -0.000023166 -0.000012980 0.000042661 8 1 -0.000023127 0.000012967 0.000043017 9 1 -0.000000860 -0.000010562 0.000036473 10 6 -0.003398416 0.002600269 -0.004496238 11 1 -0.000513894 0.000253034 -0.000738680 12 1 -0.000008059 0.000089612 0.000218282 13 6 -0.003396109 -0.002595570 -0.004494256 14 1 -0.000007993 -0.000089523 0.000218193 15 1 -0.000513558 -0.000252509 -0.000738312 16 6 0.000079794 -0.000410428 -0.000428008 17 16 0.007657944 -0.000008863 0.008425283 18 8 -0.000332323 0.000001731 0.002125025 19 8 0.000878008 0.000001344 -0.000693970 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425283 RMS 0.001944094 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 = 0.000002237 at pt 67 Maximum DWI gradient std dev = 0.016442462 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.73285 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895461 -0.727238 0.428096 2 6 0 -1.848944 -1.415575 -0.075230 3 6 0 -0.694479 0.738390 -0.671727 4 6 0 -1.849169 1.415587 -0.074705 5 6 0 -2.895596 0.726901 0.428327 6 1 0 -3.763682 -1.230805 0.852120 7 1 0 -1.830453 -2.505686 -0.074046 8 1 0 -1.830869 2.505701 -0.073165 9 1 0 -3.763938 1.230174 0.852453 10 6 0 0.395976 1.445793 -1.062762 11 1 0 0.491874 2.507816 -0.871025 12 1 0 1.154458 1.090548 -1.752380 13 6 0 0.396070 -1.445078 -1.063624 14 1 0 1.154454 -1.089383 -1.753115 15 1 0 0.492082 -2.507197 -0.872473 16 6 0 -0.694405 -0.737979 -0.672093 17 16 0 1.800972 -0.000019 0.387516 18 8 0 1.374312 -0.000830 1.738278 19 8 0 3.090179 0.000194 -0.206825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349941 0.000000 3 C 2.863913 2.515584 0.000000 4 C 2.437055 2.831162 1.465721 0.000000 5 C 1.454139 2.437058 2.460725 1.349941 0.000000 6 H 1.089580 2.135495 3.952195 3.395255 2.183068 7 H 2.132901 1.090269 3.488795 3.921318 3.440426 8 H 3.440423 3.921318 2.184730 1.090269 2.132901 9 H 2.183069 3.395259 3.462160 2.135496 1.089580 10 C 4.216430 3.768596 1.357358 2.453130 3.684373 11 H 4.860795 4.637426 2.139631 2.703252 4.041649 12 H 4.945773 4.256045 2.170345 3.455723 4.614181 13 C 3.684385 2.453137 2.471925 3.768615 4.216453 14 H 4.614178 3.455734 2.815796 4.256017 4.945754 15 H 4.041680 2.703265 3.461511 4.637469 4.860847 16 C 2.460728 1.465723 1.476370 2.515592 2.863921 17 S 4.752576 3.942058 2.809719 3.942222 4.752666 18 O 4.524954 3.959759 3.261053 3.960299 4.525227 19 O 6.063017 5.139714 3.883904 5.139839 6.063088 6 7 8 9 10 6 H 0.000000 7 H 2.494089 0.000000 8 H 4.307365 5.011387 0.000000 9 H 2.460979 4.307367 2.494092 0.000000 10 C 5.304122 4.642061 2.657358 4.584695 0.000000 11 H 5.920834 5.582436 2.455956 4.765992 1.083445 12 H 6.029943 4.965824 3.706022 5.567340 1.084927 13 C 4.584705 2.657359 4.642081 5.304148 2.890871 14 H 5.567343 3.706057 4.965784 6.029918 2.734774 15 H 4.766018 2.455944 5.582485 5.920896 3.958733 16 C 3.462163 2.184732 3.488800 3.952202 2.471925 17 S 5.718048 4.436064 4.436342 5.718196 2.483484 18 O 5.356967 4.453015 4.453898 5.357394 3.300861 19 O 7.043589 5.523558 5.523780 7.043709 3.175077 11 12 13 14 15 11 H 0.000000 12 H 1.795676 0.000000 13 C 3.958743 2.734765 0.000000 14 H 3.762571 2.179931 1.084926 0.000000 15 H 5.015013 3.762545 1.083445 1.795679 0.000000 16 C 3.461505 2.815817 1.357357 2.170339 2.139634 17 S 3.096272 2.487262 2.483496 2.487368 3.096240 18 O 3.725650 3.663897 3.300525 3.663757 3.725080 19 O 3.671583 2.706405 3.175081 2.706515 3.671540 16 17 18 19 16 C 0.000000 17 S 2.809673 0.000000 18 O 3.260808 1.416545 0.000000 19 O 3.883870 1.419611 2.593767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443455 0.6930014 0.6488443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4898438527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 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) = 0.147178997929E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.05D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041132 -0.000096926 0.000262774 2 6 -0.000242452 -0.000114281 0.000210169 3 6 0.000048192 0.000397753 -0.000486619 4 6 -0.000242500 0.000114300 0.000211847 5 6 -0.000040841 0.000096263 0.000264221 6 1 0.000001583 0.000009221 0.000046391 7 1 -0.000022806 -0.000010094 0.000045891 8 1 -0.000022802 0.000010085 0.000046198 9 1 0.000001660 -0.000009326 0.000046654 10 6 -0.003695969 0.002622658 -0.004947066 11 1 -0.000576801 0.000255368 -0.000831853 12 1 -0.000020991 0.000096455 0.000166886 13 6 -0.003694176 -0.002618238 -0.004945581 14 1 -0.000020912 -0.000096388 0.000166764 15 1 -0.000576523 -0.000254794 -0.000831483 16 6 0.000048602 -0.000396443 -0.000486394 17 16 0.008393934 -0.000007502 0.009311594 18 8 -0.000254346 0.000000953 0.002439295 19 8 0.000958282 0.000000935 -0.000689690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311594 RMS 0.002127499 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 = 0.000001582 at pt 45 Maximum DWI gradient std dev = 0.011130992 at pt 24 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.97716 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895504 -0.727621 0.428825 2 6 0 -1.849778 -1.415804 -0.074602 3 6 0 -0.694151 0.739630 -0.673201 4 6 0 -1.850003 1.415816 -0.074072 5 6 0 -2.895639 0.727282 0.429060 6 1 0 -3.763621 -1.230585 0.853755 7 1 0 -1.831140 -2.505964 -0.072594 8 1 0 -1.831556 2.505978 -0.071703 9 1 0 -3.763874 1.229950 0.854097 10 6 0 0.385378 1.452614 -1.076390 11 1 0 0.473167 2.517512 -0.897881 12 1 0 1.155850 1.091990 -1.749100 13 6 0 0.385476 -1.451888 -1.077248 14 1 0 1.155846 -1.090823 -1.749837 15 1 0 0.473383 -2.516873 -0.899319 16 6 0 -0.694075 -0.739216 -0.673567 17 16 0 1.809653 -0.000026 0.397202 18 8 0 1.373921 -0.000829 1.743464 19 8 0 3.092200 0.000196 -0.208179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349288 0.000000 3 C 2.865876 2.517875 0.000000 4 C 2.437273 2.831620 1.467029 0.000000 5 C 1.454903 2.437277 2.462048 1.349288 0.000000 6 H 1.089571 2.135169 3.954110 3.395031 2.183347 7 H 2.132322 1.090321 3.491040 3.921826 3.440741 8 H 3.440738 3.921826 2.185286 1.090321 2.132322 9 H 2.183348 3.395035 3.463561 2.135169 1.089570 10 C 4.217024 3.771913 1.355098 2.450087 3.682060 11 H 4.861993 4.641642 2.138685 2.699909 4.039127 12 H 4.946496 4.257556 2.168922 3.456260 4.614321 13 C 3.682072 2.450095 2.476208 3.771930 4.217045 14 H 4.614317 3.456270 2.816415 4.257529 4.946477 15 H 4.039157 2.699924 3.466854 4.641680 4.862041 16 C 2.462051 1.467031 1.478846 2.517881 2.865883 17 S 4.761187 3.952020 2.821681 3.952188 4.761278 18 O 4.525980 3.962291 3.265803 3.962828 4.526251 19 O 6.065319 5.142572 3.885803 5.142697 6.065389 6 7 8 9 10 6 H 0.000000 7 H 2.493831 0.000000 8 H 4.307117 5.011943 0.000000 9 H 2.460535 4.307119 2.493834 0.000000 10 C 5.304641 4.646602 2.652126 4.581774 0.000000 11 H 5.921725 5.588044 2.448357 4.762327 1.083318 12 H 6.030788 4.967702 3.706430 5.567706 1.084534 13 C 4.581785 2.652130 4.646619 5.304664 2.904503 14 H 5.567708 3.706461 4.967664 6.030763 2.741574 15 H 4.762353 2.448351 5.588088 5.921782 3.974409 16 C 3.463563 2.185288 3.491044 3.954117 2.476208 17 S 5.725740 4.444751 4.445035 5.725888 2.512010 18 O 5.357071 4.454906 4.455782 5.357493 3.322844 19 O 7.045907 5.526165 5.526386 7.046026 3.192208 11 12 13 14 15 11 H 0.000000 12 H 1.795199 0.000000 13 C 3.974418 2.741565 0.000000 14 H 3.769876 2.182814 1.084534 0.000000 15 H 5.034385 3.769852 1.083318 1.795203 0.000000 16 C 3.466850 2.816436 1.355098 2.168915 2.138688 17 S 3.130724 2.495309 2.512008 2.495411 3.130670 18 O 3.759003 3.666035 3.322501 3.665897 3.758424 19 O 3.697554 2.704793 3.192206 2.704903 3.697500 16 17 18 19 16 C 0.000000 17 S 2.821631 0.000000 18 O 3.265557 1.415022 0.000000 19 O 3.885768 1.418243 2.600268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295789 0.6907206 0.6474105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1739807321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 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) = 0.502923863678E-03 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.36D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000054234 -0.000079315 0.000304776 2 6 -0.000255990 -0.000075021 0.000184790 3 6 -0.000017115 0.000350975 -0.000532532 4 6 -0.000256174 0.000075071 0.000186222 5 6 -0.000054001 0.000078640 0.000306153 6 1 0.000004365 0.000007531 0.000054823 7 1 -0.000021272 -0.000006600 0.000046018 8 1 -0.000021289 0.000006595 0.000046287 9 1 0.000004438 -0.000007642 0.000055083 10 6 -0.003762735 0.002454540 -0.005136070 11 1 -0.000601833 0.000235032 -0.000875689 12 1 -0.000042355 0.000097502 0.000107812 13 6 -0.003761278 -0.002450327 -0.005134865 14 1 -0.000042294 -0.000097440 0.000107703 15 1 -0.000601607 -0.000234474 -0.000875349 16 6 -0.000016679 -0.000349650 -0.000532288 17 16 0.008637592 -0.000006393 0.009673042 18 8 -0.000119155 0.000000381 0.002630719 19 8 0.000981616 0.000000597 -0.000616635 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673042 RMS 0.002189242 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 = 0.000001115 at pt 45 Maximum DWI gradient std dev = 0.008602528 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22148 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895597 -0.727919 0.429666 2 6 0 -1.850595 -1.415936 -0.074074 3 6 0 -0.694120 0.740646 -0.674758 4 6 0 -1.850820 1.415948 -0.073541 5 6 0 -2.895732 0.727578 0.429904 6 1 0 -3.763463 -1.230412 0.855627 7 1 0 -1.831776 -2.506134 -0.071170 8 1 0 -1.832193 2.506148 -0.070271 9 1 0 -3.763714 1.229774 0.855977 10 6 0 0.374986 1.458790 -1.090235 11 1 0 0.454226 2.526446 -0.925469 12 1 0 1.156083 1.093606 -1.747440 13 6 0 0.375088 -1.458053 -1.091089 14 1 0 1.156079 -1.092437 -1.748179 15 1 0 0.454449 -2.525788 -0.926897 16 6 0 -0.694043 -0.740228 -0.675123 17 16 0 1.818349 -0.000032 0.407007 18 8 0 1.373847 -0.000828 1.748913 19 8 0 3.094216 0.000196 -0.209328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348759 0.000000 3 C 2.867566 2.519742 0.000000 4 C 2.437405 2.831885 1.468145 0.000000 5 C 1.455497 2.437408 2.463238 1.348758 0.000000 6 H 1.089556 2.134907 3.955757 3.394816 2.183558 7 H 2.131807 1.090364 3.492873 3.922129 3.440926 8 H 3.440924 3.922129 2.185775 1.090364 2.131807 9 H 2.183559 3.394820 3.464795 2.134907 1.089556 10 C 4.217643 3.774897 1.353270 2.447390 3.680093 11 H 4.862982 4.645369 2.137905 2.696707 4.036729 12 H 4.947106 4.258881 2.167598 3.456488 4.614326 13 C 3.680105 2.447398 2.480084 3.774911 4.217661 14 H 4.614321 3.456496 2.817031 4.258856 4.947087 15 H 4.036757 2.696722 3.471653 4.645403 4.863025 16 C 2.463240 1.468147 1.480874 2.519748 2.867573 17 S 4.769867 3.961992 2.833959 3.962163 4.769958 18 O 4.527387 3.965203 3.271154 3.965738 4.527655 19 O 6.067646 5.145375 3.887979 5.145501 6.067716 6 7 8 9 10 6 H 0.000000 7 H 2.493558 0.000000 8 H 4.306852 5.012282 0.000000 9 H 2.460186 4.306854 2.493560 0.000000 10 C 5.305181 4.650690 2.647437 4.579195 0.000000 11 H 5.922431 5.593076 2.441206 4.758774 1.083197 12 H 6.031496 4.969437 3.706476 5.567830 1.084154 13 C 4.579206 2.647443 4.650704 5.305201 2.916843 14 H 5.567830 3.706505 4.969402 6.031472 2.748045 15 H 4.758800 2.441205 5.593114 5.922482 3.988716 16 C 3.464796 2.185777 3.492877 3.955762 2.480085 17 S 5.733387 4.453383 4.453672 5.733536 2.540314 18 O 5.357405 4.457048 4.457920 5.357822 3.344992 19 O 7.048141 5.528669 5.528891 7.048258 3.209004 11 12 13 14 15 11 H 0.000000 12 H 1.794790 0.000000 13 C 3.988725 2.748038 0.000000 14 H 3.777004 2.186042 1.084154 0.000000 15 H 5.052234 3.776981 1.083196 1.794793 0.000000 16 C 3.471650 2.817051 1.353271 2.167591 2.137908 17 S 3.165346 2.505251 2.540300 2.505349 3.165275 18 O 3.792774 3.670107 3.344643 3.669970 3.792185 19 O 3.723485 2.705123 3.208996 2.705233 3.723422 16 17 18 19 16 C 0.000000 17 S 2.833904 0.000000 18 O 3.270907 1.413610 0.000000 19 O 3.887943 1.416935 2.606603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150761 0.6883557 0.6460033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8582470007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471778832036E-03 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.36D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.69D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063865 -0.000060293 0.000341404 2 6 -0.000259734 -0.000038825 0.000153740 3 6 -0.000099333 0.000294408 -0.000578791 4 6 -0.000259998 0.000038896 0.000154954 5 6 -0.000063671 0.000059615 0.000342686 6 1 0.000007133 0.000005784 0.000061683 7 1 -0.000019281 -0.000003337 0.000044047 8 1 -0.000019311 0.000003332 0.000044282 9 1 0.000007198 -0.000005896 0.000061933 10 6 -0.003683163 0.002172783 -0.005141114 11 1 -0.000596423 0.000200914 -0.000879922 12 1 -0.000065070 0.000090654 0.000049081 13 6 -0.003681975 -0.002168809 -0.005140075 14 1 -0.000065012 -0.000090573 0.000048987 15 1 -0.000596238 -0.000200390 -0.000879601 16 6 -0.000098894 -0.000293076 -0.000578524 17 16 0.008534927 -0.000005464 0.009661775 18 8 0.000054719 -0.000000037 0.002730457 19 8 0.000967990 0.000000314 -0.000497002 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661775 RMS 0.002168009 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= -0.0001887812 Current lowest Hessian eigenvalue = 0.0000549472 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 45 Maximum DWI gradient std dev = 0.007317366 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46580 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895726 -0.728151 0.430630 2 6 0 -1.851412 -1.415987 -0.073634 3 6 0 -0.694400 0.741473 -0.676467 4 6 0 -1.851638 1.416000 -0.073098 5 6 0 -2.895859 0.727809 0.430872 6 1 0 -3.763206 -1.230282 0.857756 7 1 0 -1.832370 -2.506213 -0.069787 8 1 0 -1.832788 2.506227 -0.068881 9 1 0 -3.763455 1.229640 0.858114 10 6 0 0.364768 1.464266 -1.104304 11 1 0 0.435327 2.534473 -0.953521 12 1 0 1.155235 1.095143 -1.747357 13 6 0 0.364873 -1.463518 -1.105155 14 1 0 1.155232 -1.093971 -1.748097 15 1 0 0.435556 -2.533797 -0.954940 16 6 0 -0.694321 -0.741052 -0.676831 17 16 0 1.827039 -0.000037 0.416920 18 8 0 1.374160 -0.000829 1.754639 19 8 0 3.096232 0.000197 -0.210228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348329 0.000000 3 C 2.869023 2.521254 0.000000 4 C 2.437467 2.831987 1.469095 0.000000 5 C 1.455961 2.437470 2.464307 1.348328 0.000000 6 H 1.089538 2.134696 3.957174 3.394611 2.183722 7 H 2.131349 1.090399 3.494353 3.922262 3.441013 8 H 3.441011 3.922262 2.186194 1.090399 2.131348 9 H 2.183722 3.394614 3.465883 2.134696 1.089538 10 C 4.218238 3.777512 1.351780 2.445030 3.678427 11 H 4.863795 4.648604 2.137262 2.693759 4.034524 12 H 4.947556 4.259936 2.166342 3.456499 4.614215 13 C 3.678438 2.445039 2.483510 3.777524 4.218254 14 H 4.614210 3.456506 2.817514 4.259912 4.947538 15 H 4.034550 2.693775 3.475880 4.648634 4.863833 16 C 2.464309 1.469097 1.482525 2.521259 2.869029 17 S 4.778581 3.971971 2.846574 3.972146 4.778673 18 O 4.529229 3.968572 3.277228 3.969105 4.529496 19 O 6.069988 5.148147 3.890471 5.148274 6.070057 6 7 8 9 10 6 H 0.000000 7 H 2.493284 0.000000 8 H 4.306584 5.012441 0.000000 9 H 2.459922 4.306587 2.493285 0.000000 10 C 5.305698 4.654283 2.643300 4.576938 0.000000 11 H 5.922987 5.597495 2.434693 4.755458 1.083078 12 H 6.032021 4.970895 3.706309 5.567772 1.083793 13 C 4.576948 2.643308 4.654295 5.305716 2.927784 14 H 5.567771 3.706335 4.970861 6.031997 2.753885 15 H 4.755483 2.434696 5.597529 5.923032 4.001478 16 C 3.465884 2.186196 3.494357 3.957179 2.483511 17 S 5.740964 4.461958 4.462252 5.741113 2.568373 18 O 5.358029 4.459519 4.460388 5.358441 3.367332 19 O 7.050288 5.531088 5.531312 7.050404 3.225487 11 12 13 14 15 11 H 0.000000 12 H 1.794468 0.000000 13 C 4.001486 2.753878 0.000000 14 H 3.783546 2.189115 1.083793 0.000000 15 H 5.068270 3.783526 1.083077 1.794472 0.000000 16 C 3.475877 2.817534 1.351781 2.166336 2.137265 17 S 3.199798 2.516909 2.568349 2.517005 3.199713 18 O 3.826655 3.676010 3.366978 3.675874 3.826058 19 O 3.749060 2.707238 3.225474 2.707347 3.748989 16 17 18 19 16 C 0.000000 17 S 2.846515 0.000000 18 O 3.276979 1.412300 0.000000 19 O 3.890433 1.415686 2.612707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008416 0.6859053 0.6446245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5432973686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142166774197E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000067951 -0.000043571 0.000373205 2 6 -0.000259014 -0.000010592 0.000121599 3 6 -0.000189907 0.000239188 -0.000630583 4 6 -0.000259329 0.000010683 0.000122631 5 6 -0.000067792 0.000042904 0.000374376 6 1 0.000009844 0.000004225 0.000067353 7 1 -0.000017229 -0.000000743 0.000040781 8 1 -0.000017268 0.000000739 0.000040988 9 1 0.000009903 -0.000004336 0.000067590 10 6 -0.003511000 0.001832384 -0.005017279 11 1 -0.000568034 0.000160334 -0.000853954 12 1 -0.000085793 0.000076679 -0.000004943 13 6 -0.003510018 -0.001828660 -0.005016325 14 1 -0.000085740 -0.000076582 -0.000005014 15 1 -0.000567882 -0.000159849 -0.000853657 16 6 -0.000189476 -0.000237873 -0.000630294 17 16 0.008193181 -0.000004647 0.009389245 18 8 0.000251444 -0.000000351 0.002763041 19 8 0.000932060 0.000000067 -0.000348758 ------------------------------------------------------------------- Cartesian Forces: Max 0.009389245 RMS 0.002091299 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 = 0.000000542 at pt 45 Maximum DWI gradient std dev = 0.006538301 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71012 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895874 -0.728333 0.431733 2 6 0 -1.852246 -1.415978 -0.073276 3 6 0 -0.695015 0.742143 -0.678402 4 6 0 -1.852473 1.415990 -0.072737 5 6 0 -2.896007 0.727989 0.431979 6 1 0 -3.762839 -1.230188 0.860173 7 1 0 -1.832933 -2.506223 -0.068456 8 1 0 -1.833352 2.506237 -0.067543 9 1 0 -3.763086 1.229542 0.860539 10 6 0 0.354708 1.468997 -1.118598 11 1 0 0.416735 2.541484 -0.981777 12 1 0 1.153369 1.096377 -1.748814 13 6 0 0.354815 -1.468239 -1.119446 14 1 0 1.153366 -1.095202 -1.749556 15 1 0 0.416968 -2.540790 -0.983188 16 6 0 -0.694936 -0.741718 -0.678765 17 16 0 1.835692 -0.000042 0.426926 18 8 0 1.374930 -0.000830 1.760663 19 8 0 3.098256 0.000197 -0.210833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347979 0.000000 3 C 2.870275 2.522468 0.000000 4 C 2.437478 2.831968 1.469901 0.000000 5 C 1.456322 2.437481 2.465260 1.347978 0.000000 6 H 1.089517 2.134528 3.958389 3.394418 2.183851 7 H 2.130945 1.090427 3.495536 3.922264 3.441030 8 H 3.441028 3.922264 2.186546 1.090427 2.130944 9 H 2.183852 3.394421 3.466837 2.134528 1.089516 10 C 4.218776 3.779739 1.350559 2.443007 3.677027 11 H 4.864472 4.651360 2.136739 2.691170 4.032583 12 H 4.947800 4.260643 2.165130 3.456367 4.614002 13 C 3.677037 2.443016 2.486454 3.779749 4.218789 14 H 4.613996 3.456373 2.817751 4.260619 4.947781 15 H 4.032607 2.691185 3.479519 4.651386 4.864506 16 C 2.465262 1.469902 1.483861 2.522472 2.870280 17 S 4.787291 3.981955 2.859558 3.982132 4.787383 18 O 4.531565 3.972486 3.284162 3.973018 4.531830 19 O 6.072334 5.150917 3.893329 5.151045 6.072403 6 7 8 9 10 6 H 0.000000 7 H 2.493022 0.000000 8 H 4.306326 5.012460 0.000000 9 H 2.459730 4.306328 2.493023 0.000000 10 C 5.306159 4.657353 2.639733 4.574992 0.000000 11 H 5.923438 5.601294 2.428982 4.752497 1.082957 12 H 6.032314 4.971953 3.706059 5.567584 1.083456 13 C 4.575002 2.639741 4.657363 5.306174 2.937236 14 H 5.567582 3.706083 4.971922 6.032291 2.758818 15 H 4.752520 2.428988 5.601323 5.923478 4.012556 16 C 3.466838 2.186548 3.495539 3.958392 2.486456 17 S 5.748436 4.470476 4.470774 5.748584 2.596157 18 O 5.358999 4.462405 4.463272 5.359408 3.389895 19 O 7.052341 5.533446 5.533672 7.052457 3.241676 11 12 13 14 15 11 H 0.000000 12 H 1.794244 0.000000 13 C 4.012563 2.758812 0.000000 14 H 3.789142 2.191579 1.083456 0.000000 15 H 5.082274 3.789123 1.082956 1.794248 0.000000 16 C 3.479517 2.817770 1.350559 2.165124 2.136741 17 S 3.233765 2.530128 2.596125 2.530221 3.233667 18 O 3.860372 3.683665 3.389536 3.683528 3.859768 19 O 3.773996 2.711012 3.241658 2.711119 3.773917 16 17 18 19 16 C 0.000000 17 S 2.859496 0.000000 18 O 3.283911 1.411084 0.000000 19 O 3.893289 1.414497 2.618520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868722 0.6833678 0.6432747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2294568884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232687582627E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.71D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065757 -0.000030341 0.000400893 2 6 -0.000256867 0.000007885 0.000089656 3 6 -0.000283272 0.000190213 -0.000688512 4 6 -0.000257209 -0.000007777 0.000090538 5 6 -0.000065630 0.000029695 0.000401950 6 1 0.000012574 0.000002987 0.000072225 7 1 -0.000015383 0.000001027 0.000036731 8 1 -0.000015427 -0.000001030 0.000036912 9 1 0.000012624 -0.000003095 0.000072442 10 6 -0.003282285 0.001472883 -0.004804037 11 1 -0.000523669 0.000118834 -0.000806268 12 1 -0.000102876 0.000057508 -0.000052006 13 6 -0.003281460 -0.001469420 -0.004803117 14 1 -0.000102827 -0.000057397 -0.000052051 15 1 -0.000523545 -0.000118392 -0.000805995 16 6 -0.000282857 -0.000188923 -0.000688218 17 16 0.007691796 -0.000003917 0.008937759 18 8 0.000457763 -0.000000589 0.002747295 19 8 0.000884304 -0.000000152 -0.000186197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008937759 RMS 0.001978942 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 = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006034990 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.95443 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896024 -0.728477 0.432996 2 6 0 -1.853114 -1.415928 -0.073002 3 6 0 -0.696002 0.742681 -0.680638 4 6 0 -1.853342 1.415941 -0.072461 5 6 0 -2.896157 0.728130 0.433244 6 1 0 -3.762344 -1.230122 0.862925 7 1 0 -1.833477 -2.506184 -0.067191 8 1 0 -1.833898 2.506198 -0.066271 9 1 0 -3.762590 1.229472 0.863298 10 6 0 0.344801 1.472948 -1.133106 11 1 0 0.398697 2.547407 -1.009985 12 1 0 1.150533 1.097112 -1.751777 13 6 0 0.344911 -1.472180 -1.133952 14 1 0 1.150531 -1.095933 -1.752520 15 1 0 0.398935 -2.546695 -1.011388 16 6 0 -0.695921 -0.742252 -0.681001 17 16 0 1.844278 -0.000046 0.437005 18 8 0 1.376234 -0.000831 1.767011 19 8 0 3.100297 0.000196 -0.211094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347696 0.000000 3 C 2.871338 2.523435 0.000000 4 C 2.437457 2.831869 1.470577 0.000000 5 C 1.456607 2.437460 2.466096 1.347695 0.000000 6 H 1.089494 2.134394 3.959418 3.394242 2.183954 7 H 2.130595 1.090448 3.496468 3.922179 3.441004 8 H 3.441002 3.922179 2.186835 1.090448 2.130595 9 H 2.183955 3.394245 3.467660 2.134395 1.089493 10 C 4.219229 3.781569 1.349551 2.441323 3.675870 11 H 4.865058 4.653667 2.136322 2.689024 4.030973 12 H 4.947790 4.260933 2.163943 3.456157 4.613693 13 C 3.675878 2.441331 2.488896 3.781577 4.219241 14 H 4.613687 3.456162 2.817643 4.260911 4.947772 15 H 4.030995 2.689039 3.482568 4.653689 4.865087 16 C 2.466097 1.470578 1.484933 2.523439 2.871342 17 S 4.795946 3.991934 2.872941 3.992114 4.796038 18 O 4.534452 3.977038 3.292105 3.977570 4.534715 19 O 6.074675 5.153713 3.896618 5.153842 6.074744 6 7 8 9 10 6 H 0.000000 7 H 2.492785 0.000000 8 H 4.306088 5.012382 0.000000 9 H 2.459594 4.306090 2.492785 0.000000 10 C 5.306540 4.659889 2.636754 4.573355 0.000000 11 H 5.923831 5.604484 2.424206 4.749995 1.082832 12 H 6.032333 4.972513 3.705844 5.567307 1.083148 13 C 4.573363 2.636763 4.659897 5.306552 2.945128 14 H 5.567305 3.705866 4.972484 6.032310 2.762612 15 H 4.750016 2.424214 5.604509 5.923865 4.021850 16 C 3.467661 2.186836 3.496471 3.959421 2.488898 17 S 5.755754 4.478931 4.479233 5.755902 2.623622 18 O 5.360364 4.465795 4.466662 5.360770 3.412705 19 O 7.054292 5.535772 5.536000 7.054406 3.257585 11 12 13 14 15 11 H 0.000000 12 H 1.794120 0.000000 13 C 4.021857 2.762606 0.000000 14 H 3.793486 2.193045 1.083148 0.000000 15 H 5.094102 3.793469 1.082831 1.794125 0.000000 16 C 3.482567 2.817661 1.349552 2.163938 2.136324 17 S 3.266956 2.544761 2.623583 2.544852 3.266846 18 O 3.893687 3.693006 3.412342 3.692869 3.893075 19 O 3.798045 2.716341 3.257561 2.716446 3.797957 16 17 18 19 16 C 0.000000 17 S 2.872876 0.000000 18 O 3.291852 1.409957 0.000000 19 O 3.896576 1.413370 2.623984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731600 0.6807420 0.6419537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9168279660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317547437260E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-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 -0.000057319 -0.000020659 0.000425174 2 6 -0.000255028 0.000017013 0.000057517 3 6 -0.000374724 0.000149091 -0.000750322 4 6 -0.000255387 -0.000016888 0.000058279 5 6 -0.000057228 0.000020043 0.000426115 6 1 0.000015415 0.000002109 0.000076597 7 1 -0.000013916 0.000001995 0.000032111 8 1 -0.000013963 -0.000001994 0.000032269 9 1 0.000015458 -0.000002214 0.000076792 10 6 -0.003022299 0.001122793 -0.004530684 11 1 -0.000469598 0.000080342 -0.000744254 12 1 -0.000115673 0.000035594 -0.000090943 13 6 -0.003021586 -0.001119594 -0.004529773 14 1 -0.000115629 -0.000035474 -0.000090961 15 1 -0.000469496 -0.000079940 -0.000744006 16 6 -0.000374331 -0.000147842 -0.000750031 17 16 0.007090617 -0.000003253 0.008369397 18 8 0.000662734 -0.000000774 0.002697329 19 8 0.000831956 -0.000000349 -0.000020606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008369397 RMS 0.001845500 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 = 0.000000241 at pt 45 Maximum DWI gradient std dev = 0.005664250 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 2.19874 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896156 -0.728591 0.434439 2 6 0 -1.854034 -1.415861 -0.072823 3 6 0 -0.697395 0.743109 -0.683249 4 6 0 -1.854264 1.415874 -0.072279 5 6 0 -2.896289 0.728243 0.434691 6 1 0 -3.761694 -1.230076 0.866068 7 1 0 -1.834022 -2.506118 -0.066014 8 1 0 -1.834445 2.506132 -0.065088 9 1 0 -3.761938 1.229422 0.866448 10 6 0 0.335053 1.476100 -1.147804 11 1 0 0.381437 2.552209 -1.037901 12 1 0 1.146778 1.097193 -1.756200 13 6 0 0.335165 -1.475322 -1.148647 14 1 0 1.146777 -1.096010 -1.756941 15 1 0 0.381679 -2.551481 -1.039296 16 6 0 -0.697313 -0.742675 -0.683611 17 16 0 1.852756 -0.000050 0.447130 18 8 0 1.378147 -0.000834 1.773705 19 8 0 3.102367 0.000195 -0.210966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347469 0.000000 3 C 2.872225 2.524199 0.000000 4 C 2.437423 2.831735 1.471137 0.000000 5 C 1.456834 2.437426 2.466809 1.347469 0.000000 6 H 1.089470 2.134290 3.960273 3.394088 2.184038 7 H 2.130302 1.090462 3.497195 3.922049 3.440960 8 H 3.440958 3.922049 2.187066 1.090462 2.130301 9 H 2.184039 3.394090 3.468355 2.134290 1.089470 10 C 4.219582 3.783005 1.348717 2.439977 3.674936 11 H 4.865599 4.655565 2.136001 2.687386 4.029748 12 H 4.947495 4.260760 2.162770 3.455922 4.613298 13 C 3.674943 2.439985 2.490825 3.783012 4.219591 14 H 4.613291 3.455926 2.817116 4.260739 4.947477 15 H 4.029768 2.687400 3.485038 4.655584 4.865624 16 C 2.466809 1.471137 1.485784 2.524202 2.872228 17 S 4.804487 4.001895 2.886747 4.002077 4.804580 18 O 4.537944 3.982332 3.301204 3.982863 4.538206 19 O 6.077003 5.156570 3.900406 5.156702 6.077072 6 7 8 9 10 6 H 0.000000 7 H 2.492585 0.000000 8 H 4.305879 5.012250 0.000000 9 H 2.459498 4.305881 2.492585 0.000000 10 C 5.306826 4.661890 2.634380 4.572024 0.000000 11 H 5.924214 5.607093 2.420458 4.748039 1.082701 12 H 6.032045 4.972499 3.705760 5.566980 1.082873 13 C 4.572031 2.634389 4.661897 5.306836 2.951422 14 H 5.566977 3.705779 4.972472 6.032022 2.765085 15 H 4.748058 2.420467 5.607115 5.924243 4.029313 16 C 3.468356 2.187067 3.497197 3.960275 2.490827 17 S 5.762856 4.487318 4.487623 5.763004 2.650708 18 O 5.362165 4.469792 4.470658 5.362567 3.435782 19 O 7.056125 5.538100 5.538331 7.056239 3.273223 11 12 13 14 15 11 H 0.000000 12 H 1.794094 0.000000 13 C 4.029319 2.765081 0.000000 14 H 3.796349 2.193204 1.082873 0.000000 15 H 5.103691 3.796334 1.082700 1.794098 0.000000 16 C 3.485038 2.817132 1.348718 2.162765 2.136004 17 S 3.299109 2.560665 2.650663 2.560754 3.298989 18 O 3.926396 3.703974 3.435414 3.703837 3.925777 19 O 3.821002 2.723138 3.273195 2.723240 3.820907 16 17 18 19 16 C 0.000000 17 S 2.886679 0.000000 18 O 3.300949 1.408920 0.000000 19 O 3.900361 1.412310 2.629041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596942 0.6780290 0.6406606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6053703540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396141647838E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.79D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043174 -0.000014094 0.000446572 2 6 -0.000254427 0.000018585 0.000024159 3 6 -0.000459799 0.000115753 -0.000812177 4 6 -0.000254788 -0.000018443 0.000024822 5 6 -0.000043117 0.000013513 0.000447399 6 1 0.000018452 0.000001570 0.000080646 7 1 -0.000012967 0.000002305 0.000026939 8 1 -0.000013016 -0.000002303 0.000027076 9 1 0.000018487 -0.000001671 0.000080818 10 6 -0.002749523 0.000802561 -0.004219559 11 1 -0.000411266 0.000047339 -0.000674265 12 1 -0.000124065 0.000013378 -0.000121269 13 6 -0.002748896 -0.000799629 -0.004218650 14 1 -0.000124022 -0.000013250 -0.000121260 15 1 -0.000411181 -0.000046980 -0.000674040 16 6 -0.000459425 -0.000114541 -0.000811899 17 16 0.006435697 -0.000002650 0.007731963 18 8 0.000857476 -0.000000918 0.002623449 19 8 0.000779554 -0.000000524 0.000139277 ------------------------------------------------------------------- Cartesian Forces: Max 0.007731963 RMS 0.001701798 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005335132 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.44304 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896247 -0.728684 0.436089 2 6 0 -1.855026 -1.415795 -0.072760 3 6 0 -0.699228 0.743444 -0.686304 4 6 0 -1.855257 1.415809 -0.072214 5 6 0 -2.896379 0.728334 0.436343 6 1 0 -3.760854 -1.230041 0.869666 7 1 0 -1.834591 -2.506045 -0.064965 8 1 0 -1.835016 2.506060 -0.064035 9 1 0 -3.761098 1.229383 0.870054 10 6 0 0.325475 1.478457 -1.162649 11 1 0 0.365136 2.555904 -1.065293 12 1 0 1.142166 1.096520 -1.762008 13 6 0 0.325589 -1.477669 -1.163489 14 1 0 1.142166 -1.095331 -1.762748 15 1 0 0.365381 -2.555160 -1.066681 16 6 0 -0.699145 -0.743007 -0.686665 17 16 0 1.861077 -0.000053 0.457262 18 8 0 1.380745 -0.000836 1.780768 19 8 0 3.104482 0.000193 -0.210404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.872946 2.524800 0.000000 4 C 2.437392 2.831603 1.471591 0.000000 5 C 1.457018 2.437394 2.467395 1.347289 0.000000 6 H 1.089447 2.134210 3.960965 3.393960 2.184106 7 H 2.130066 1.090470 3.497755 3.921915 3.440917 8 H 3.440915 3.921915 2.187246 1.090470 2.130065 9 H 2.184106 3.393962 3.468924 2.134210 1.089447 10 C 4.219826 3.784064 1.348023 2.438968 3.674208 11 H 4.866137 4.657106 2.135770 2.686293 4.028946 12 H 4.946896 4.260099 2.161605 3.455704 4.612825 13 C 3.674215 2.438975 2.492248 3.784069 4.219833 14 H 4.612818 3.455708 2.816125 4.260079 4.946878 15 H 4.028963 2.686306 3.486957 4.657122 4.866158 16 C 2.467395 1.471592 1.486451 2.524803 2.872948 17 S 4.812845 4.011816 2.900982 4.012000 4.812938 18 O 4.542090 3.988469 3.311598 3.989001 4.542351 19 O 6.079305 5.159523 3.904755 5.159658 6.079375 6 7 8 9 10 6 H 0.000000 7 H 2.492431 0.000000 8 H 4.305705 5.012105 0.000000 9 H 2.459425 4.305707 2.492431 0.000000 10 C 5.307010 4.663374 2.632612 4.570995 0.000000 11 H 5.924631 5.609170 2.417783 4.746686 1.082563 12 H 6.031435 4.971872 3.705878 5.566633 1.082632 13 C 4.571002 2.632620 4.663379 5.307018 2.956126 14 H 5.566629 3.705896 4.971847 6.031413 2.766133 15 H 4.746704 2.417793 5.609188 5.924655 4.034956 16 C 3.468924 2.187248 3.497757 3.960966 2.492250 17 S 5.769667 4.495629 4.495938 5.769815 2.677346 18 O 5.364428 4.474504 4.475370 5.364829 3.459134 19 O 7.057823 5.540471 5.540706 7.057937 3.288603 11 12 13 14 15 11 H 0.000000 12 H 1.794154 0.000000 13 C 4.034961 2.766129 0.000000 14 H 3.797597 2.191852 1.082632 0.000000 15 H 5.111064 3.797583 1.082563 1.794158 0.000000 16 C 3.486957 2.816141 1.348024 2.161600 2.135773 17 S 3.330005 2.577687 2.677295 2.577773 3.329877 18 O 3.958339 3.716500 3.458762 3.716362 3.957713 19 O 3.842721 2.731316 3.288570 2.731415 3.842618 16 17 18 19 16 C 0.000000 17 S 2.900911 0.000000 18 O 3.311341 1.407972 0.000000 19 O 3.904708 1.411323 2.633635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464617 0.6752322 0.6393940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2949664494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468297675894E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-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 -0.000024235 -0.000010001 0.000465361 2 6 -0.000255365 0.000015072 -0.000011394 3 6 -0.000534332 0.000089430 -0.000869512 4 6 -0.000255724 -0.000014914 -0.000010814 5 6 -0.000024210 0.000009460 0.000466081 6 1 0.000021707 0.000001311 0.000084394 7 1 -0.000012644 0.000002149 0.000021123 8 1 -0.000012693 -0.000002144 0.000021244 9 1 0.000021734 -0.000001407 0.000084545 10 6 -0.002477784 0.000526011 -0.003888402 11 1 -0.000353154 0.000021060 -0.000601453 12 1 -0.000128299 -0.000006940 -0.000143050 13 6 -0.002477210 -0.000523339 -0.003887489 14 1 -0.000128259 0.000007072 -0.000143021 15 1 -0.000353080 -0.000020741 -0.000601251 16 6 -0.000533985 -0.000088268 -0.000869257 17 16 0.005762739 -0.000002102 0.007062963 18 8 0.001034917 -0.000001032 0.002533261 19 8 0.000729878 -0.000000677 0.000286673 ------------------------------------------------------------------- Cartesian Forces: Max 0.007062963 RMS 0.001555890 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004998899 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.68733 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896270 -0.728762 0.437971 2 6 0 -1.856108 -1.415746 -0.072845 3 6 0 -0.701523 0.743704 -0.689859 4 6 0 -1.856340 1.415760 -0.072297 5 6 0 -2.896402 0.728409 0.438227 6 1 0 -3.759786 -1.230011 0.873787 7 1 0 -1.835219 -2.505981 -0.064107 8 1 0 -1.835647 2.505996 -0.063170 9 1 0 -3.760028 1.229349 0.874181 10 6 0 0.316081 1.480052 -1.177584 11 1 0 0.349919 2.558549 -1.091954 12 1 0 1.136773 1.095056 -1.769098 13 6 0 0.316197 -1.479253 -1.178420 14 1 0 1.136774 -1.093862 -1.769836 15 1 0 0.350168 -2.557788 -1.093333 16 6 0 -0.701438 -0.743262 -0.690219 17 16 0 1.869191 -0.000056 0.467360 18 8 0 1.384092 -0.000839 1.788216 19 8 0 3.106652 0.000191 -0.209370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.873511 2.525272 0.000000 4 C 2.437376 2.831506 1.471953 0.000000 5 C 1.457171 2.437377 2.467855 1.347150 0.000000 6 H 1.089425 2.134150 3.961504 3.393860 2.184160 7 H 2.129887 1.090471 3.498183 3.921807 3.440891 8 H 3.440890 3.921807 2.187384 1.090471 2.129886 9 H 2.184160 3.393862 3.469370 2.134151 1.089425 10 C 4.219961 3.784772 1.347443 2.438280 3.673672 11 H 4.866705 4.658343 2.135620 2.685749 4.028581 12 H 4.945998 4.258960 2.160449 3.455534 4.612290 13 C 3.673677 2.438286 2.493188 3.784776 4.219967 14 H 4.612283 3.455537 2.814665 4.258941 4.945981 15 H 4.028596 2.685761 3.488366 4.658356 4.866723 16 C 2.467855 1.471954 1.486966 2.525273 2.873513 17 S 4.820943 4.021673 2.915631 4.021859 4.821036 18 O 4.546925 3.995548 3.323400 3.996082 4.547186 19 O 6.081570 5.162607 3.909716 5.162744 6.081640 6 7 8 9 10 6 H 0.000000 7 H 2.492329 0.000000 8 H 4.305572 5.011978 0.000000 9 H 2.459360 4.305574 2.492328 0.000000 10 C 5.307095 4.664374 2.631428 4.570259 0.000000 11 H 5.925116 5.610772 2.416165 4.745959 1.082420 12 H 6.030512 4.970634 3.706241 5.566294 1.082426 13 C 4.570264 2.631436 4.664379 5.307101 2.959306 14 H 5.566290 3.706257 4.970611 6.030491 2.765743 15 H 4.745974 2.416176 5.610787 5.925136 4.038863 16 C 3.469370 2.187385 3.498185 3.961505 2.493190 17 S 5.776102 4.503862 4.504174 5.776249 2.703462 18 O 5.367171 4.480045 4.480912 5.367570 3.482766 19 O 7.059363 5.542932 5.543172 7.059477 3.303742 11 12 13 14 15 11 H 0.000000 12 H 1.794289 0.000000 13 C 4.038869 2.765740 0.000000 14 H 3.797205 2.188918 1.082426 0.000000 15 H 5.116337 3.797194 1.082419 1.794293 0.000000 16 C 3.488366 2.814679 1.347444 2.160444 2.135622 17 S 3.359480 2.595660 2.703406 2.595745 3.359344 18 O 3.989406 3.730501 3.482389 3.730361 3.988773 19 O 3.863124 2.740786 3.303703 2.740880 3.863012 16 17 18 19 16 C 0.000000 17 S 2.915558 0.000000 18 O 3.323141 1.407118 0.000000 19 O 3.909667 1.410416 2.637719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334466 0.6723585 0.6381517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9854328491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534148682499E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-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 -0.000001706 -0.000007692 0.000481451 2 6 -0.000257684 0.000009054 -0.000049535 3 6 -0.000594904 0.000068989 -0.000918009 4 6 -0.000258036 -0.000008879 -0.000049022 5 6 -0.000001709 0.000007194 0.000482075 6 1 0.000025145 0.000001254 0.000087740 7 1 -0.000013004 0.000001720 0.000014597 8 1 -0.000013052 -0.000001712 0.000014703 9 1 0.000025166 -0.000001345 0.000087869 10 6 -0.002217288 0.000301003 -0.003551380 11 1 -0.000298676 0.000001725 -0.000529845 12 1 -0.000128887 -0.000023655 -0.000156751 13 6 -0.002216752 -0.000298581 -0.003550477 14 1 -0.000128849 0.000023786 -0.000156703 15 1 -0.000298609 -0.000001443 -0.000529662 16 6 -0.000594579 -0.000067878 -0.000917772 17 16 0.005099445 -0.000001607 0.006391888 18 8 0.001189764 -0.000001124 0.002432226 19 8 0.000684214 -0.000000810 0.000416610 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391888 RMS 0.001413634 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004636021 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.93162 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896198 -0.728829 0.440108 2 6 0 -1.857300 -1.415724 -0.073117 3 6 0 -0.704285 0.743902 -0.693954 4 6 0 -1.857534 1.415739 -0.072567 5 6 0 -2.896330 0.728474 0.440367 6 1 0 -3.758446 -1.229980 0.878490 7 1 0 -1.835949 -2.505938 -0.063519 8 1 0 -1.836379 2.505953 -0.062577 9 1 0 -3.758688 1.229314 0.878891 10 6 0 0.306884 1.480953 -1.192538 11 1 0 0.335842 2.560246 -1.117706 12 1 0 1.130695 1.092840 -1.777328 13 6 0 0.307002 -1.480144 -1.193370 14 1 0 1.130697 -1.091639 -1.778063 15 1 0 0.336094 -2.559470 -1.119077 16 6 0 -0.704199 -0.743456 -0.694312 17 16 0 1.877043 -0.000058 0.477373 18 8 0 1.388245 -0.000843 1.796056 19 8 0 3.108892 0.000188 -0.207836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347046 0.000000 3 C 2.873937 2.525642 0.000000 4 C 2.437382 2.831463 1.472232 0.000000 5 C 1.457303 2.437383 2.468194 1.347046 0.000000 6 H 1.089406 2.134107 3.961905 3.393790 2.184203 7 H 2.129762 1.090466 3.498510 3.921747 3.440891 8 H 3.440890 3.921747 2.187486 1.090465 2.129761 9 H 2.184203 3.393791 3.469703 2.134107 1.089405 10 C 4.220000 3.785172 1.346957 2.437887 3.673307 11 H 4.867327 4.659332 2.135541 2.685723 4.028637 12 H 4.944832 4.257387 2.159308 3.455428 4.611710 13 C 3.673311 2.437893 2.493692 3.785175 4.220003 14 H 4.611702 3.455431 2.812769 4.257369 4.944815 15 H 4.028649 2.685734 3.489325 4.659343 4.867341 16 C 2.468194 1.472233 1.487359 2.525643 2.873937 17 S 4.828698 4.031435 2.930655 4.031623 4.828791 18 O 4.552473 4.003655 3.336686 4.004190 4.552733 19 O 6.083782 5.165852 3.915322 5.165992 6.083853 6 7 8 9 10 6 H 0.000000 7 H 2.492277 0.000000 8 H 4.305480 5.011892 0.000000 9 H 2.459294 4.305481 2.492277 0.000000 10 C 5.307092 4.664945 2.630782 4.569794 0.000000 11 H 5.925691 5.611970 2.415530 4.745835 1.082272 12 H 6.029309 4.968835 3.706856 5.565985 1.082255 13 C 4.569798 2.630790 4.664948 5.307095 2.961096 14 H 5.565980 3.706871 4.968813 6.029288 2.764008 15 H 4.745848 2.415541 5.611982 5.925707 4.041196 16 C 3.469703 2.187487 3.498511 3.961905 2.493694 17 S 5.782071 4.512018 4.512332 5.782217 2.728992 18 O 5.370394 4.486529 4.487398 5.370791 3.506673 19 O 7.060719 5.545534 5.545779 7.060834 3.318667 11 12 13 14 15 11 H 0.000000 12 H 1.794484 0.000000 13 C 4.041201 2.764005 0.000000 14 H 3.795278 2.184480 1.082255 0.000000 15 H 5.119716 3.795268 1.082272 1.794487 0.000000 16 C 3.489326 2.812782 1.346958 2.159304 2.135543 17 S 3.387438 2.614411 2.728931 2.614493 3.387295 18 O 4.019545 3.745871 3.506292 3.745730 4.018905 19 O 3.882212 2.751447 3.318621 2.751537 3.882090 16 17 18 19 16 C 0.000000 17 S 2.930580 0.000000 18 O 3.336425 1.406360 0.000000 19 O 3.915269 1.409597 2.641252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206293 0.6694179 0.6369307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6765346180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000407 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594028566582E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000023035 -0.000006601 0.000494358 2 6 -0.000260944 0.000002746 -0.000089708 3 6 -0.000639277 0.000053309 -0.000954267 4 6 -0.000261285 -0.000002555 -0.000089254 5 6 0.000023005 0.000006143 0.000494892 6 1 0.000028677 0.000001325 0.000090483 7 1 -0.000014025 0.000001190 0.000007411 8 1 -0.000014071 -0.000001180 0.000007504 9 1 0.000028692 -0.000001410 0.000090593 10 6 -0.001975212 0.000129835 -0.003219723 11 1 -0.000250106 -0.000011218 -0.000462299 12 1 -0.000126435 -0.000035733 -0.000163301 13 6 -0.001974696 -0.000127647 -0.003218837 14 1 -0.000126397 0.000035862 -0.000163239 15 1 -0.000250044 0.000011465 -0.000462137 16 6 -0.000638974 -0.000052251 -0.000954051 17 16 0.004466817 -0.000001161 0.005741570 18 8 0.001318486 -0.000001197 0.002324239 19 8 0.000642754 -0.000000924 0.000525766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005741570 RMS 0.001279082 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004249458 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.17591 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896005 -0.728888 0.442519 2 6 0 -1.858619 -1.415733 -0.073620 3 6 0 -0.707503 0.744052 -0.698606 4 6 0 -1.858855 1.415749 -0.073068 5 6 0 -2.896138 0.728532 0.442781 6 1 0 -3.756795 -1.229946 0.883823 7 1 0 -1.836828 -2.505921 -0.063298 8 1 0 -1.837261 2.505938 -0.062351 9 1 0 -3.757036 1.229275 0.884230 10 6 0 0.297888 1.481257 -1.207435 11 1 0 0.322886 2.561135 -1.142412 12 1 0 1.124040 1.089981 -1.786528 13 6 0 0.298009 -1.480438 -1.208263 14 1 0 1.124045 -1.088773 -1.787259 15 1 0 0.323142 -2.560345 -1.143775 16 6 0 -0.707415 -0.743601 -0.698964 17 16 0 1.884586 -0.000060 0.487255 18 8 0 1.393238 -0.000848 1.804288 19 8 0 3.111209 0.000185 -0.205787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346969 0.000000 3 C 2.874241 2.525935 0.000000 4 C 2.437412 2.831481 1.472442 0.000000 5 C 1.457420 2.437413 2.468426 1.346968 0.000000 6 H 1.089388 2.134077 3.962188 3.393747 2.184235 7 H 2.129684 1.090455 3.498760 3.921744 3.440921 8 H 3.440920 3.921745 2.187559 1.090455 2.129683 9 H 2.184236 3.393748 3.469937 2.134077 1.089388 10 C 4.219958 3.785315 1.346547 2.437749 3.673092 11 H 4.868009 4.660124 2.135522 2.686149 4.029067 12 H 4.943450 4.255457 2.158191 3.455391 4.611105 13 C 3.673096 2.437754 2.493824 3.785317 4.219960 14 H 4.611098 3.455393 2.810512 4.255440 4.943434 15 H 4.029078 2.686159 3.489905 4.660133 4.868021 16 C 2.468426 1.472443 1.487652 2.525935 2.874241 17 S 4.836035 4.041076 2.945996 4.041265 4.836128 18 O 4.558734 4.012856 3.351487 4.013392 4.558995 19 O 6.085924 5.169283 3.921577 5.169426 6.085996 6 7 8 9 10 6 H 0.000000 7 H 2.492272 0.000000 8 H 4.305425 5.011859 0.000000 9 H 2.459221 4.305427 2.492272 0.000000 10 C 5.307018 4.665153 2.630599 4.569570 0.000000 11 H 5.926358 5.612835 2.415743 4.746250 1.082123 12 H 6.027884 4.966566 3.707698 5.565721 1.082115 13 C 4.569573 2.630606 4.665156 5.307020 2.961695 14 H 5.565716 3.707711 4.966547 6.027864 2.761121 15 H 4.746261 2.415753 5.612845 5.926371 4.042182 16 C 3.469937 2.187561 3.498761 3.962188 2.493826 17 S 5.787492 4.520108 4.520424 5.787637 2.753886 18 O 5.374084 4.494062 4.494935 5.374479 3.530850 19 O 7.061866 5.548328 5.548579 7.061982 3.333414 11 12 13 14 15 11 H 0.000000 12 H 1.794722 0.000000 13 C 4.042186 2.761118 0.000000 14 H 3.792033 2.178755 1.082115 0.000000 15 H 5.121480 3.792025 1.082122 1.794725 0.000000 16 C 3.489906 2.810524 1.346548 2.158187 2.135524 17 S 3.413860 2.633764 2.753820 2.633844 3.413712 18 O 4.048759 3.762491 3.530464 3.762347 4.048111 19 O 3.900061 2.763194 3.333361 2.763278 3.899930 16 17 18 19 16 C 0.000000 17 S 2.945918 0.000000 18 O 3.351223 1.405702 0.000000 19 O 3.921521 1.408870 2.644207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079873 0.6664231 0.6357269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3679942815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648387036767E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048516 -0.000006299 0.000503266 2 6 -0.000264506 -0.000002300 -0.000130424 3 6 -0.000666742 0.000041379 -0.000976279 4 6 -0.000264831 0.000002504 -0.000130023 5 6 0.000048467 0.000005882 0.000503723 6 1 0.000032165 0.000001463 0.000092388 7 1 -0.000015593 0.000000686 -0.000000202 8 1 -0.000015637 -0.000000673 -0.000000121 9 1 0.000032174 -0.000001544 0.000092481 10 6 -0.001755869 0.000009799 -0.002902014 11 1 -0.000208614 -0.000018782 -0.000400610 12 1 -0.000121678 -0.000042887 -0.000163943 13 6 -0.001755366 -0.000007827 -0.002901155 14 1 -0.000121639 0.000043013 -0.000163873 15 1 -0.000208554 0.000018999 -0.000400465 16 6 -0.000666456 -0.000040374 -0.000976084 17 16 0.003879964 -0.000000761 0.005128973 18 8 0.001419273 -0.000001258 0.002212031 19 8 0.000604926 -0.000001020 0.000612330 ------------------------------------------------------------------- Cartesian Forces: Max 0.005128973 RMS 0.001154782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 68 Maximum DWI gradient std dev = 0.003858691 at pt 47 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.42020 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895667 -0.728941 0.445216 2 6 0 -1.860077 -1.415770 -0.074395 3 6 0 -0.711145 0.744163 -0.703814 4 6 0 -1.860315 1.415788 -0.073841 5 6 0 -2.895800 0.728583 0.445480 6 1 0 -3.754798 -1.229908 0.889808 7 1 0 -1.837908 -2.505933 -0.063541 8 1 0 -1.838343 2.505950 -0.062590 9 1 0 -3.755039 1.229232 0.890220 10 6 0 0.289091 1.481088 -1.222201 11 1 0 0.310968 2.561379 -1.165979 12 1 0 1.116926 1.086644 -1.796512 13 6 0 0.289215 -1.480258 -1.223024 14 1 0 1.116933 -1.085429 -1.797238 15 1 0 0.311228 -2.560575 -1.167335 16 6 0 -0.711055 -0.743707 -0.704171 17 16 0 1.891778 -0.000061 0.496965 18 8 0 1.399087 -0.000853 1.812900 19 8 0 3.113609 0.000181 -0.203225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.874447 2.526169 0.000000 4 C 2.437466 2.831558 1.472595 0.000000 5 C 1.457524 2.437466 2.468570 1.346913 0.000000 6 H 1.089374 2.134057 3.962375 3.393729 2.184260 7 H 2.129645 1.090442 3.498952 3.921798 3.440978 8 H 3.440977 3.921798 2.187610 1.090442 2.129644 9 H 2.184260 3.393730 3.470091 2.134057 1.089374 10 C 4.219857 3.785257 1.346200 2.437815 3.673004 11 H 4.868744 4.660763 2.135553 2.686934 4.029802 12 H 4.941922 4.253271 2.157110 3.455415 4.610499 13 C 3.673006 2.437819 2.493662 3.785258 4.219858 14 H 4.610492 3.455416 2.807998 4.253256 4.941907 15 H 4.029811 2.686943 3.490185 4.660771 4.868753 16 C 2.468570 1.472596 1.487870 2.526169 2.874447 17 S 4.842890 4.050569 2.961578 4.050759 4.842983 18 O 4.565697 4.023186 3.367785 4.023724 4.565958 19 O 6.087979 5.172917 3.928465 5.173064 6.088053 6 7 8 9 10 6 H 0.000000 7 H 2.492304 0.000000 8 H 4.305403 5.011883 0.000000 9 H 2.459140 4.305405 2.492304 0.000000 10 C 5.306894 4.665078 2.630783 4.569546 0.000000 11 H 5.927105 5.613438 2.416626 4.747103 1.081975 12 H 6.026311 4.963954 3.708710 5.565510 1.082002 13 C 4.569548 2.630790 4.665080 5.306894 2.961346 14 H 5.565505 3.708722 4.963936 6.026292 2.757353 15 H 4.747112 2.416636 5.613447 5.927115 4.042095 16 C 3.470091 2.187611 3.498953 3.962374 2.493664 17 S 5.792294 4.528147 4.528466 5.792440 2.778118 18 O 5.378216 4.502731 4.503607 5.378612 3.555288 19 O 7.062779 5.551363 5.551620 7.062897 3.348029 11 12 13 14 15 11 H 0.000000 12 H 1.794988 0.000000 13 C 4.042099 2.757351 0.000000 14 H 3.787780 2.172073 1.082003 0.000000 15 H 5.121954 3.787772 1.081974 1.794991 0.000000 16 C 3.490185 2.808008 1.346201 2.157107 2.135554 17 S 3.438796 2.653556 2.778049 2.653634 3.438643 18 O 4.077101 3.780227 3.554896 3.780081 4.076446 19 O 3.916813 2.775916 3.347968 2.775993 3.916671 16 17 18 19 16 C 0.000000 17 S 2.961499 0.000000 18 O 3.367518 1.405144 0.000000 19 O 3.928405 1.408239 2.646573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954969 0.6633882 0.6345359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0595282584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000376 0.000000 -0.000604 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697725336676E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073260 -0.000006501 0.000507212 2 6 -0.000267638 -0.000005296 -0.000169486 3 6 -0.000678153 0.000032324 -0.000983510 4 6 -0.000267948 0.000005512 -0.000169130 5 6 0.000073196 0.000006123 0.000507602 6 1 0.000035443 0.000001627 0.000093240 7 1 -0.000017513 0.000000292 -0.000007839 8 1 -0.000017555 -0.000000276 -0.000007769 9 1 0.000035448 -0.000001702 0.000093317 10 6 -0.001561092 -0.000065762 -0.002604438 11 1 -0.000174392 -0.000022181 -0.000345660 12 1 -0.000115319 -0.000045521 -0.000160115 13 6 -0.001560591 0.000067535 -0.002603615 14 1 -0.000115280 0.000045642 -0.000160040 15 1 -0.000174333 0.000022371 -0.000345530 16 6 -0.000677889 -0.000031374 -0.000983330 17 16 0.003348729 -0.000000404 0.004565681 18 8 0.001491887 -0.000001308 0.002097577 19 8 0.000569740 -0.000001100 0.000675833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565681 RMS 0.001042055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.003487334 at pt 47 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66449 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895167 -0.728990 0.448195 2 6 0 -1.861683 -1.415831 -0.075475 3 6 0 -0.715167 0.744246 -0.709552 4 6 0 -1.861922 1.415850 -0.074919 5 6 0 -2.895301 0.728629 0.448462 6 1 0 -3.752435 -1.229867 0.896442 7 1 0 -1.839230 -2.505969 -0.064331 8 1 0 -1.839669 2.505987 -0.063375 9 1 0 -3.752676 1.229186 0.896859 10 6 0 0.280483 1.480576 -1.236768 11 1 0 0.299958 2.561148 -1.188361 12 1 0 1.109466 1.083022 -1.807096 13 6 0 0.280610 -1.479737 -1.237586 14 1 0 1.109476 -1.081799 -1.807816 15 1 0 0.300222 -2.560330 -1.189709 16 6 0 -0.715076 -0.743784 -0.709907 17 16 0 1.898596 -0.000062 0.506470 18 8 0 1.405785 -0.000859 1.821871 19 8 0 3.116089 0.000176 -0.200171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.874579 2.526358 0.000000 4 C 2.437536 2.831681 1.472704 0.000000 5 C 1.457619 2.437537 2.468647 1.346875 0.000000 6 H 1.089362 2.134045 3.962490 3.393729 2.184278 7 H 2.129634 1.090426 3.499103 3.921899 3.441056 8 H 3.441055 3.921899 2.187643 1.090426 2.129633 9 H 2.184279 3.393730 3.470185 2.134045 1.089362 10 C 4.219721 3.785057 1.345905 2.438029 3.673014 11 H 4.869512 4.661284 2.135620 2.687971 4.030756 12 H 4.940325 4.250942 2.156075 3.455482 4.609912 13 C 3.673015 2.438033 2.493290 3.785058 4.219721 14 H 4.609905 3.455484 2.805343 4.250928 4.940311 15 H 4.030763 2.687978 3.490242 4.661290 4.869519 16 C 2.468647 1.472705 1.488030 2.526358 2.874578 17 S 4.849216 4.059896 2.977324 4.060087 4.849309 18 O 4.573330 4.034651 3.385516 4.035193 4.573592 19 O 6.089931 5.176759 3.935941 5.176912 6.090006 6 7 8 9 10 6 H 0.000000 7 H 2.492362 0.000000 8 H 4.305407 5.011956 0.000000 9 H 2.459053 4.305408 2.492362 0.000000 10 C 5.306743 4.664798 2.631229 4.569676 0.000000 11 H 5.927907 5.613844 2.417983 4.748274 1.081831 12 H 6.024670 4.961139 3.709824 5.565354 1.081913 13 C 4.569678 2.631236 4.664799 5.306742 2.960314 14 H 5.565349 3.709834 4.961123 6.024653 2.753015 15 H 4.748282 2.417992 5.613852 5.927915 4.041228 16 C 3.470185 2.187644 3.499104 3.962489 2.493291 17 S 5.796434 4.536158 4.536477 5.796579 2.801688 18 O 5.382760 4.512589 4.513469 5.383156 3.579976 19 O 7.063440 5.554674 5.554939 7.063560 3.362556 11 12 13 14 15 11 H 0.000000 12 H 1.795269 0.000000 13 C 4.041231 2.753013 0.000000 14 H 3.782870 2.164821 1.081913 0.000000 15 H 5.121478 3.782863 1.081831 1.795272 0.000000 16 C 3.490242 2.805352 1.345906 2.156072 2.135621 17 S 3.462353 2.673646 2.801616 2.673722 3.462195 18 O 4.104660 3.798948 3.579578 3.798797 4.103995 19 O 3.932645 2.789498 3.362487 2.789568 3.932491 16 17 18 19 16 C 0.000000 17 S 2.977243 0.000000 18 O 3.385246 1.404686 0.000000 19 O 3.935878 1.407705 2.648358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831361 0.6603274 0.6333529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7509033189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742551685209E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.16D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 0.000095900 -0.000007039 0.000505322 2 6 -0.000269634 -0.000006130 -0.000204441 3 6 -0.000675619 0.000025434 -0.000976686 4 6 -0.000269929 0.000006356 -0.000204130 5 6 0.000095824 0.000006696 0.000505654 6 1 0.000038340 0.000001792 0.000092886 7 1 -0.000019539 0.000000050 -0.000015012 8 1 -0.000019578 -0.000000033 -0.000014951 9 1 0.000038342 -0.000001862 0.000092951 10 6 -0.001390695 -0.000105943 -0.002331029 11 1 -0.000146902 -0.000022626 -0.000297653 12 1 -0.000108007 -0.000044534 -0.000153257 13 6 -0.001390194 0.000107541 -0.002330246 14 1 -0.000107967 0.000044649 -0.000153181 15 1 -0.000146842 0.000022792 -0.000297537 16 6 -0.000675370 -0.000024539 -0.000976519 17 16 0.002878395 -0.000000090 0.004058497 18 8 0.001537411 -0.000001351 0.001982393 19 8 0.000536061 -0.000001163 0.000716939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058497 RMS 0.000941272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 68 Maximum DWI gradient std dev = 0.003160441 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.90879 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894496 -0.729034 0.451443 2 6 0 -1.863436 -1.415907 -0.076877 3 6 0 -0.719519 0.744307 -0.715778 4 6 0 -1.863677 1.415928 -0.076319 5 6 0 -2.894630 0.728671 0.451711 6 1 0 -3.749698 -1.229825 0.903689 7 1 0 -1.840827 -2.506025 -0.065720 8 1 0 -1.841268 2.506045 -0.064759 9 1 0 -3.749940 1.229139 0.904111 10 6 0 0.272048 1.479850 -1.251085 11 1 0 0.289702 2.560601 -1.209553 12 1 0 1.101762 1.079309 -1.818114 13 6 0 0.272177 -1.479001 -1.251898 14 1 0 1.101774 -1.078077 -1.818828 15 1 0 0.289970 -2.559770 -1.210893 16 6 0 -0.719426 -0.743840 -0.716133 17 16 0 1.905028 -0.000061 0.515753 18 8 0 1.413301 -0.000865 1.831173 19 8 0 3.118643 0.000170 -0.196663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346849 0.000000 3 C 2.874658 2.526513 0.000000 4 C 2.437617 2.831835 1.472779 0.000000 5 C 1.457704 2.437618 2.468680 1.346848 0.000000 6 H 1.089353 2.134038 3.962557 3.393744 2.184292 7 H 2.129642 1.090409 3.499224 3.922033 3.441147 8 H 3.441146 3.922034 2.187662 1.090409 2.129641 9 H 2.184292 3.393745 3.470238 2.134038 1.089353 10 C 4.219569 3.784768 1.345653 2.438336 3.673096 11 H 4.870289 4.661714 2.135712 2.689152 4.031840 12 H 4.938731 4.248577 2.155095 3.455574 4.609360 13 C 3.673097 2.438340 2.492786 3.784768 4.219569 14 H 4.609353 3.455575 2.802662 4.248565 4.938718 15 H 4.031846 2.689158 3.490148 4.661719 4.870295 16 C 2.468680 1.472780 1.488147 2.526513 2.874658 17 S 4.854994 4.069048 2.993159 4.069240 4.855087 18 O 4.581593 4.047222 3.404579 4.047766 4.581856 19 O 6.091766 5.180805 3.943946 5.180962 6.091843 6 7 8 9 10 6 H 0.000000 7 H 2.492435 0.000000 8 H 4.305429 5.012070 0.000000 9 H 2.458964 4.305431 2.492434 0.000000 10 C 5.306583 4.664389 2.631834 4.569914 0.000000 11 H 5.928733 5.614108 2.419620 4.749639 1.081693 12 H 6.023037 4.958259 3.710964 5.565246 1.081841 13 C 4.569915 2.631840 4.664390 5.306583 2.958850 14 H 5.565241 3.710973 4.958245 6.023020 2.748412 15 H 4.749645 2.419629 5.614114 5.928739 4.039859 16 C 3.470238 2.187663 3.499224 3.962556 2.492788 17 S 5.799892 4.544160 4.544480 5.800036 2.824620 18 O 5.387683 4.523646 4.524531 5.388080 3.604898 19 O 7.063835 5.558282 5.558554 7.063958 3.377034 11 12 13 14 15 11 H 0.000000 12 H 1.795554 0.000000 13 C 4.039861 2.748410 0.000000 14 H 3.777652 2.157386 1.081841 0.000000 15 H 5.120371 3.777647 1.081693 1.795556 0.000000 16 C 3.490148 2.802670 1.345653 2.155093 2.135713 17 S 3.484674 2.693921 2.824544 2.693994 3.484512 18 O 4.131537 3.818524 3.604493 3.818370 4.130863 19 O 3.947741 2.803829 3.376956 2.803890 3.947574 16 17 18 19 16 C 0.000000 17 S 2.993077 0.000000 18 O 3.404306 1.404324 0.000000 19 O 3.943878 1.407266 2.649587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708888 0.6572541 0.6321730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4419943712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783352874993E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115284 -0.000007799 0.000497047 2 6 -0.000269890 -0.000005169 -0.000233121 3 6 -0.000661925 0.000020163 -0.000957424 4 6 -0.000270170 0.000005399 -0.000232854 5 6 0.000115201 0.000007488 0.000497332 6 1 0.000040699 0.000001944 0.000091269 7 1 -0.000021423 -0.000000023 -0.000021247 8 1 -0.000021460 0.000000043 -0.000021194 9 1 0.000040698 -0.000002009 0.000091323 10 6 -0.001243104 -0.000120602 -0.002083946 11 1 -0.000125176 -0.000021187 -0.000256343 12 1 -0.000100309 -0.000041069 -0.000144647 13 6 -0.001242602 0.000122043 -0.002083203 14 1 -0.000100268 0.000041178 -0.000144570 15 1 -0.000125116 0.000021333 -0.000256237 16 6 -0.000661689 -0.000019319 -0.000957270 17 16 0.002470420 0.000000188 0.003610138 18 8 0.001557966 -0.000001388 0.001867750 19 8 0.000502866 -0.000001214 0.000737198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610138 RMS 0.000852093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002904072 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.15309 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893652 -0.729073 0.454930 2 6 0 -1.865332 -1.415990 -0.078601 3 6 0 -0.724146 0.744353 -0.722436 4 6 0 -1.865575 1.416012 -0.078041 5 6 0 -2.893787 0.728708 0.455200 6 1 0 -3.746600 -1.229784 0.911484 7 1 0 -1.842709 -2.506095 -0.067720 8 1 0 -1.843154 2.506116 -0.066755 9 1 0 -3.746842 1.229093 0.911911 10 6 0 0.263765 1.479016 -1.265115 11 1 0 0.280047 2.559873 -1.229588 12 1 0 1.093893 1.075669 -1.829431 13 6 0 0.263898 -1.478157 -1.265923 14 1 0 1.093909 -1.074429 -1.830139 15 1 0 0.280321 -2.559030 -1.230919 16 6 0 -0.724051 -0.743880 -0.722790 17 16 0 1.911085 -0.000061 0.524811 18 8 0 1.421585 -0.000873 1.840771 19 8 0 3.121255 0.000163 -0.192755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.874706 2.526641 0.000000 4 C 2.437702 2.832003 1.472832 0.000000 5 C 1.457781 2.437702 2.468687 1.346830 0.000000 6 H 1.089345 2.134036 3.962593 3.393767 2.184302 7 H 2.129660 1.090393 3.499321 3.922187 3.441244 8 H 3.441243 3.922187 2.187671 1.090393 2.129659 9 H 2.184302 3.393767 3.470267 2.134036 1.089345 10 C 4.219419 3.784433 1.345436 2.438690 3.673225 11 H 4.871051 4.662072 2.135818 2.690385 4.032976 12 H 4.937197 4.246268 2.154176 3.455670 4.608851 13 C 3.673226 2.438693 2.492220 3.784434 4.219418 14 H 4.608845 3.455671 2.800053 4.246256 4.937185 15 H 4.032980 2.690391 3.489963 4.662076 4.871054 16 C 2.468686 1.472832 1.488233 2.526641 2.874705 17 S 4.860231 4.078025 3.009023 4.078217 4.860323 18 O 4.590436 4.060834 3.424843 4.061382 4.590700 19 O 6.093471 5.185034 3.952403 5.185197 6.093550 6 7 8 9 10 6 H 0.000000 7 H 2.492511 0.000000 8 H 4.305463 5.012211 0.000000 9 H 2.458877 4.305465 2.492510 0.000000 10 C 5.306431 4.663914 2.632510 4.570216 0.000000 11 H 5.929551 5.614273 2.421374 4.751087 1.081564 12 H 6.021470 4.955430 3.712068 5.565178 1.081782 13 C 4.570217 2.632516 4.663915 5.306430 2.957173 14 H 5.565174 3.712076 4.955418 6.021455 2.743806 15 H 4.751092 2.421381 5.614279 5.929556 4.038224 16 C 3.470267 2.187672 3.499321 3.962592 2.492221 17 S 5.802683 4.552172 4.552492 5.802827 2.846957 18 O 5.392952 4.535867 4.536757 5.393350 3.630034 19 O 7.063961 5.562185 5.562466 7.064086 3.391491 11 12 13 14 15 11 H 0.000000 12 H 1.795834 0.000000 13 C 4.038226 2.743804 0.000000 14 H 3.772425 2.150098 1.081783 0.000000 15 H 5.118903 3.772420 1.081564 1.795836 0.000000 16 C 3.489964 2.800060 1.345437 2.154174 2.135820 17 S 3.505918 2.714305 2.846879 2.714375 3.505753 18 O 4.157840 3.838842 3.629622 3.838681 4.157154 19 O 3.962272 2.818797 3.391402 2.818849 3.962091 16 17 18 19 16 C 0.000000 17 S 3.008940 0.000000 18 O 3.424567 1.404052 0.000000 19 O 3.952331 1.406916 2.650303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587460 0.6541793 0.6309922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1328169294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000337 0.000000 -0.000557 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820577443386E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 0.000130580 -0.000008693 0.000482323 2 6 -0.000267973 -0.000002995 -0.000254062 3 6 -0.000640007 0.000016112 -0.000927824 4 6 -0.000268239 0.000003227 -0.000253832 5 6 0.000130492 0.000008413 0.000482565 6 1 0.000042392 0.000002078 0.000088432 7 1 -0.000022958 0.000000058 -0.000026193 8 1 -0.000022993 -0.000000037 -0.000026148 9 1 0.000042390 -0.000002138 0.000088479 10 6 -0.001115987 -0.000118865 -0.001863771 11 1 -0.000108103 -0.000018740 -0.000221218 12 1 -0.000092679 -0.000036240 -0.000135301 13 6 -0.001115482 0.000120169 -0.001863067 14 1 -0.000092638 0.000036342 -0.000135227 15 1 -0.000108041 0.000018870 -0.000221122 16 6 -0.000639781 -0.000015320 -0.000927673 17 16 0.002123251 0.000000432 0.003220010 18 8 0.001556394 -0.000001420 0.001754812 19 8 0.000469383 -0.000001254 0.000738817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220010 RMS 0.000773700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002747536 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.39741 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892647 -0.729108 0.458613 2 6 0 -1.867359 -1.416074 -0.080627 3 6 0 -0.728996 0.744388 -0.729463 4 6 0 -1.867604 1.416098 -0.080066 5 6 0 -2.892782 0.728741 0.458884 6 1 0 -3.743168 -1.229746 0.919738 7 1 0 -1.844870 -2.506172 -0.070302 8 1 0 -1.845318 2.506195 -0.069334 9 1 0 -3.743410 1.229049 0.920169 10 6 0 0.255614 1.478158 -1.278845 11 1 0 0.270856 2.559070 -1.248531 12 1 0 1.085918 1.072224 -1.840947 13 6 0 0.255750 -1.477289 -1.279648 14 1 0 1.085938 -1.070976 -1.841648 15 1 0 0.271135 -2.558213 -1.249854 16 6 0 -0.728899 -0.743909 -0.729816 17 16 0 1.916791 -0.000059 0.533655 18 8 0 1.430571 -0.000881 1.850627 19 8 0 3.123905 0.000156 -0.188516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.874735 2.526748 0.000000 4 C 2.437785 2.832172 1.472868 0.000000 5 C 1.457848 2.437785 2.468681 1.346818 0.000000 6 H 1.089339 2.134035 3.962613 3.393794 2.184310 7 H 2.129682 1.090379 3.499401 3.922347 3.441339 8 H 3.441339 3.922348 2.187673 1.090378 2.129681 9 H 2.184310 3.393794 3.470285 2.134035 1.089339 10 C 4.219281 3.784088 1.345249 2.439052 3.673381 11 H 4.871776 4.662374 2.135932 2.691599 4.034102 12 H 4.935763 4.244078 2.153320 3.455756 4.608391 13 C 3.673381 2.439055 2.491642 3.784088 4.219280 14 H 4.608385 3.455756 2.797586 4.244069 4.935752 15 H 4.034105 2.691604 3.489734 4.662377 4.871779 16 C 2.468681 1.472868 1.488297 2.526747 2.874734 17 S 4.864960 4.086836 3.024872 4.087028 4.865052 18 O 4.599808 4.075396 3.446160 4.075949 4.600074 19 O 6.095039 5.189419 3.961231 5.189587 6.095120 6 7 8 9 10 6 H 0.000000 7 H 2.492584 0.000000 8 H 4.305503 5.012367 0.000000 9 H 2.458796 4.305504 2.492583 0.000000 10 C 5.306295 4.663421 2.633191 4.570548 0.000000 11 H 5.930337 5.614374 2.423117 4.752530 1.081444 12 H 6.020010 4.952739 3.713090 5.565139 1.081733 13 C 4.570549 2.633196 4.663422 5.306293 2.955448 14 H 5.565134 3.713097 4.952728 6.019996 2.739392 15 H 4.752534 2.423124 5.614378 5.930340 4.036506 16 C 3.470285 2.187674 3.499401 3.962612 2.491643 17 S 5.804853 4.560204 4.560523 5.804996 2.868761 18 O 5.398540 4.549172 4.550070 5.398941 3.655363 19 O 7.063822 5.566362 5.566653 7.063950 3.405937 11 12 13 14 15 11 H 0.000000 12 H 1.796105 0.000000 13 C 4.036507 2.739390 0.000000 14 H 3.767410 2.143200 1.081733 0.000000 15 H 5.117283 3.767405 1.081444 1.796107 0.000000 16 C 3.489734 2.797591 1.345250 2.153318 2.135933 17 S 3.526248 2.734754 2.868681 2.734821 3.526080 18 O 4.183667 3.859801 3.654942 3.859634 4.182968 19 O 3.976375 2.834299 3.405837 2.834340 3.976178 16 17 18 19 16 C 0.000000 17 S 3.024789 0.000000 18 O 3.445880 1.403861 0.000000 19 O 3.961154 1.406648 2.650564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467060 0.6511116 0.6298068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8235132577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854626937269E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000141308 -0.000009616 0.000461614 2 6 -0.000263644 -0.000000219 -0.000266721 3 6 -0.000612522 0.000013004 -0.000890136 4 6 -0.000263899 0.000000451 -0.000266528 5 6 0.000141217 0.000009365 0.000461822 6 1 0.000043346 0.000002189 0.000084517 7 1 -0.000024002 0.000000259 -0.000029669 8 1 -0.000024036 -0.000000237 -0.000029631 9 1 0.000043343 -0.000002245 0.000084555 10 6 -0.001006760 -0.000108120 -0.001669819 11 1 -0.000094632 -0.000015932 -0.000191639 12 1 -0.000085447 -0.000030959 -0.000125947 13 6 -0.001006252 0.000109305 -0.001669149 14 1 -0.000085405 0.000031055 -0.000125874 15 1 -0.000094569 0.000016047 -0.000191550 16 6 -0.000612306 -0.000012261 -0.000889988 17 16 0.001833057 0.000000640 0.002885009 18 8 0.001535992 -0.000001446 0.001644706 19 8 0.000435214 -0.000001281 0.000724426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885009 RMS 0.000704991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713007 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.64173 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891498 -0.729138 0.462441 2 6 0 -1.869500 -1.416153 -0.082922 3 6 0 -0.734022 0.744415 -0.736789 4 6 0 -1.869747 1.416179 -0.082359 5 6 0 -2.891634 0.728769 0.462715 6 1 0 -3.739443 -1.229712 0.928343 7 1 0 -1.847287 -2.506251 -0.073401 8 1 0 -1.847739 2.506277 -0.072429 9 1 0 -3.739687 1.229010 0.928778 10 6 0 0.247570 1.477332 -1.292277 11 1 0 0.262014 2.558261 -1.266476 12 1 0 1.077871 1.069048 -1.852599 13 6 0 0.247711 -1.476454 -1.293074 14 1 0 1.077894 -1.067791 -1.853293 15 1 0 0.262299 -2.557393 -1.267791 16 6 0 -0.733924 -0.743930 -0.737141 17 16 0 1.922185 -0.000057 0.542312 18 8 0 1.440184 -0.000890 1.860704 19 8 0 3.126568 0.000148 -0.184024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.874755 2.526837 0.000000 4 C 2.437862 2.832332 1.472894 0.000000 5 C 1.457908 2.437862 2.468673 1.346808 0.000000 6 H 1.089335 2.134036 3.962626 3.393821 2.184317 7 H 2.129702 1.090366 3.499467 3.922504 3.441429 8 H 3.441429 3.922504 2.187670 1.090366 2.129702 9 H 2.184317 3.393822 3.470299 2.134036 1.089334 10 C 4.219159 3.783752 1.345087 2.439400 3.673547 11 H 4.872452 4.662630 2.136046 2.692747 4.035175 12 H 4.934448 4.242048 2.152527 3.455821 4.607975 13 C 3.673547 2.439403 2.491086 3.783752 4.219158 14 H 4.607970 3.455821 2.795301 4.242040 4.934438 15 H 4.035177 2.692751 3.489492 4.662632 4.872454 16 C 2.468673 1.472895 1.488345 2.526837 2.874754 17 S 4.869239 4.095500 3.040687 4.095691 4.869331 18 O 4.609659 4.090802 3.468375 4.091359 4.609927 19 O 6.096466 5.193922 3.970345 5.194097 6.096550 6 7 8 9 10 6 H 0.000000 7 H 2.492649 0.000000 8 H 4.305543 5.012528 0.000000 9 H 2.458722 4.305544 2.492648 0.000000 10 C 5.306178 4.662941 2.633833 4.570883 0.000000 11 H 5.931073 5.614433 2.424769 4.753910 1.081333 12 H 6.018675 4.950238 3.714004 5.565116 1.081691 13 C 4.570884 2.633838 4.662942 5.306176 2.953785 14 H 5.565111 3.714010 4.950229 6.018663 2.735293 15 H 4.753913 2.424776 5.614437 5.931076 4.034826 16 C 3.470298 2.187671 3.499467 3.962625 2.491087 17 S 5.806471 4.568264 4.568582 5.806613 2.890109 18 O 5.404428 4.563448 4.564354 5.404831 3.680864 19 O 7.063429 5.570773 5.571074 7.063561 3.420369 11 12 13 14 15 11 H 0.000000 12 H 1.796362 0.000000 13 C 4.034827 2.735290 0.000000 14 H 3.762747 2.136839 1.081691 0.000000 15 H 5.115654 3.762743 1.081334 1.796364 0.000000 16 C 3.489492 2.795306 1.345087 2.152526 2.136047 17 S 3.545825 2.755259 2.890027 2.755324 3.545655 18 O 4.209109 3.881322 3.680434 3.881148 4.208397 19 O 3.990153 2.850237 3.420258 2.850266 3.989938 16 17 18 19 16 C 0.000000 17 S 3.040602 0.000000 18 O 3.468090 1.403739 0.000000 19 O 3.970263 1.406451 2.650435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347720 0.6480563 0.6286139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5143012938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000321 0.000000 -0.000526 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885853393925E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 0.000147384 -0.000010481 0.000435835 2 6 -0.000256903 0.000002652 -0.000271430 3 6 -0.000581635 0.000010644 -0.000846591 4 6 -0.000257149 -0.000002425 -0.000271273 5 6 0.000147293 0.000010257 0.000436014 6 1 0.000043540 0.000002276 0.000079724 7 1 -0.000024495 0.000000529 -0.000031675 8 1 -0.000024528 -0.000000507 -0.000031643 9 1 0.000043536 -0.000002326 0.000079758 10 6 -0.000912928 -0.000093650 -0.001500446 11 1 -0.000083887 -0.000013186 -0.000166909 12 1 -0.000078823 -0.000025851 -0.000117039 13 6 -0.000912417 0.000094731 -0.001499801 14 1 -0.000078781 0.000025942 -0.000116969 15 1 -0.000083824 0.000013288 -0.000166826 16 6 -0.000581426 -0.000009947 -0.000846446 17 16 0.001594456 0.000000830 0.002600290 18 8 0.001500298 -0.000001472 0.001538497 19 8 0.000400290 -0.000001304 0.000696933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600290 RMS 0.000644761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002803645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.88606 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890231 -0.729166 0.466360 2 6 0 -1.871735 -1.416225 -0.085441 3 6 0 -0.739184 0.744436 -0.744348 4 6 0 -1.871984 1.416253 -0.084877 5 6 0 -2.890368 0.728794 0.466635 6 1 0 -3.735480 -1.229682 0.937186 7 1 0 -1.849922 -2.506328 -0.076925 8 1 0 -1.850377 2.506356 -0.075949 9 1 0 -3.735725 1.228974 0.937625 10 6 0 0.239612 1.476569 -1.305431 11 1 0 0.253428 2.557491 -1.283535 12 1 0 1.069762 1.066171 -1.864355 13 6 0 0.239757 -1.475681 -1.306222 14 1 0 1.069791 -1.064905 -1.865041 15 1 0 0.253720 -2.556612 -1.284841 16 6 0 -0.739084 -0.743945 -0.744698 17 16 0 1.927320 -0.000054 0.550818 18 8 0 1.450345 -0.000901 1.870968 19 8 0 3.129216 0.000139 -0.179361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.874772 2.526912 0.000000 4 C 2.437931 2.832477 1.472914 0.000000 5 C 1.457960 2.437931 2.468667 1.346800 0.000000 6 H 1.089330 2.134037 3.962637 3.393847 2.184322 7 H 2.129720 1.090355 3.499522 3.922651 3.441511 8 H 3.441511 3.922651 2.187663 1.090354 2.129719 9 H 2.184322 3.393848 3.470312 2.134037 1.089330 10 C 4.219055 3.783440 1.344944 2.439719 3.673711 11 H 4.873072 4.662849 2.136158 2.693804 4.036171 12 H 4.933256 4.240192 2.151794 3.455860 4.607599 13 C 3.673712 2.439721 2.490571 3.783439 4.219054 14 H 4.607594 3.455861 2.793216 4.240185 4.933247 15 H 4.036173 2.693808 3.489256 4.662851 4.873074 16 C 2.468666 1.472915 1.488381 2.526911 2.874771 17 S 4.873144 4.104044 3.056462 4.104234 4.873235 18 O 4.619945 4.106932 3.491338 4.107496 4.620216 19 O 6.097752 5.198501 3.979662 5.198683 6.097839 6 7 8 9 10 6 H 0.000000 7 H 2.492705 0.000000 8 H 4.305582 5.012684 0.000000 9 H 2.458656 4.305583 2.492704 0.000000 10 C 5.306080 4.662494 2.634415 4.571204 0.000000 11 H 5.931751 5.614468 2.426287 4.755191 1.081232 12 H 6.017469 4.947950 3.714800 5.565097 1.081652 13 C 4.571204 2.634419 4.662494 5.306078 2.952250 14 H 5.565093 3.714806 4.947943 6.017458 2.731565 15 H 4.755194 2.426293 5.614471 5.931752 4.033258 16 C 3.470312 2.187664 3.499522 3.962635 2.490572 17 S 5.807630 4.576355 4.576671 5.807771 2.911087 18 O 5.410604 4.578560 4.579475 5.411011 3.706522 19 O 7.062804 5.575364 5.575677 7.062939 3.434777 11 12 13 14 15 11 H 0.000000 12 H 1.796605 0.000000 13 C 4.033259 2.731562 0.000000 14 H 3.758504 2.131076 1.081653 0.000000 15 H 5.114103 3.758499 1.081232 1.796606 0.000000 16 C 3.489256 2.793220 1.344945 2.151793 2.136159 17 S 3.564800 2.775842 2.911003 2.775904 3.564628 18 O 4.234249 3.903348 3.706081 3.903165 4.233521 19 O 4.003675 2.866527 3.434652 2.866543 4.003441 16 17 18 19 16 C 0.000000 17 S 3.056377 0.000000 18 O 3.491049 1.403675 0.000000 19 O 3.979574 1.406313 2.649993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229492 0.6450156 0.6274106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2054112454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914561875356E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.59D-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 0.000149058 -0.000011191 0.000406209 2 6 -0.000247942 0.000005277 -0.000269213 3 6 -0.000549023 0.000008882 -0.000799256 4 6 -0.000248182 -0.000005055 -0.000269087 5 6 0.000148966 0.000010990 0.000406361 6 1 0.000043009 0.000002333 0.000074300 7 1 -0.000024445 0.000000818 -0.000032357 8 1 -0.000024477 -0.000000796 -0.000032330 9 1 0.000043005 -0.000002379 0.000074328 10 6 -0.000832231 -0.000078732 -0.001353387 11 1 -0.000075196 -0.000010734 -0.000146333 12 1 -0.000072904 -0.000021270 -0.000108827 13 6 -0.000831717 0.000079723 -0.001352765 14 1 -0.000072860 0.000021356 -0.000108758 15 1 -0.000075133 0.000010825 -0.000146253 16 6 -0.000548821 -0.000008226 -0.000799109 17 16 0.001401119 0.000000993 0.002359989 18 8 0.001452906 -0.000001496 0.001437152 19 8 0.000364867 -0.000001318 0.000659337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359989 RMS 0.000591845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002994814 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.13040 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888874 -0.729189 0.470313 2 6 0 -1.874043 -1.416288 -0.088135 3 6 0 -0.744448 0.744453 -0.752074 4 6 0 -1.874295 1.416318 -0.087569 5 6 0 -2.889011 0.728816 0.470589 6 1 0 -3.731337 -1.229656 0.946151 7 1 0 -1.852729 -2.506400 -0.080771 8 1 0 -1.853188 2.506431 -0.079793 9 1 0 -3.731582 1.228943 0.946593 10 6 0 0.231715 1.475883 -1.318336 11 1 0 0.245025 2.556782 -1.299826 12 1 0 1.061591 1.063594 -1.876206 13 6 0 0.231865 -1.474986 -1.319120 14 1 0 1.061625 -1.062318 -1.876885 15 1 0 0.245324 -2.555892 -1.301123 16 6 0 -0.744346 -0.743956 -0.752423 17 16 0 1.932250 -0.000049 0.559215 18 8 0 1.460977 -0.000912 1.881391 19 8 0 3.131820 0.000129 -0.174608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.874789 2.526975 0.000000 4 C 2.437992 2.832606 1.472930 0.000000 5 C 1.458005 2.437992 2.468664 1.346792 0.000000 6 H 1.089327 2.134038 3.962647 3.393871 2.184327 7 H 2.129734 1.090345 3.499568 3.922783 3.441584 8 H 3.441583 3.922783 2.187655 1.090345 2.129733 9 H 2.184326 3.393871 3.470327 2.134038 1.089327 10 C 4.218967 3.783155 1.344818 2.440002 3.673866 11 H 4.873635 4.663039 2.136265 2.694761 4.037079 12 H 4.932179 4.238509 2.151116 3.455874 4.607253 13 C 3.673866 2.440004 2.490107 3.783155 4.218966 14 H 4.607249 3.455874 2.791329 4.238503 4.932172 15 H 4.037081 2.694764 3.489037 4.663041 4.873636 16 C 2.468664 1.472931 1.488409 2.526974 2.874788 17 S 4.876760 4.112501 3.072210 4.112689 4.876850 18 O 4.630630 4.123673 3.514912 4.124243 4.630903 19 O 6.098900 5.203113 3.989103 5.203302 6.098990 6 7 8 9 10 6 H 0.000000 7 H 2.492751 0.000000 8 H 4.305618 5.012831 0.000000 9 H 2.458599 4.305618 2.492751 0.000000 10 C 5.305998 4.662087 2.634927 4.571499 0.000000 11 H 5.932366 5.614488 2.427656 4.756359 1.081140 12 H 6.016381 4.945878 3.715484 5.565074 1.081618 13 C 4.571499 2.634931 4.662087 5.305997 2.950869 14 H 5.565070 3.715489 4.945871 6.016372 2.728221 15 H 4.756361 2.427661 5.614491 5.932367 4.031835 16 C 3.470327 2.187656 3.499568 3.962646 2.490108 17 S 5.808431 4.584479 4.584792 5.808570 2.931790 18 O 5.417066 4.594366 4.595291 5.417478 3.732326 19 O 7.061968 5.580074 5.580399 7.062108 3.449141 11 12 13 14 15 11 H 0.000000 12 H 1.796832 0.000000 13 C 4.031836 2.728218 0.000000 14 H 3.754693 2.125912 1.081618 0.000000 15 H 5.112674 3.754689 1.081140 1.796834 0.000000 16 C 3.489037 2.791332 1.344819 2.151115 2.136265 17 S 3.583316 2.796544 2.931704 2.796602 3.583142 18 O 4.259164 3.925839 3.731874 3.925646 4.258418 19 O 4.016987 2.883096 3.449001 2.883097 4.016732 16 17 18 19 16 C 0.000000 17 S 3.072126 0.000000 18 O 3.514618 1.403655 0.000000 19 O 3.989009 1.406224 2.649311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112433 0.6419894 0.6261943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8970362849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941016569004E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-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 0.000146842 -0.000011674 0.000374094 2 6 -0.000237133 0.000007462 -0.000261493 3 6 -0.000515933 0.000007597 -0.000749993 4 6 -0.000237366 -0.000007249 -0.000261396 5 6 0.000146749 0.000011496 0.000374223 6 1 0.000041839 0.000002359 0.000068497 7 1 -0.000023911 0.000001083 -0.000031949 8 1 -0.000023943 -0.000001061 -0.000031928 9 1 0.000041833 -0.000002401 0.000068521 10 6 -0.000762691 -0.000065092 -0.001226066 11 1 -0.000068067 -0.000008666 -0.000129243 12 1 -0.000067706 -0.000017354 -0.000101403 13 6 -0.000762174 0.000066006 -0.001225459 14 1 -0.000067662 0.000017436 -0.000101335 15 1 -0.000068002 0.000008749 -0.000129166 16 6 -0.000515737 -0.000006981 -0.000749846 17 16 0.001246305 0.000001137 0.002157815 18 8 0.001397333 -0.000001517 0.001341491 19 8 0.000329424 -0.000001328 0.000614635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157815 RMS 0.000545203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003245650 at pt 72 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.37474 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887457 -0.729210 0.474246 2 6 0 -1.876405 -1.416342 -0.090954 3 6 0 -0.749786 0.744466 -0.759911 4 6 0 -1.876659 1.416375 -0.090387 5 6 0 -2.887596 0.728835 0.474523 6 1 0 -3.727072 -1.229633 0.955129 7 1 0 -1.855662 -2.506465 -0.084835 8 1 0 -1.856126 2.506498 -0.083854 9 1 0 -3.727319 1.228915 0.955575 10 6 0 0.223856 1.475277 -1.331026 11 1 0 0.236745 2.556143 -1.315468 12 1 0 1.053343 1.061298 -1.888160 13 6 0 0.224012 -1.474370 -1.331804 14 1 0 1.053383 -1.060012 -1.888830 15 1 0 0.237053 -2.555241 -1.316755 16 6 0 -0.749682 -0.743964 -0.760258 17 16 0 1.937036 -0.000045 0.567547 18 8 0 1.472011 -0.000924 1.891948 19 8 0 3.134354 0.000118 -0.169842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.874805 2.527028 0.000000 4 C 2.438044 2.832717 1.472945 0.000000 5 C 1.458045 2.438044 2.468665 1.346785 0.000000 6 H 1.089323 2.134038 3.962659 3.393890 2.184330 7 H 2.129743 1.090337 3.499606 3.922900 3.441647 8 H 3.441647 3.922900 2.187646 1.090337 2.129743 9 H 2.184330 3.393890 3.470343 2.134038 1.089323 10 C 4.218891 3.782901 1.344706 2.440249 3.674006 11 H 4.874142 4.663204 2.136366 2.695621 4.037899 12 H 4.931206 4.236989 2.150489 3.455862 4.606930 13 C 3.674006 2.440251 2.489694 3.782901 4.218890 14 H 4.606927 3.455862 2.789627 4.236984 4.931199 15 H 4.037901 2.695623 3.488839 4.663206 4.874143 16 C 2.468664 1.472945 1.488430 2.527027 2.874804 17 S 4.880176 4.120904 3.087953 4.121091 4.880265 18 O 4.641685 4.140917 3.538975 4.141494 4.641962 19 O 6.099916 5.207714 3.998597 5.207911 6.100009 6 7 8 9 10 6 H 0.000000 7 H 2.492789 0.000000 8 H 4.305648 5.012963 0.000000 9 H 2.458548 4.305649 2.492789 0.000000 10 C 5.305929 4.661723 2.635371 4.571763 0.000000 11 H 5.932921 5.614501 2.428877 4.757412 1.081054 12 H 6.015399 4.944009 3.716064 5.565038 1.081585 13 C 4.571764 2.635374 4.661723 5.305927 2.949647 14 H 5.565036 3.716069 4.944004 6.015391 2.725243 15 H 4.757414 2.428882 5.614504 5.932922 4.030565 16 C 3.470343 2.187647 3.499606 3.962658 2.489695 17 S 5.808978 4.592636 4.592946 5.809115 2.952310 18 O 5.423819 4.610728 4.611665 5.424235 3.758273 19 O 7.060950 5.584840 5.585178 7.061094 3.463443 11 12 13 14 15 11 H 0.000000 12 H 1.797045 0.000000 13 C 4.030566 2.725240 0.000000 14 H 3.751295 2.121310 1.081585 0.000000 15 H 5.111384 3.751291 1.081055 1.797046 0.000000 16 C 3.488839 2.789629 1.344707 2.150489 2.136366 17 S 3.601503 2.817420 2.952223 2.817474 3.601328 18 O 4.283922 3.948773 3.757807 3.948569 4.283156 19 O 4.030118 2.899883 3.463287 2.899868 4.029841 16 17 18 19 16 C 0.000000 17 S 3.087868 0.000000 18 O 3.538675 1.403669 0.000000 19 O 3.998497 1.406170 2.648464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996588 0.6389759 0.6249622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5893104871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965448527040E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 0.000141434 -0.000011900 0.000340846 2 6 -0.000224976 0.000009139 -0.000249850 3 6 -0.000483291 0.000006694 -0.000700429 4 6 -0.000225210 -0.000008936 -0.000249779 5 6 0.000141343 0.000011744 0.000340951 6 1 0.000040139 0.000002354 0.000062553 7 1 -0.000022993 0.000001293 -0.000030724 8 1 -0.000023020 -0.000001273 -0.000030706 9 1 0.000040136 -0.000002390 0.000062575 10 6 -0.000702601 -0.000053416 -0.001115852 11 1 -0.000062139 -0.000006984 -0.000115027 12 1 -0.000063187 -0.000014105 -0.000094759 13 6 -0.000702091 0.000054257 -0.001115268 14 1 -0.000063142 0.000014182 -0.000094695 15 1 -0.000062077 0.000007059 -0.000114956 16 6 -0.000483093 -0.000006112 -0.000700268 17 16 0.001123340 0.000001271 0.001987568 18 8 0.001336874 -0.000001543 0.001252129 19 8 0.000294553 -0.000001334 0.000565691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987568 RMS 0.000503968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 45 Maximum DWI gradient std dev = 0.003514290 at pt 72 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.61909 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886013 -0.729229 0.478113 2 6 0 -1.878802 -1.416388 -0.093854 3 6 0 -0.755175 0.744478 -0.767809 4 6 0 -1.879059 1.416423 -0.093287 5 6 0 -2.886152 0.728852 0.478391 6 1 0 -3.722745 -1.229613 0.964026 7 1 0 -1.858675 -2.506522 -0.089020 8 1 0 -1.859142 2.506558 -0.088037 9 1 0 -3.722993 1.228890 0.964474 10 6 0 0.216015 1.474747 -1.343536 11 1 0 0.228544 2.555572 -1.330568 12 1 0 1.045001 1.059256 -1.900232 13 6 0 0.216176 -1.473830 -1.344308 14 1 0 1.045047 -1.057961 -1.900893 15 1 0 0.228860 -2.554660 -1.331846 16 6 0 -0.755068 -0.743969 -0.768154 17 16 0 1.941731 -0.000039 0.575856 18 8 0 1.483384 -0.000938 1.902621 19 8 0 3.136791 0.000106 -0.165132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.874822 2.527072 0.000000 4 C 2.438088 2.832811 1.472958 0.000000 5 C 1.458080 2.438088 2.468668 1.346777 0.000000 6 H 1.089319 2.134038 3.962670 3.393906 2.184333 7 H 2.129749 1.090330 3.499638 3.923000 3.441701 8 H 3.441700 3.923000 2.187638 1.090330 2.129749 9 H 2.184333 3.393906 3.470360 2.134038 1.089319 10 C 4.218825 3.782674 1.344606 2.440463 3.674129 11 H 4.874598 4.663350 2.136461 2.696389 4.038635 12 H 4.930322 4.235616 2.149908 3.455827 4.606624 13 C 3.674129 2.440464 2.489330 3.782674 4.218825 14 H 4.606621 3.455828 2.788093 4.235612 4.930316 15 H 4.038636 2.696391 3.488663 4.663352 4.874598 16 C 2.468668 1.472958 1.488446 2.527072 2.874821 17 S 4.883480 4.129289 3.103714 4.129473 4.883568 18 O 4.653092 4.158570 3.563424 4.159156 4.653372 19 O 6.100808 5.212265 4.008080 5.212472 6.100905 6 7 8 9 10 6 H 0.000000 7 H 2.492821 0.000000 8 H 4.305673 5.013080 0.000000 9 H 2.458503 4.305674 2.492820 0.000000 10 C 5.305868 4.661400 2.635752 4.571995 0.000000 11 H 5.933419 5.614509 2.429963 4.758355 1.080976 12 H 6.014507 4.942327 3.716555 5.564987 1.081555 13 C 4.571995 2.635755 4.661400 5.305866 2.948577 14 H 5.564985 3.716559 4.942323 6.014501 2.722600 15 H 4.758356 2.429966 5.614512 5.933420 4.029444 16 C 3.470360 2.187639 3.499637 3.962669 2.489330 17 S 5.809373 4.600826 4.601132 5.809508 2.972735 18 O 5.430873 4.627520 4.628470 5.431295 3.784363 19 O 7.059776 5.589603 5.589955 7.059926 3.477662 11 12 13 14 15 11 H 0.000000 12 H 1.797242 0.000000 13 C 4.029444 2.722596 0.000000 14 H 3.748276 2.117218 1.081555 0.000000 15 H 5.110232 3.748272 1.080976 1.797243 0.000000 16 C 3.488663 2.788094 1.344606 2.149908 2.136461 17 S 3.619476 2.838528 2.972647 2.838578 3.619301 18 O 4.308582 3.972138 3.783883 3.971921 4.307795 19 O 4.043086 2.916840 3.477490 2.916808 4.042785 16 17 18 19 16 C 0.000000 17 S 3.103630 0.000000 18 O 3.563117 1.403705 0.000000 19 O 4.007974 1.406140 2.647518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881997 0.6359720 0.6237116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2823137107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988063174538E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133578 -0.000011850 0.000307646 2 6 -0.000211989 0.000010317 -0.000235738 3 6 -0.000451795 0.000006062 -0.000651917 4 6 -0.000212212 -0.000010118 -0.000235694 5 6 0.000133490 0.000011716 0.000307743 6 1 0.000038054 0.000002318 0.000056688 7 1 -0.000021795 0.000001436 -0.000028955 8 1 -0.000021831 -0.000001417 -0.000028942 9 1 0.000038048 -0.000002352 0.000056705 10 6 -0.000650500 -0.000043785 -0.001020275 11 1 -0.000057162 -0.000005641 -0.000103159 12 1 -0.000059282 -0.000011449 -0.000088848 13 6 -0.000649985 0.000044567 -0.001019692 14 1 -0.000059237 0.000011522 -0.000088784 15 1 -0.000057098 0.000005710 -0.000103088 16 6 -0.000451612 -0.000005521 -0.000651768 17 16 0.001025929 0.000001400 0.001843482 18 8 0.001274474 -0.000001569 0.001169505 19 8 0.000260927 -0.000001347 0.000515091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843482 RMS 0.000467432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003768872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.86344 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884568 -0.729245 0.481872 2 6 0 -1.881218 -1.416426 -0.096797 3 6 0 -0.760597 0.744487 -0.775725 4 6 0 -1.881478 1.416464 -0.096229 5 6 0 -2.884709 0.728866 0.482152 6 1 0 -3.718407 -1.229596 0.972758 7 1 0 -1.861726 -2.506570 -0.093242 8 1 0 -1.862198 2.506609 -0.092258 9 1 0 -3.718657 1.228867 0.973209 10 6 0 0.208173 1.474286 -1.355898 11 1 0 0.220383 2.555067 -1.345219 12 1 0 1.036547 1.057442 -1.912438 13 6 0 0.208340 -1.473359 -1.356662 14 1 0 1.036599 -1.056136 -1.913090 15 1 0 0.220709 -2.554144 -1.346486 16 6 0 -0.760488 -0.743971 -0.776069 17 16 0 1.946384 -0.000032 0.584178 18 8 0 1.495049 -0.000953 1.913395 19 8 0 3.139112 0.000094 -0.160533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.874837 2.527109 0.000000 4 C 2.438126 2.832890 1.472970 0.000000 5 C 1.458111 2.438126 2.468674 1.346769 0.000000 6 H 1.089315 2.134038 3.962681 3.393917 2.184335 7 H 2.129753 1.090323 3.499663 3.923084 3.441746 8 H 3.441746 3.923084 2.187630 1.090323 2.129752 9 H 2.184335 3.393917 3.470377 2.134038 1.089315 10 C 4.218767 3.782473 1.344515 2.440645 3.674234 11 H 4.875006 4.663479 2.136550 2.697074 4.039293 12 H 4.929514 4.234374 2.149368 3.455774 4.606329 13 C 3.674234 2.440646 2.489009 3.782473 4.218766 14 H 4.606327 3.455775 2.786711 4.234372 4.929510 15 H 4.039294 2.697076 3.488509 4.663481 4.875007 16 C 2.468674 1.472970 1.488458 2.527109 2.874837 17 S 4.886749 4.137685 3.119518 4.137866 4.886835 18 O 4.664838 4.176556 3.588174 4.177152 4.665124 19 O 6.101585 5.216733 4.017501 5.216949 6.101686 6 7 8 9 10 6 H 0.000000 7 H 2.492847 0.000000 8 H 4.305694 5.013179 0.000000 9 H 2.458463 4.305694 2.492846 0.000000 10 C 5.305812 4.661115 2.636079 4.572195 0.000000 11 H 5.933865 5.614516 2.430927 4.759196 1.080903 12 H 6.013691 4.940813 3.716970 5.564918 1.081526 13 C 4.572195 2.636082 4.661115 5.305811 2.947645 14 H 5.564916 3.716973 4.940810 6.013686 2.720255 15 H 4.759197 2.430930 5.614518 5.933866 4.028460 16 C 3.470377 2.187631 3.499662 3.962680 2.489010 17 S 5.809706 4.609049 4.609350 5.809839 2.993140 18 O 5.438243 4.644637 4.645602 5.438671 3.810598 19 O 7.058474 5.594307 5.594675 7.058629 3.491782 11 12 13 14 15 11 H 0.000000 12 H 1.797426 0.000000 13 C 4.028460 2.720251 0.000000 14 H 3.745594 2.113578 1.081526 0.000000 15 H 5.109210 3.745590 1.080903 1.797426 0.000000 16 C 3.488508 2.786711 1.344516 2.149368 2.136550 17 S 3.637331 2.859920 2.993050 2.859967 3.637156 18 O 4.333195 3.995926 3.810102 3.995695 4.332384 19 O 4.055903 2.933929 3.491591 2.933878 4.055575 16 17 18 19 16 C 0.000000 17 S 3.119434 0.000000 18 O 3.587860 1.403753 0.000000 19 O 4.017387 1.406127 2.646530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768700 0.6329749 0.6224396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9760898432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100904630307E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 0.000124061 -0.000011570 0.000275531 2 6 -0.000198736 0.000011048 -0.000220468 3 6 -0.000421950 0.000005668 -0.000605554 4 6 -0.000198956 -0.000010862 -0.000220441 5 6 0.000123972 0.000011451 0.000275600 6 1 0.000035714 0.000002255 0.000051063 7 1 -0.000020433 0.000001510 -0.000026879 8 1 -0.000020468 -0.000001492 -0.000026870 9 1 0.000035706 -0.000002287 0.000051076 10 6 -0.000605168 -0.000036011 -0.000937124 11 1 -0.000052938 -0.000004581 -0.000093192 12 1 -0.000055909 -0.000009296 -0.000083573 13 6 -0.000604641 0.000036745 -0.000936531 14 1 -0.000055863 0.000009366 -0.000083508 15 1 -0.000052868 0.000004645 -0.000093115 16 6 -0.000421769 -0.000005155 -0.000605403 17 16 0.000948549 0.000001524 0.001720557 18 8 0.001212650 -0.000001599 0.001093717 19 8 0.000229046 -0.000001359 0.000465112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720557 RMS 0.000435032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003990179 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.10779 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883149 -0.729259 0.485492 2 6 0 -1.883641 -1.416458 -0.099753 3 6 0 -0.766037 0.744495 -0.783627 4 6 0 -1.883904 1.416497 -0.099184 5 6 0 -2.883291 0.728879 0.485772 6 1 0 -3.714106 -1.229580 0.981262 7 1 0 -1.864781 -2.506609 -0.097436 8 1 0 -1.865259 2.506652 -0.096450 9 1 0 -3.714357 1.228847 0.981716 10 6 0 0.200316 1.473886 -1.368135 11 1 0 0.212236 2.554621 -1.359496 12 1 0 1.027965 1.055828 -1.924791 13 6 0 0.200491 -1.472950 -1.368891 14 1 0 1.028024 -1.054512 -1.925433 15 1 0 0.212572 -2.553687 -1.360751 16 6 0 -0.765925 -0.743972 -0.783969 17 16 0 1.951035 -0.000024 0.592541 18 8 0 1.506967 -0.000970 1.924261 19 8 0 3.141301 0.000080 -0.156090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.874852 2.527140 0.000000 4 C 2.438157 2.832955 1.472982 0.000000 5 C 1.458138 2.438157 2.468680 1.346762 0.000000 6 H 1.089311 2.134038 3.962690 3.393926 2.184337 7 H 2.129754 1.090317 3.499682 3.923154 3.441784 8 H 3.441784 3.923154 2.187624 1.090317 2.129753 9 H 2.184336 3.393925 3.470393 2.134038 1.089311 10 C 4.218713 3.782295 1.344433 2.440800 3.674322 11 H 4.875372 4.663595 2.136633 2.697686 4.039880 12 H 4.928774 4.233251 2.148866 3.455705 4.606043 13 C 3.674322 2.440801 2.488728 3.782296 4.218712 14 H 4.606042 3.455707 2.785462 4.233249 4.928770 15 H 4.039881 2.697688 3.488373 4.663596 4.875372 16 C 2.468680 1.472983 1.488467 2.527140 2.874852 17 S 4.890049 4.146118 3.135383 4.146296 4.890134 18 O 4.676920 4.194813 3.613160 4.195420 4.677210 19 O 6.102258 5.221091 4.026816 5.221318 6.102364 6 7 8 9 10 6 H 0.000000 7 H 2.492869 0.000000 8 H 4.305709 5.013261 0.000000 9 H 2.458427 4.305709 2.492868 0.000000 10 C 5.305761 4.660864 2.636358 4.572364 0.000000 11 H 5.934263 5.614521 2.431783 4.759945 1.080835 12 H 6.012942 4.939450 3.717319 5.564830 1.081499 13 C 4.572364 2.636361 4.660864 5.305760 2.946836 14 H 5.564829 3.717322 4.939448 6.012938 2.718176 15 H 4.759946 2.431785 5.614523 5.934264 4.027599 16 C 3.470393 2.187625 3.499682 3.962690 2.488728 17 S 5.810055 4.617304 4.617600 5.810185 3.013582 18 O 5.445946 4.661993 4.662976 5.446381 3.836979 19 O 7.057070 5.598910 5.599295 7.057232 3.505788 11 12 13 14 15 11 H 0.000000 12 H 1.797596 0.000000 13 C 4.027599 2.718171 0.000000 14 H 3.743212 2.110340 1.081499 0.000000 15 H 5.108308 3.743208 1.080835 1.797597 0.000000 16 C 3.488373 2.785462 1.344433 2.148867 2.136633 17 S 3.655144 2.881639 3.013491 2.881681 3.654969 18 O 4.357801 4.020132 3.836463 4.019885 4.356963 19 O 4.068574 2.951119 3.505577 2.951047 4.068216 16 17 18 19 16 C 0.000000 17 S 3.135301 0.000000 18 O 3.612838 1.403807 0.000000 19 O 4.026694 1.406123 2.645545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656746 0.6299816 0.6211436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6706729613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102856806529E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113620 -0.000011114 0.000245283 2 6 -0.000185733 0.000011413 -0.000205114 3 6 -0.000394103 0.000005434 -0.000562084 4 6 -0.000185959 -0.000011237 -0.000205112 5 6 0.000113530 0.000011010 0.000245339 6 1 0.000033240 0.000002174 0.000045798 7 1 -0.000019002 0.000001525 -0.000024693 8 1 -0.000019034 -0.000001508 -0.000024688 9 1 0.000033233 -0.000002202 0.000045810 10 6 -0.000565567 -0.000029818 -0.000864526 11 1 -0.000049308 -0.000003745 -0.000084739 12 1 -0.000052988 -0.000007554 -0.000078839 13 6 -0.000565030 0.000030504 -0.000863931 14 1 -0.000052940 0.000007620 -0.000078774 15 1 -0.000049240 0.000003803 -0.000084665 16 6 -0.000393920 -0.000004947 -0.000561918 17 16 0.000886401 0.000001649 0.001614549 18 8 0.001153358 -0.000001634 0.001024785 19 8 0.000199443 -0.000001374 0.000417519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614549 RMS 0.000406301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004164625 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.35215 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881776 -0.729272 0.488948 2 6 0 -1.886063 -1.416482 -0.102698 3 6 0 -0.771484 0.744500 -0.791490 4 6 0 -1.886329 1.416525 -0.102130 5 6 0 -2.881920 0.728890 0.489229 6 1 0 -3.709878 -1.229566 0.989489 7 1 0 -1.867816 -2.506641 -0.101554 8 1 0 -1.868298 2.506686 -0.100567 9 1 0 -3.710132 1.228828 0.989945 10 6 0 0.192436 1.473541 -1.380265 11 1 0 0.204083 2.554229 -1.373454 12 1 0 1.019245 1.054392 -1.937298 13 6 0 0.192618 -1.472595 -1.381012 14 1 0 1.019313 -1.053065 -1.937928 15 1 0 0.204432 -2.553284 -1.374696 16 6 0 -0.771369 -0.743972 -0.791829 17 16 0 1.955714 -0.000014 0.600963 18 8 0 1.519110 -0.000988 1.935206 19 8 0 3.143348 0.000065 -0.151832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.874866 2.527165 0.000000 4 C 2.438182 2.833007 1.472994 0.000000 5 C 1.458163 2.438182 2.468688 1.346755 0.000000 6 H 1.089307 2.134037 3.962699 3.393931 2.184337 7 H 2.129753 1.090312 3.499697 3.923209 3.441815 8 H 3.441815 3.923209 2.187618 1.090312 2.129752 9 H 2.184337 3.393930 3.470408 2.134037 1.089307 10 C 4.218663 3.782138 1.344358 2.440930 3.674394 11 H 4.875700 4.663698 2.136710 2.698232 4.040404 12 H 4.928092 4.232232 2.148399 3.455624 4.605765 13 C 3.674394 2.440931 2.488482 3.782138 4.218663 14 H 4.605764 3.455625 2.784334 4.232231 4.928090 15 H 4.040404 2.698233 3.488255 4.663699 4.875700 16 C 2.468688 1.472994 1.488472 2.527165 2.874866 17 S 4.893431 4.154608 3.151323 4.154782 4.893514 18 O 4.689335 4.213298 3.638330 4.213917 4.689631 19 O 6.102840 5.225322 4.035995 5.225560 6.102950 6 7 8 9 10 6 H 0.000000 7 H 2.492888 0.000000 8 H 4.305720 5.013327 0.000000 9 H 2.458394 4.305720 2.492887 0.000000 10 C 5.305712 4.660643 2.636596 4.572506 0.000000 11 H 5.934619 5.614526 2.432544 4.760611 1.080771 12 H 6.012250 4.938221 3.717613 5.564727 1.081474 13 C 4.572506 2.636598 4.660643 5.305711 2.946136 14 H 5.564726 3.717616 4.938220 6.012247 2.716331 15 H 4.760612 2.432545 5.614527 5.934619 4.026847 16 C 3.470408 2.187619 3.499696 3.962699 2.488482 17 S 5.810480 4.625590 4.625879 5.810608 3.034103 18 O 5.453999 4.679525 4.680527 5.454442 3.863502 19 O 7.055588 5.603380 5.603783 7.055757 3.519668 11 12 13 14 15 11 H 0.000000 12 H 1.797754 0.000000 13 C 4.026847 2.716326 0.000000 14 H 3.741095 2.107456 1.081474 0.000000 15 H 5.107513 3.741091 1.080772 1.797754 0.000000 16 C 3.488255 2.784333 1.344358 2.148400 2.136711 17 S 3.672967 2.903707 3.034011 2.903744 3.672793 18 O 4.382426 4.044747 3.862967 4.044482 4.381558 19 O 4.081102 2.968385 3.519435 2.968290 4.080713 16 17 18 19 16 C 0.000000 17 S 3.151241 0.000000 18 O 3.638000 1.403862 0.000000 19 O 4.035864 1.406121 2.644594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546196 0.6269898 0.6198213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3661033603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104678511414E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000102844 -0.000010528 0.000217397 2 6 -0.000173353 0.000011497 -0.000190373 3 6 -0.000368505 0.000005315 -0.000522048 4 6 -0.000173579 -0.000011329 -0.000190391 5 6 0.000102756 0.000010438 0.000217440 6 1 0.000030753 0.000002078 0.000040982 7 1 -0.000017582 0.000001496 -0.000022544 8 1 -0.000017613 -0.000001480 -0.000022542 9 1 0.000030746 -0.000002103 0.000040992 10 6 -0.000530821 -0.000024913 -0.000800889 11 1 -0.000046169 -0.000003082 -0.000077525 12 1 -0.000050450 -0.000006141 -0.000074564 13 6 -0.000530278 0.000025555 -0.000800289 14 1 -0.000050401 0.000006205 -0.000074499 15 1 -0.000046100 0.000003136 -0.000077451 16 6 -0.000368321 -0.000004853 -0.000521875 17 16 0.000835691 0.000001778 0.001522138 18 8 0.001097979 -0.000001675 0.000962448 19 8 0.000172403 -0.000001395 0.000373594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522138 RMS 0.000380841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004293533 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.59650 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880466 -0.729284 0.492225 2 6 0 -1.888477 -1.416501 -0.105619 3 6 0 -0.776931 0.744505 -0.799294 4 6 0 -1.888746 1.416547 -0.105051 5 6 0 -2.880611 0.728900 0.492507 6 1 0 -3.705753 -1.229554 0.997408 7 1 0 -1.870812 -2.506665 -0.105563 8 1 0 -1.871300 2.506713 -0.104576 9 1 0 -3.706009 1.228811 0.997866 10 6 0 0.184526 1.473244 -1.392298 11 1 0 0.195915 2.553884 -1.387135 12 1 0 1.010383 1.053113 -1.949957 13 6 0 0.184716 -1.472288 -1.393035 14 1 0 1.010459 -1.051775 -1.950575 15 1 0 0.196275 -2.552929 -1.388363 16 6 0 -0.776813 -0.743970 -0.799630 17 16 0 1.960440 -0.000004 0.609455 18 8 0 1.531461 -0.001007 1.946223 19 8 0 3.145248 0.000048 -0.147778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.874880 2.527186 0.000000 4 C 2.438203 2.833048 1.473006 0.000000 5 C 1.458184 2.438203 2.468696 1.346747 0.000000 6 H 1.089302 2.134037 3.962707 3.393933 2.184337 7 H 2.129751 1.090307 3.499706 3.923253 3.441840 8 H 3.441840 3.923252 2.187614 1.090306 2.129750 9 H 2.184337 3.393932 3.470422 2.134037 1.089302 10 C 4.218617 3.781999 1.344289 2.441040 3.674452 11 H 4.875993 4.663790 2.136782 2.698720 4.040870 12 H 4.927463 4.231308 2.147965 3.455533 4.605494 13 C 3.674453 2.441041 2.488266 3.781999 4.218617 14 H 4.605494 3.455535 2.783314 4.231308 4.927462 15 H 4.040870 2.698720 3.488152 4.663790 4.875993 16 C 2.468697 1.473006 1.488475 2.527185 2.874879 17 S 4.896934 4.163167 3.167344 4.163336 4.897015 18 O 4.702084 4.231980 3.663649 4.232612 4.702386 19 O 6.103340 5.229415 4.045019 5.229665 6.103456 6 7 8 9 10 6 H 0.000000 7 H 2.492904 0.000000 8 H 4.305726 5.013379 0.000000 9 H 2.458364 4.305727 2.492904 0.000000 10 C 5.305665 4.660448 2.636798 4.572624 0.000000 11 H 5.934936 5.614530 2.433220 4.761203 1.080712 12 H 6.011611 4.937114 3.717860 5.564610 1.081450 13 C 4.572624 2.636800 4.660449 5.305665 2.945533 14 H 5.564609 3.717862 4.937114 6.011609 2.714694 15 H 4.761203 2.433221 5.614531 5.934936 4.026192 16 C 3.470422 2.187615 3.499706 3.962706 2.488265 17 S 5.811028 4.633907 4.634188 5.811152 3.054725 18 O 5.462416 4.697191 4.698215 5.462867 3.890164 19 O 7.054048 5.607696 5.608119 7.054224 3.533414 11 12 13 14 15 11 H 0.000000 12 H 1.797899 0.000000 13 C 4.026192 2.714689 0.000000 14 H 3.739215 2.104888 1.081450 0.000000 15 H 5.106813 3.739210 1.080713 1.797899 0.000000 16 C 3.488151 2.783312 1.344290 2.147967 2.136783 17 S 3.690835 2.926133 3.054634 2.926165 3.690662 18 O 4.407089 4.069755 3.889606 4.069471 4.406188 19 O 4.093489 2.985707 3.533157 2.985588 4.093066 16 17 18 19 16 C 0.000000 17 S 3.167264 0.000000 18 O 3.663309 1.403913 0.000000 19 O 4.044878 1.406120 2.643700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437121 0.6239982 0.6184705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0624380063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106384139483E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 0.000092230 -0.000009858 0.000192169 2 6 -0.000161885 0.000011374 -0.000176746 3 6 -0.000345261 0.000005270 -0.000485696 4 6 -0.000162113 -0.000011214 -0.000176781 5 6 0.000092142 0.000009782 0.000192201 6 1 0.000028343 0.000001974 0.000036656 7 1 -0.000016230 0.000001439 -0.000020524 8 1 -0.000016262 -0.000001425 -0.000020525 9 1 0.000028336 -0.000001997 0.000036664 10 6 -0.000500230 -0.000021036 -0.000744921 11 1 -0.000043428 -0.000002557 -0.000071324 12 1 -0.000048227 -0.000004997 -0.000070675 13 6 -0.000499678 0.000021640 -0.000744314 14 1 -0.000048177 0.000005059 -0.000070611 15 1 -0.000043359 0.000002607 -0.000071249 16 6 -0.000345080 -0.000004829 -0.000485516 17 16 0.000793470 0.000001916 0.001440741 18 8 0.001047321 -0.000001723 0.000906350 19 8 0.000148089 -0.000001423 0.000334100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440741 RMS 0.000358298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380445 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.84085 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879231 -0.729294 0.495315 2 6 0 -1.890882 -1.416515 -0.108508 3 6 0 -0.782373 0.744508 -0.807029 4 6 0 -1.891155 1.416563 -0.107940 5 6 0 -2.879378 0.728909 0.495597 6 1 0 -3.701751 -1.229542 1.005004 7 1 0 -1.873759 -2.506683 -0.109447 8 1 0 -1.874254 2.506734 -0.108461 9 1 0 -3.702008 1.228794 1.005463 10 6 0 0.176584 1.472989 -1.404240 11 1 0 0.187724 2.553582 -1.400567 12 1 0 1.001380 1.051974 -1.962760 13 6 0 0.176783 -1.472023 -1.404967 14 1 0 1.001466 -1.050625 -1.963365 15 1 0 0.188098 -2.552616 -1.401781 16 6 0 -0.782252 -0.743966 -0.807362 17 16 0 1.965225 0.000009 0.618021 18 8 0 1.544007 -0.001029 1.957303 19 8 0 3.147001 0.000031 -0.143930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.874892 2.527202 0.000000 4 C 2.438219 2.833079 1.473018 0.000000 5 C 1.458203 2.438219 2.468706 1.346740 0.000000 6 H 1.089297 2.134036 3.962714 3.393932 2.184336 7 H 2.129747 1.090302 3.499712 3.923285 3.441860 8 H 3.441860 3.923285 2.187611 1.090302 2.129747 9 H 2.184335 3.393932 3.470436 2.134037 1.089297 10 C 4.218574 3.781875 1.344227 2.441132 3.674499 11 H 4.876255 4.663872 2.136849 2.699155 4.041285 12 H 4.926884 4.230469 2.147562 3.455436 4.605233 13 C 3.674499 2.441132 2.488076 3.781875 4.218574 14 H 4.605233 3.455437 2.782390 4.230470 4.926884 15 H 4.041285 2.699155 3.488062 4.663872 4.876255 16 C 2.468706 1.473018 1.488474 2.527201 2.874892 17 S 4.900581 4.171804 3.183448 4.171968 4.900659 18 O 4.715169 4.250840 3.689092 4.251487 4.715477 19 O 6.103771 5.233366 4.053878 5.233630 6.103892 6 7 8 9 10 6 H 0.000000 7 H 2.492918 0.000000 8 H 4.305729 5.013417 0.000000 9 H 2.458337 4.305730 2.492918 0.000000 10 C 5.305621 4.660278 2.636969 4.572721 0.000000 11 H 5.935218 5.614533 2.433821 4.761729 1.080656 12 H 6.011021 4.936114 3.718067 5.564483 1.081428 13 C 4.572721 2.636971 4.660278 5.305621 2.945013 14 H 5.564483 3.718068 4.936115 6.011020 2.713242 15 H 4.761729 2.433822 5.614534 5.935218 4.025623 16 C 3.470437 2.187612 3.499712 3.962713 2.488076 17 S 5.811727 4.642253 4.642526 5.811846 3.075459 18 O 5.471206 4.714964 4.716011 5.471667 3.916957 19 O 7.052468 5.611848 5.612292 7.052651 3.547022 11 12 13 14 15 11 H 0.000000 12 H 1.798033 0.000000 13 C 4.025623 2.713237 0.000000 14 H 3.737543 2.102599 1.081428 0.000000 15 H 5.106199 3.737539 1.080657 1.798033 0.000000 16 C 3.488061 2.782388 1.344227 2.147563 2.136850 17 S 3.708766 2.948907 3.075367 2.948935 3.708595 18 O 4.431798 4.095137 3.916374 4.094831 4.430861 19 O 4.105738 3.003068 3.546738 3.002922 4.105277 16 17 18 19 16 C 0.000000 17 S 3.183370 0.000000 18 O 3.688741 1.403960 0.000000 19 O 4.053726 1.406116 2.642872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329600 0.6210057 0.6170896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7597535835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107986818647E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000082147 -0.000009174 0.000169704 2 6 -0.000151502 0.000011114 -0.000164481 3 6 -0.000324375 0.000005272 -0.000453058 4 6 -0.000151730 -0.000010962 -0.000164530 5 6 0.000082058 0.000009109 0.000169721 6 1 0.000026068 0.000001868 0.000032818 7 1 -0.000014991 0.000001364 -0.000018700 8 1 -0.000015022 -0.000001351 -0.000018703 9 1 0.000026060 -0.000001888 0.000032824 10 6 -0.000473192 -0.000017988 -0.000695583 11 1 -0.000041018 -0.000002135 -0.000065948 12 1 -0.000046275 -0.000004066 -0.000067111 13 6 -0.000472629 0.000018557 -0.000694966 14 1 -0.000046223 0.000004124 -0.000067046 15 1 -0.000040947 0.000002182 -0.000065873 16 6 -0.000324194 -0.000004851 -0.000452871 17 16 0.000757542 0.000002061 0.001368486 18 8 0.001001712 -0.000001779 0.000855971 19 8 0.000126510 -0.000001457 0.000299346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368486 RMS 0.000338352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004436942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.08520 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878078 -0.729303 0.498218 2 6 0 -1.893278 -1.416525 -0.111361 3 6 0 -0.787808 0.744510 -0.814688 4 6 0 -1.893555 1.416576 -0.110795 5 6 0 -2.878226 0.728917 0.498500 6 1 0 -3.697882 -1.229532 1.012272 7 1 0 -1.876655 -2.506694 -0.113203 8 1 0 -1.877156 2.506749 -0.112217 9 1 0 -3.698141 1.228779 1.012733 10 6 0 0.168612 1.472771 -1.416093 11 1 0 0.179511 2.553318 -1.413770 12 1 0 0.992240 1.050959 -1.975692 13 6 0 0.168820 -1.471795 -1.416808 14 1 0 0.992337 -1.049599 -1.976284 15 1 0 0.179899 -2.552341 -1.414968 16 6 0 -0.787683 -0.743961 -0.815018 17 16 0 1.970075 0.000023 0.626657 18 8 0 1.556742 -0.001053 1.968437 19 8 0 3.148610 0.000011 -0.140287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.874905 2.527213 0.000000 4 C 2.438232 2.833101 1.473029 0.000000 5 C 1.458219 2.438232 2.468716 1.346734 0.000000 6 H 1.089292 2.134036 3.962720 3.393929 2.184334 7 H 2.129743 1.090297 3.499714 3.923307 3.441875 8 H 3.441875 3.923307 2.187608 1.090297 2.129743 9 H 2.184334 3.393929 3.470450 2.134037 1.089292 10 C 4.218535 3.781765 1.344169 2.441208 3.674535 11 H 4.876489 4.663944 2.136912 2.699543 4.041655 12 H 4.926351 4.229708 2.147187 3.455334 4.604981 13 C 3.674536 2.441208 2.487909 3.781765 4.218534 14 H 4.604982 3.455336 2.781555 4.229709 4.926351 15 H 4.041655 2.699543 3.487982 4.663945 4.876489 16 C 2.468716 1.473030 1.488471 2.527213 2.874904 17 S 4.904386 4.180524 3.199633 4.180682 4.904461 18 O 4.728586 4.269867 3.714642 4.270530 4.728903 19 O 6.104142 5.237179 4.062570 5.237456 6.104269 6 7 8 9 10 6 H 0.000000 7 H 2.492931 0.000000 8 H 4.305729 5.013443 0.000000 9 H 2.458311 4.305730 2.492931 0.000000 10 C 5.305579 4.660127 2.637113 4.572801 0.000000 11 H 5.935470 5.614536 2.434356 4.762195 1.080604 12 H 6.010475 4.935213 3.718238 5.564349 1.081407 13 C 4.572801 2.637115 4.660127 5.305578 2.944566 14 H 5.564350 3.718240 4.935214 6.010475 2.711953 15 H 4.762195 2.434356 5.614537 5.935470 4.025129 16 C 3.470450 2.187609 3.499714 3.962720 2.487909 17 S 5.812593 4.650630 4.650892 5.812708 3.096302 18 O 5.480373 4.732830 4.733904 5.480845 3.943870 19 O 7.050859 5.615834 5.616301 7.051051 3.560490 11 12 13 14 15 11 H 0.000000 12 H 1.798157 0.000000 13 C 4.025128 2.711947 0.000000 14 H 3.736056 2.100558 1.081407 0.000000 15 H 5.105660 3.736052 1.080605 1.798156 0.000000 16 C 3.487982 2.781552 1.344169 2.147189 2.136912 17 S 3.726765 2.972011 3.096210 2.972033 3.726597 18 O 4.456558 4.120868 3.943260 4.120538 4.455581 19 O 4.117849 3.020453 3.560178 3.020279 4.117348 16 17 18 19 16 C 0.000000 17 S 3.199558 0.000000 18 O 3.714279 1.404001 0.000000 19 O 4.062407 1.406110 2.642113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223709 0.6180122 0.6156774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4581416501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109498391100E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072827 -0.000008507 0.000149931 2 6 -0.000142264 0.000010775 -0.000153662 3 6 -0.000305765 0.000005298 -0.000424010 4 6 -0.000142494 -0.000010629 -0.000153727 5 6 0.000072740 0.000008451 0.000149940 6 1 0.000023973 0.000001763 0.000029453 7 1 -0.000013880 0.000001285 -0.000017091 8 1 -0.000013912 -0.000001273 -0.000017096 9 1 0.000023964 -0.000001781 0.000029457 10 6 -0.000449212 -0.000015592 -0.000651972 11 1 -0.000038883 -0.000001797 -0.000061267 12 1 -0.000044544 -0.000003310 -0.000063829 13 6 -0.000448637 0.000016129 -0.000651344 14 1 -0.000044490 0.000003365 -0.000063763 15 1 -0.000038811 0.000001840 -0.000061190 16 6 -0.000305584 -0.000004895 -0.000423815 17 16 0.000726344 0.000002219 0.001303930 18 8 0.000961077 -0.000001842 0.000810776 19 8 0.000107551 -0.000001500 0.000269279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303930 RMS 0.000320700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004475824 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.32955 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877010 -0.729310 0.500937 2 6 0 -1.895666 -1.416531 -0.114180 3 6 0 -0.793234 0.744511 -0.822269 4 6 0 -1.895948 1.416584 -0.113615 5 6 0 -2.877160 0.728923 0.501219 6 1 0 -3.694151 -1.229522 1.019219 7 1 0 -1.879500 -2.506701 -0.116834 8 1 0 -1.880008 2.506758 -0.115850 9 1 0 -3.694413 1.228765 1.019681 10 6 0 0.160612 1.472584 -1.427856 11 1 0 0.171278 2.553086 -1.426759 12 1 0 0.982974 1.050055 -1.988737 13 6 0 0.160830 -1.471598 -1.428559 14 1 0 0.983081 -1.048683 -1.989314 15 1 0 0.171681 -2.552099 -1.427938 16 6 0 -0.793106 -0.743955 -0.822596 17 16 0 1.974990 0.000039 0.635359 18 8 0 1.569662 -0.001079 1.979618 19 8 0 3.150080 -0.000010 -0.136835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.874916 2.527221 0.000000 4 C 2.438242 2.833115 1.473041 0.000000 5 C 1.458234 2.438241 2.468727 1.346728 0.000000 6 H 1.089287 2.134037 3.962726 3.393925 2.184332 7 H 2.129738 1.090293 3.499712 3.923321 3.441886 8 H 3.441886 3.923321 2.187606 1.090293 2.129738 9 H 2.184331 3.393924 3.470464 2.134037 1.089287 10 C 4.218498 3.781668 1.344116 2.441271 3.674564 11 H 4.876699 4.664009 2.136969 2.699889 4.041985 12 H 4.925860 4.229016 2.146840 3.455230 4.604741 13 C 3.674564 2.441271 2.487763 3.781668 4.218498 14 H 4.604743 3.455232 2.780798 4.229019 4.925861 15 H 4.041985 2.699890 3.487913 4.664010 4.876699 16 C 2.468727 1.473042 1.488466 2.527221 2.874916 17 S 4.908353 4.189327 3.215896 4.189478 4.908425 18 O 4.742332 4.289055 3.740288 4.289737 4.742657 19 O 6.104462 5.240859 4.071101 5.241152 6.104595 6 7 8 9 10 6 H 0.000000 7 H 2.492942 0.000000 8 H 4.305727 5.013459 0.000000 9 H 2.458287 4.305727 2.492942 0.000000 10 C 5.305539 4.659994 2.637234 4.572866 0.000000 11 H 5.935694 5.614538 2.434831 4.762610 1.080555 12 H 6.009972 4.934398 3.718381 5.564213 1.081387 13 C 4.572866 2.637235 4.659994 5.305539 2.944182 14 H 5.564214 3.718382 4.934401 6.009973 2.710808 15 H 4.762610 2.434831 5.614539 5.935694 4.024699 16 C 3.470464 2.187607 3.499712 3.962726 2.487762 17 S 5.813633 4.659038 4.659288 5.813743 3.117245 18 O 5.489915 4.750787 4.751890 5.490399 3.970892 19 O 7.049231 5.619660 5.620153 7.049433 3.573820 11 12 13 14 15 11 H 0.000000 12 H 1.798270 0.000000 13 C 4.024698 2.710803 0.000000 14 H 3.734734 2.098738 1.081387 0.000000 15 H 5.105186 3.734730 1.080556 1.798269 0.000000 16 C 3.487912 2.780794 1.344117 2.146842 2.136970 17 S 3.744831 2.995415 3.117154 2.995432 3.744667 18 O 4.481366 4.146918 3.970252 4.146561 4.480345 19 O 4.129827 3.037849 3.573477 3.037644 4.129282 16 17 18 19 16 C 0.000000 17 S 3.215823 0.000000 18 O 3.739912 1.404038 0.000000 19 O 4.070926 1.406101 2.641419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119519 0.6150180 0.6142331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1577045081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110929397729E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-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 0.000064407 -0.000007888 0.000132686 2 6 -0.000134165 0.000010396 -0.000144262 3 6 -0.000289269 0.000005326 -0.000398291 4 6 -0.000134399 -0.000010256 -0.000144339 5 6 0.000064320 0.000007843 0.000132688 6 1 0.000022083 0.000001666 0.000026522 7 1 -0.000012906 0.000001208 -0.000015698 8 1 -0.000012935 -0.000001195 -0.000015703 9 1 0.000022077 -0.000001681 0.000026527 10 6 -0.000427871 -0.000013712 -0.000613333 11 1 -0.000036976 -0.000001524 -0.000057163 12 1 -0.000042995 -0.000002695 -0.000060794 13 6 -0.000427286 0.000014220 -0.000612699 14 1 -0.000042939 0.000002746 -0.000060725 15 1 -0.000036908 0.000001564 -0.000057090 16 6 -0.000289087 -0.000004942 -0.000398082 17 16 0.000698766 0.000002391 0.001245973 18 8 0.000925078 -0.000001910 0.000770183 19 8 0.000091005 -0.000001558 0.000243602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245973 RMS 0.000305058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004509090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.57390 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876027 -0.729317 0.503480 2 6 0 -1.898050 -1.416533 -0.116969 3 6 0 -0.798655 0.744510 -0.829775 4 6 0 -1.898336 1.416590 -0.116406 5 6 0 -2.876179 0.728929 0.503762 6 1 0 -3.690556 -1.229513 1.025861 7 1 0 -1.882299 -2.506703 -0.120352 8 1 0 -1.882815 2.506764 -0.119369 9 1 0 -3.690821 1.228752 1.026324 10 6 0 0.152587 1.472424 -1.439528 11 1 0 0.163028 2.552883 -1.439543 12 1 0 0.973591 1.049248 -2.001874 13 6 0 0.152816 -1.471428 -1.440219 14 1 0 0.973710 -1.047865 -2.002435 15 1 0 0.163448 -2.551886 -1.440704 16 6 0 -0.798522 -0.743948 -0.830098 17 16 0 1.979967 0.000057 0.644120 18 8 0 1.582764 -0.001108 1.990835 19 8 0 3.151420 -0.000033 -0.133560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.874928 2.527226 0.000000 4 C 2.438248 2.833123 1.473053 0.000000 5 C 1.458247 2.438248 2.468739 1.346723 0.000000 6 H 1.089282 2.134037 3.962732 3.393919 2.184329 7 H 2.129733 1.090289 3.499708 3.923328 3.441894 8 H 3.441894 3.923327 2.187605 1.090289 2.129732 9 H 2.184329 3.393918 3.470478 2.134038 1.089282 10 C 4.218465 3.781580 1.344068 2.441322 3.674586 11 H 4.876888 4.664066 2.137022 2.700199 4.042279 12 H 4.925409 4.228388 2.146517 3.455126 4.604513 13 C 3.674586 2.441323 2.487633 3.781580 4.218465 14 H 4.604515 3.455127 2.780111 4.228391 4.925410 15 H 4.042279 2.700199 3.487850 4.664066 4.876887 16 C 2.468739 1.473053 1.488458 2.527225 2.874927 17 S 4.912479 4.198214 3.232230 4.198356 4.912546 18 O 4.756399 4.308403 3.766024 4.309105 4.756733 19 O 6.104736 5.244416 4.079479 5.244726 6.104877 6 7 8 9 10 6 H 0.000000 7 H 2.492952 0.000000 8 H 4.305722 5.013467 0.000000 9 H 2.458265 4.305722 2.492952 0.000000 10 C 5.305502 4.659876 2.637335 4.572919 0.000000 11 H 5.935895 5.614539 2.435253 4.762979 1.080510 12 H 6.009509 4.933662 3.718498 5.564076 1.081369 13 C 4.572919 2.637336 4.659876 5.305502 2.943852 14 H 5.564077 3.718499 4.933665 6.009511 2.709790 15 H 4.762979 2.435253 5.614539 5.935894 4.024324 16 C 3.470478 2.187606 3.499707 3.962731 2.487633 17 S 5.814843 4.667480 4.667716 5.814947 3.138275 18 O 5.499824 4.768835 4.769970 5.500321 3.998011 19 O 7.047590 5.623336 5.623856 7.047801 3.587016 11 12 13 14 15 11 H 0.000000 12 H 1.798374 0.000000 13 C 4.024324 2.709784 0.000000 14 H 3.733556 2.097113 1.081369 0.000000 15 H 5.104769 3.733551 1.080510 1.798373 0.000000 16 C 3.487850 2.780107 1.344068 2.146520 2.137023 17 S 3.762956 3.019085 3.138187 3.019097 3.762797 18 O 4.506219 4.173256 3.997340 4.172871 4.505151 19 O 4.141673 3.055246 3.586640 3.055007 4.141081 16 17 18 19 16 C 0.000000 17 S 3.232160 0.000000 18 O 3.765634 1.404071 0.000000 19 O 4.079291 1.406090 2.640784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017089 0.6127579 0.6120221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8585511579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112289090806E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-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 0.000056909 -0.000007309 0.000117721 2 6 -0.000127087 0.000010010 -0.000136139 3 6 -0.000274708 0.000005353 -0.000375592 4 6 -0.000127316 -0.000009875 -0.000136228 5 6 0.000056826 0.000007272 0.000117719 6 1 0.000020398 0.000001572 0.000023989 7 1 -0.000012061 0.000001137 -0.000014505 8 1 -0.000012093 -0.000001125 -0.000014513 9 1 0.000020390 -0.000001586 0.000023991 10 6 -0.000408769 -0.000012232 -0.000578980 11 1 -0.000035277 -0.000001304 -0.000053570 12 1 -0.000041599 -0.000002196 -0.000057978 13 6 -0.000408175 0.000012710 -0.000578333 14 1 -0.000041542 0.000002246 -0.000057910 15 1 -0.000035201 0.000001342 -0.000053489 16 6 -0.000274528 -0.000004982 -0.000375382 17 16 0.000674037 0.000002582 0.001193732 18 8 0.000893182 -0.000001995 0.000733634 19 8 0.000076615 -0.000001620 0.000221835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193732 RMS 0.000291157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004542366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.81825 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875126 -0.729323 0.505857 2 6 0 -1.900432 -1.416533 -0.119734 3 6 0 -0.804070 0.744508 -0.837207 4 6 0 -1.900722 1.416592 -0.119172 5 6 0 -2.875280 0.728934 0.506139 6 1 0 -3.687092 -1.229505 1.032215 7 1 0 -1.885059 -2.506702 -0.123769 8 1 0 -1.885582 2.506766 -0.122789 9 1 0 -3.687359 1.228740 1.032680 10 6 0 0.144542 1.472286 -1.451109 11 1 0 0.154768 2.552704 -1.452132 12 1 0 0.964104 1.048526 -2.015082 13 6 0 0.144783 -1.471280 -1.451786 14 1 0 0.964236 -1.047131 -2.015626 15 1 0 0.155206 -2.551696 -1.453274 16 6 0 -0.803933 -0.743939 -0.837527 17 16 0 1.985001 0.000078 0.652932 18 8 0 1.596043 -0.001139 2.002082 19 8 0 3.152638 -0.000058 -0.130444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.874939 2.527227 0.000000 4 C 2.438253 2.833125 1.473064 0.000000 5 C 1.458258 2.438252 2.468751 1.346718 0.000000 6 H 1.089277 2.134038 3.962737 3.393912 2.184326 7 H 2.129727 1.090285 3.499700 3.923328 3.441899 8 H 3.441898 3.923328 2.187605 1.090285 2.129727 9 H 2.184325 3.393911 3.470492 2.134039 1.089277 10 C 4.218435 3.781502 1.344024 2.441365 3.674604 11 H 4.877057 4.664116 2.137072 2.700477 4.042543 12 H 4.924994 4.227816 2.146218 3.455022 4.604298 13 C 3.674604 2.441365 2.487518 3.781502 4.218435 14 H 4.604300 3.455024 2.779487 4.227820 4.924997 15 H 4.042542 2.700476 3.487795 4.664116 4.877056 16 C 2.468752 1.473065 1.488447 2.527227 2.874939 17 S 4.916756 4.207183 3.248631 4.207315 4.916818 18 O 4.770775 4.327907 3.791846 4.328632 4.771119 19 O 6.104969 5.247860 4.087717 5.248188 6.105117 6 7 8 9 10 6 H 0.000000 7 H 2.492962 0.000000 8 H 4.305716 5.013468 0.000000 9 H 2.458245 4.305716 2.492962 0.000000 10 C 5.305468 4.659770 2.637420 4.572962 0.000000 11 H 5.936074 5.614538 2.435630 4.763309 1.080467 12 H 6.009082 4.932995 3.718595 5.563941 1.081351 13 C 4.572962 2.637420 4.659770 5.305468 2.943566 14 H 5.563942 3.718596 4.932999 6.009085 2.708882 15 H 4.763308 2.435629 5.614538 5.936074 4.023997 16 C 3.470492 2.187605 3.499699 3.962737 2.487517 17 S 5.816216 4.675957 4.676178 5.816312 3.159379 18 O 5.510086 4.786979 4.788150 5.510597 4.025216 19 O 7.045937 5.626873 5.627423 7.046159 3.600083 11 12 13 14 15 11 H 0.000000 12 H 1.798469 0.000000 13 C 4.023997 2.708876 0.000000 14 H 3.732503 2.095657 1.081352 0.000000 15 H 5.104401 3.732498 1.080468 1.798468 0.000000 16 C 3.487794 2.779482 1.344024 2.146221 2.137072 17 S 3.781131 3.042987 3.159293 3.042993 3.780979 18 O 4.531114 4.199851 4.024509 4.199436 4.529994 19 O 4.153394 3.072633 3.599671 3.072357 4.152751 16 17 18 19 16 C 0.000000 17 S 3.248565 0.000000 18 O 3.791440 1.404100 0.000000 19 O 4.087515 1.406078 2.640200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916463 0.6112494 0.6090282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5607899677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113585470091E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 0.000050345 -0.000006820 0.000104769 2 6 -0.000120960 0.000009636 -0.000129140 3 6 -0.000261811 0.000005369 -0.000355535 4 6 -0.000121192 -0.000009504 -0.000129243 5 6 0.000050263 0.000006790 0.000104758 6 1 0.000018911 0.000001490 0.000021796 7 1 -0.000011333 0.000001072 -0.000013495 8 1 -0.000011367 -0.000001062 -0.000013506 9 1 0.000018902 -0.000001504 0.000021797 10 6 -0.000391614 -0.000011071 -0.000548335 11 1 -0.000033739 -0.000001127 -0.000050388 12 1 -0.000040322 -0.000001793 -0.000055359 13 6 -0.000390999 0.000011524 -0.000547665 14 1 -0.000040264 0.000001841 -0.000055292 15 1 -0.000033661 0.000001162 -0.000050304 16 6 -0.000261629 -0.000005012 -0.000355315 17 16 0.000651550 0.000002775 0.001146420 18 8 0.000864841 -0.000002082 0.000700548 19 8 0.000064078 -0.000001686 0.000203488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146420 RMS 0.000278746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004590162 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.06260 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874302 -0.729328 0.508080 2 6 0 -1.902816 -1.416530 -0.122479 3 6 0 -0.809482 0.744505 -0.844573 4 6 0 -1.903111 1.416592 -0.121919 5 6 0 -2.874458 0.728939 0.508363 6 1 0 -3.683750 -1.229497 1.038304 7 1 0 -1.887787 -2.506698 -0.127101 8 1 0 -1.888318 2.506765 -0.126124 9 1 0 -3.684020 1.228729 1.038769 10 6 0 0.136480 1.472168 -1.462597 11 1 0 0.146500 2.552546 -1.464538 12 1 0 0.954525 1.047878 -2.028342 13 6 0 0.136733 -1.471151 -1.463260 14 1 0 0.954671 -1.046472 -2.028868 15 1 0 0.146957 -2.551528 -1.465657 16 6 0 -0.809341 -0.743930 -0.844888 17 16 0 1.990086 0.000101 0.661787 18 8 0 1.609497 -0.001173 2.013351 19 8 0 3.153741 -0.000086 -0.127469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.874950 2.527226 0.000000 4 C 2.438255 2.833122 1.473076 0.000000 5 C 1.458267 2.438254 2.468765 1.346714 0.000000 6 H 1.089271 2.134040 3.962743 3.393904 2.184322 7 H 2.129721 1.090282 3.499690 3.923324 3.441901 8 H 3.441900 3.923323 2.187604 1.090281 2.129721 9 H 2.184322 3.393903 3.470507 2.134040 1.089271 10 C 4.218408 3.781431 1.343983 2.441400 3.674618 11 H 4.877209 4.664159 2.137117 2.700726 4.042780 12 H 4.924613 4.227294 2.145941 3.454921 4.604096 13 C 3.674618 2.441401 2.487414 3.781431 4.218407 14 H 4.604098 3.454923 2.778919 4.227298 4.924616 15 H 4.042779 2.700725 3.487744 4.664160 4.877209 16 C 2.468765 1.473076 1.488435 2.527226 2.874950 17 S 4.921175 4.216230 3.265094 4.216352 4.921232 18 O 4.785447 4.347567 3.817751 4.348316 4.785802 19 O 6.105163 5.251200 4.095826 5.251548 6.105320 6 7 8 9 10 6 H 0.000000 7 H 2.492970 0.000000 8 H 4.305708 5.013463 0.000000 9 H 2.458226 4.305708 2.492970 0.000000 10 C 5.305437 4.659676 2.637491 4.572999 0.000000 11 H 5.936235 5.614536 2.435966 4.763604 1.080427 12 H 6.008689 4.932389 3.718674 5.563809 1.081335 13 C 4.572998 2.637491 4.659676 5.305436 2.943319 14 H 5.563811 3.718675 4.932394 6.008693 2.708070 15 H 4.763603 2.435965 5.614536 5.936234 4.023710 16 C 3.470507 2.187605 3.499689 3.962742 2.487414 17 S 5.817739 4.684472 4.684675 5.817827 3.180541 18 O 5.520685 4.805225 4.806435 5.521213 4.052497 19 O 7.044272 5.630285 5.630866 7.044506 3.613027 11 12 13 14 15 11 H 0.000000 12 H 1.798556 0.000000 13 C 4.023709 2.708063 0.000000 14 H 3.731560 2.094350 1.081336 0.000000 15 H 5.104074 3.731555 1.080428 1.798555 0.000000 16 C 3.487743 2.778913 1.343983 2.145944 2.137118 17 S 3.799347 3.067086 3.180459 3.067087 3.799204 18 O 4.556045 4.226674 4.051751 4.226225 4.554868 19 O 4.164994 3.089999 3.612576 3.089685 4.164295 16 17 18 19 16 C 0.000000 17 S 3.265032 0.000000 18 O 3.817327 1.404127 0.000000 19 O 4.095608 1.406065 2.639659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817674 0.6097096 0.6060356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2645270322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114825345003E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000044645 -0.000006375 0.000093574 2 6 -0.000115621 0.000009280 -0.000123127 3 6 -0.000250376 0.000005363 -0.000337742 4 6 -0.000115857 -0.000009154 -0.000123242 5 6 0.000044561 0.000006353 0.000093551 6 1 0.000017606 0.000001414 0.000019893 7 1 -0.000010709 0.000001018 -0.000012638 8 1 -0.000010742 -0.000001008 -0.000012651 9 1 0.000017598 -0.000001426 0.000019894 10 6 -0.000376062 -0.000010156 -0.000520831 11 1 -0.000032346 -0.000000984 -0.000047560 12 1 -0.000039143 -0.000001464 -0.000052915 13 6 -0.000375426 0.000010585 -0.000520139 14 1 -0.000039082 0.000001510 -0.000052846 15 1 -0.000032267 0.000001017 -0.000047476 16 6 -0.000250193 -0.000005016 -0.000337510 17 16 0.000630840 0.000002994 0.001103345 18 8 0.000839463 -0.000002187 0.000670400 19 8 0.000053112 -0.000001763 0.000188021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103345 RMS 0.000267591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004653757 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.30695 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873550 -0.729333 0.510162 2 6 0 -1.905203 -1.416525 -0.125211 3 6 0 -0.814894 0.744502 -0.851876 4 6 0 -1.905504 1.416590 -0.124654 5 6 0 -2.873708 0.728942 0.510444 6 1 0 -3.680520 -1.229490 1.044149 7 1 0 -1.890489 -2.506692 -0.130363 8 1 0 -1.891029 2.506761 -0.129389 9 1 0 -3.680792 1.228718 1.044615 10 6 0 0.128405 1.472064 -1.473994 11 1 0 0.138231 2.552405 -1.476767 12 1 0 0.944865 1.047294 -2.041634 13 6 0 0.128672 -1.471038 -1.474640 14 1 0 0.945026 -1.045876 -2.042141 15 1 0 0.138709 -2.551376 -1.477863 16 6 0 -0.814747 -0.743919 -0.852186 17 16 0 1.995216 0.000127 0.670679 18 8 0 1.623121 -0.001211 2.024634 19 8 0 3.154735 -0.000116 -0.124617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.874961 2.527223 0.000000 4 C 2.438256 2.833115 1.473087 0.000000 5 C 1.458275 2.438255 2.468779 1.346710 0.000000 6 H 1.089266 2.134042 3.962748 3.393895 2.184318 7 H 2.129715 1.090278 3.499678 3.923315 3.441901 8 H 3.441900 3.923314 2.187604 1.090277 2.129715 9 H 2.184318 3.393895 3.470521 2.134042 1.089266 10 C 4.218383 3.781366 1.343946 2.441430 3.674629 11 H 4.877347 4.664197 2.137159 2.700951 4.042993 12 H 4.924263 4.226816 2.145684 3.454822 4.603906 13 C 3.674629 2.441430 2.487321 3.781366 4.218383 14 H 4.603909 3.454824 2.778399 4.226821 4.924266 15 H 4.042992 2.700950 3.487697 4.664197 4.877346 16 C 2.468780 1.473087 1.488421 2.527222 2.874960 17 S 4.925724 4.225353 3.281613 4.225463 4.925775 18 O 4.800400 4.367381 3.843737 4.368157 4.800767 19 O 6.105319 5.254445 4.103817 5.254814 6.105485 6 7 8 9 10 6 H 0.000000 7 H 2.492977 0.000000 8 H 4.305699 5.013453 0.000000 9 H 2.458208 4.305699 2.492977 0.000000 10 C 5.305408 4.659590 2.637550 4.573029 0.000000 11 H 5.936380 5.614532 2.436268 4.763869 1.080389 12 H 6.008327 4.931836 3.718739 5.563682 1.081320 13 C 4.573028 2.637550 4.659590 5.305407 2.943102 14 H 5.563684 3.718739 4.931841 6.008331 2.707339 15 H 4.763868 2.436267 5.614532 5.936379 4.023456 16 C 3.470522 2.187605 3.499677 3.962747 2.487321 17 S 5.819400 4.693028 4.693210 5.819478 3.201750 18 O 5.531603 4.823578 4.824831 5.532148 4.079842 19 O 7.042591 5.633582 5.634198 7.042838 3.625852 11 12 13 14 15 11 H 0.000000 12 H 1.798637 0.000000 13 C 4.023455 2.707332 0.000000 14 H 3.730710 2.093170 1.081320 0.000000 15 H 5.103782 3.730704 1.080390 1.798635 0.000000 16 C 3.487696 2.778393 1.343946 2.145687 2.137160 17 S 3.817596 3.091349 3.201673 3.091345 3.817463 18 O 4.581011 4.253696 4.079055 4.253210 4.579772 19 O 4.176478 3.107337 3.625360 3.106980 4.175718 16 17 18 19 16 C 0.000000 17 S 3.281557 0.000000 18 O 3.843294 1.404154 0.000000 19 O 4.103583 1.406052 2.639152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720740 0.6081391 0.6030455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9698636924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116014420578E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039729 -0.000006015 0.000083849 2 6 -0.000110957 0.000008954 -0.000117904 3 6 -0.000240141 0.000005348 -0.000321862 4 6 -0.000111191 -0.000008832 -0.000118027 5 6 0.000039643 0.000005998 0.000083818 6 1 0.000016464 0.000001351 0.000018235 7 1 -0.000010171 0.000000970 -0.000011913 8 1 -0.000010205 -0.000000961 -0.000011927 9 1 0.000016456 -0.000001362 0.000018237 10 6 -0.000361856 -0.000009432 -0.000495964 11 1 -0.000031068 -0.000000870 -0.000045033 12 1 -0.000038038 -0.000001202 -0.000050626 13 6 -0.000361198 0.000009838 -0.000495251 14 1 -0.000037975 0.000001245 -0.000050555 15 1 -0.000030984 0.000000901 -0.000044944 16 6 -0.000239955 -0.000005013 -0.000321618 17 16 0.000611528 0.000003232 0.001063859 18 8 0.000816491 -0.000002301 0.000642695 19 8 0.000043429 -0.000001851 0.000174931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063859 RMS 0.000257477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004738629 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.55131 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872863 -0.729337 0.512113 2 6 0 -1.907597 -1.416519 -0.127935 3 6 0 -0.820306 0.744497 -0.859122 4 6 0 -1.907903 1.416587 -0.127381 5 6 0 -2.873023 0.728946 0.512394 6 1 0 -3.677391 -1.229484 1.049773 7 1 0 -1.893173 -2.506684 -0.133568 8 1 0 -1.893721 2.506756 -0.132599 9 1 0 -3.677666 1.228708 1.050239 10 6 0 0.120320 1.471973 -1.485299 11 1 0 0.129964 2.552278 -1.488829 12 1 0 0.935137 1.046765 -2.054942 13 6 0 0.120602 -1.470937 -1.485928 14 1 0 0.935315 -1.045336 -2.055428 15 1 0 0.130464 -2.551240 -1.489900 16 6 0 -0.820155 -0.743908 -0.859427 17 16 0 2.000385 0.000156 0.679603 18 8 0 1.636912 -0.001252 2.035925 19 8 0 3.155627 -0.000148 -0.121874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.874971 2.527217 0.000000 4 C 2.438255 2.833105 1.473097 0.000000 5 C 1.458282 2.438254 2.468794 1.346707 0.000000 6 H 1.089261 2.134044 3.962753 3.393886 2.184314 7 H 2.129709 1.090275 3.499664 3.923303 3.441899 8 H 3.441899 3.923302 2.187604 1.090274 2.129708 9 H 2.184313 3.393885 3.470536 2.134045 1.089261 10 C 4.218361 3.781306 1.343912 2.441455 3.674639 11 H 4.877472 4.664229 2.137198 2.701155 4.043187 12 H 4.923939 4.226377 2.145445 3.454727 4.603728 13 C 3.674639 2.441454 2.487236 3.781306 4.218360 14 H 4.603731 3.454729 2.777923 4.226383 4.923943 15 H 4.043186 2.701154 3.487653 4.664230 4.877471 16 C 2.468794 1.473098 1.488405 2.527216 2.874971 17 S 4.930391 4.234549 3.298184 4.234644 4.930436 18 O 4.815619 4.387347 3.869801 4.388152 4.815999 19 O 6.105436 5.257602 4.111700 5.257994 6.105612 6 7 8 9 10 6 H 0.000000 7 H 2.492984 0.000000 8 H 4.305690 5.013440 0.000000 9 H 2.458192 4.305690 2.492984 0.000000 10 C 5.305381 4.659511 2.637601 4.573055 0.000000 11 H 5.936511 5.614526 2.436541 4.764110 1.080354 12 H 6.007993 4.931329 3.718793 5.563560 1.081306 13 C 4.573054 2.637600 4.659511 5.305380 2.942910 14 H 5.563563 3.718793 4.931336 6.007997 2.706678 15 H 4.764108 2.436539 5.614527 5.936510 4.023228 16 C 3.470536 2.187605 3.499663 3.962752 2.487235 17 S 5.821183 4.701625 4.701784 5.821251 3.222994 18 O 5.542821 4.842043 4.843343 5.543385 4.107245 19 O 7.040891 5.636775 5.637429 7.041152 3.638565 11 12 13 14 15 11 H 0.000000 12 H 1.798711 0.000000 13 C 4.023227 2.706671 0.000000 14 H 3.729940 2.092101 1.081306 0.000000 15 H 5.103518 3.729934 1.080355 1.798709 0.000000 16 C 3.487652 2.777916 1.343912 2.145449 2.137199 17 S 3.835870 3.115747 3.222922 3.115738 3.835749 18 O 4.606007 4.280891 4.106412 4.280364 4.604700 19 O 4.187849 3.124637 3.638027 3.124233 4.187024 16 17 18 19 16 C 0.000000 17 S 3.298134 0.000000 18 O 3.869338 1.404181 0.000000 19 O 4.111447 1.406041 2.638673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625669 0.6065388 0.6000594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6768982610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117157378495E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-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 0.000035487 -0.000005686 0.000075367 2 6 -0.000106815 0.000008657 -0.000113339 3 6 -0.000230909 0.000005315 -0.000307551 4 6 -0.000107056 -0.000008540 -0.000113477 5 6 0.000035403 0.000005673 0.000075332 6 1 0.000015465 0.000001292 0.000016782 7 1 -0.000009703 0.000000929 -0.000011295 8 1 -0.000009737 -0.000000920 -0.000011310 9 1 0.000015458 -0.000001301 0.000016781 10 6 -0.000348721 -0.000008858 -0.000473283 11 1 -0.000029883 -0.000000778 -0.000042744 12 1 -0.000036991 -0.000000987 -0.000048473 13 6 -0.000348040 0.000009242 -0.000472543 14 1 -0.000036924 0.000001028 -0.000048401 15 1 -0.000029798 0.000000806 -0.000042653 16 6 -0.000230719 -0.000004989 -0.000307296 17 16 0.000593273 0.000003481 0.001027344 18 8 0.000795426 -0.000002421 0.000616994 19 8 0.000034782 -0.000001945 0.000163766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027344 RMS 0.000248210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004843434 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79566 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872236 -0.729340 0.513944 2 6 0 -1.910000 -1.416511 -0.130656 3 6 0 -0.825722 0.744491 -0.866317 4 6 0 -1.910311 1.416582 -0.130106 5 6 0 -2.872398 0.728948 0.514224 6 1 0 -3.674352 -1.229477 1.055193 7 1 0 -1.895844 -2.506674 -0.136730 8 1 0 -1.896402 2.506749 -0.135766 9 1 0 -3.674629 1.228698 1.055659 10 6 0 0.112230 1.471892 -1.496514 11 1 0 0.121703 2.552163 -1.500732 12 1 0 0.925352 1.046282 -2.068251 13 6 0 0.112527 -1.470846 -1.497124 14 1 0 0.925546 -1.044842 -2.068714 15 1 0 0.122226 -2.551115 -1.501776 16 6 0 -0.825565 -0.743895 -0.866616 17 16 0 2.005587 0.000189 0.688554 18 8 0 1.650866 -0.001297 2.047219 19 8 0 3.156419 -0.000184 -0.119226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.874981 2.527209 0.000000 4 C 2.438253 2.833093 1.473108 0.000000 5 C 1.458288 2.438252 2.468809 1.346704 0.000000 6 H 1.089256 2.134047 3.962757 3.393877 2.184309 7 H 2.129703 1.090272 3.499647 3.923288 3.441896 8 H 3.441896 3.923287 2.187604 1.090271 2.129702 9 H 2.184309 3.393876 3.470551 2.134047 1.089256 10 C 4.218341 3.781250 1.343880 2.441476 3.674648 11 H 4.877586 4.664257 2.137235 2.701341 4.043365 12 H 4.923640 4.225972 2.145223 3.454636 4.603561 13 C 3.674648 2.441476 2.487157 3.781250 4.218340 14 H 4.603565 3.454639 2.777483 4.225979 4.923645 15 H 4.043364 2.701340 3.487611 4.664258 4.877585 16 C 2.468809 1.473108 1.488387 2.527209 2.874981 17 S 4.935165 4.243815 3.314802 4.243893 4.935201 18 O 4.831089 4.407463 3.895943 4.408300 4.831485 19 O 6.105510 5.260676 4.119482 5.261094 6.105696 6 7 8 9 10 6 H 0.000000 7 H 2.492991 0.000000 8 H 4.305680 5.013423 0.000000 9 H 2.458176 4.305680 2.492991 0.000000 10 C 5.305356 4.659438 2.637644 4.573077 0.000000 11 H 5.936631 5.614519 2.436789 4.764329 1.080321 12 H 6.007683 4.930863 3.718838 5.563445 1.081293 13 C 4.573077 2.637644 4.659437 5.305356 2.942739 14 H 5.563447 3.718838 4.930870 6.007688 2.706076 15 H 4.764327 2.436787 5.614519 5.936630 4.023023 16 C 3.470551 2.187605 3.499647 3.962756 2.487156 17 S 5.823075 4.710267 4.710399 5.823131 3.244261 18 O 5.554321 4.860627 4.861978 5.554906 4.134698 19 O 7.039166 5.639872 5.640567 7.039441 3.651167 11 12 13 14 15 11 H 0.000000 12 H 1.798779 0.000000 13 C 4.023021 2.706068 0.000000 14 H 3.729238 2.091124 1.081293 0.000000 15 H 5.103278 3.729232 1.080322 1.798777 0.000000 16 C 3.487610 2.777476 1.343880 2.145227 2.137236 17 S 3.854162 3.140253 3.244196 3.140239 3.854055 18 O 4.631032 4.308234 4.133815 4.307665 4.629651 19 O 4.199112 3.141887 3.650580 3.141434 4.198216 16 17 18 19 16 C 0.000000 17 S 3.314759 0.000000 18 O 3.895458 1.404208 0.000000 19 O 4.119210 1.406031 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532463 0.6049097 0.5970783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3857216961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118257994818E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031845 -0.000005423 0.000067900 2 6 -0.000103114 0.000008386 -0.000109283 3 6 -0.000222436 0.000005286 -0.000294500 4 6 -0.000103357 -0.000008273 -0.000109433 5 6 0.000031761 0.000005416 0.000067857 6 1 0.000014587 0.000001242 0.000015492 7 1 -0.000009297 0.000000894 -0.000010763 8 1 -0.000009332 -0.000000885 -0.000010781 9 1 0.000014579 -0.000001251 0.000015491 10 6 -0.000336450 -0.000008403 -0.000452380 11 1 -0.000028778 -0.000000705 -0.000040667 12 1 -0.000035976 -0.000000812 -0.000046426 13 6 -0.000335743 0.000008765 -0.000451614 14 1 -0.000035906 0.000000851 -0.000046350 15 1 -0.000028690 0.000000732 -0.000040571 16 6 -0.000222242 -0.000004968 -0.000294232 17 16 0.000575789 0.000003750 0.000993249 18 8 0.000775825 -0.000002557 0.000592880 19 8 0.000026934 -0.000002046 0.000154130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993249 RMS 0.000239617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004972198 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.04001 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871662 -0.729343 0.515665 2 6 0 -1.912412 -1.416502 -0.133379 3 6 0 -0.831141 0.744485 -0.873464 4 6 0 -1.912730 1.416576 -0.132833 5 6 0 -2.871826 0.728951 0.515944 6 1 0 -3.671393 -1.229471 1.060428 7 1 0 -1.898507 -2.506663 -0.139860 8 1 0 -1.899075 2.506741 -0.138901 9 1 0 -3.671674 1.228689 1.060894 10 6 0 0.104137 1.471819 -1.507639 11 1 0 0.113450 2.552057 -1.512486 12 1 0 0.915519 1.045839 -2.081544 13 6 0 0.104450 -1.470763 -1.508229 14 1 0 0.915733 -1.044387 -2.081983 15 1 0 0.113999 -2.550999 -1.513500 16 6 0 -0.830978 -0.743883 -0.873757 17 16 0 2.010816 0.000225 0.697527 18 8 0 1.664980 -0.001347 2.058511 19 8 0 3.157115 -0.000223 -0.116661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.874991 2.527200 0.000000 4 C 2.438250 2.833078 1.473118 0.000000 5 C 1.458293 2.438250 2.468824 1.346702 0.000000 6 H 1.089250 2.134050 3.962761 3.393867 2.184305 7 H 2.129697 1.090269 3.499630 3.923271 3.441892 8 H 3.441892 3.923270 2.187605 1.090268 2.129696 9 H 2.184304 3.393866 3.470566 2.134050 1.089250 10 C 4.218323 3.781198 1.343851 2.441495 3.674656 11 H 4.877691 4.664281 2.137269 2.701512 4.043528 12 H 4.923363 4.225597 2.145016 3.454550 4.603406 13 C 3.674656 2.441494 2.487083 3.781198 4.218322 14 H 4.603410 3.454552 2.777076 4.225604 4.923368 15 H 4.043527 2.701511 3.487571 4.664282 4.877690 16 C 2.468825 1.473118 1.488368 2.527200 2.874990 17 S 4.940034 4.253145 3.331464 4.253206 4.940062 18 O 4.846800 4.427729 3.922163 4.428600 4.847211 19 O 6.105538 5.263671 4.127169 5.264115 6.105736 6 7 8 9 10 6 H 0.000000 7 H 2.492997 0.000000 8 H 4.305669 5.013404 0.000000 9 H 2.458161 4.305669 2.492997 0.000000 10 C 5.305334 4.659369 2.637682 4.573098 0.000000 11 H 5.936740 5.614510 2.437016 4.764531 1.080290 12 H 6.007395 4.930431 3.718876 5.563335 1.081280 13 C 4.573097 2.637681 4.659369 5.305333 2.942582 14 H 5.563338 3.718876 4.930439 6.007400 2.705523 15 H 4.764529 2.437013 5.614511 5.936739 4.022834 16 C 3.470566 2.187606 3.499629 3.962761 2.487082 17 S 5.825063 4.718953 4.719056 5.825106 3.265544 18 O 5.566088 4.879332 4.880739 5.566696 4.162196 19 O 7.037408 5.642880 5.643618 7.037700 3.663660 11 12 13 14 15 11 H 0.000000 12 H 1.798843 0.000000 13 C 4.022833 2.705514 0.000000 14 H 3.728592 2.090227 1.081281 0.000000 15 H 5.103057 3.728586 1.080291 1.798841 0.000000 16 C 3.487569 2.777068 1.343851 2.145020 2.137270 17 S 3.872468 3.164841 3.265486 3.164823 3.872377 18 O 4.656086 4.335706 4.161258 4.335089 4.654625 19 O 4.210268 3.159076 3.663019 3.158570 4.209296 16 17 18 19 16 C 0.000000 17 S 3.331430 0.000000 18 O 3.921652 1.404237 0.000000 19 O 4.126876 1.406024 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441116 0.6032529 0.5941034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0964207179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119319242307E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 0.000028687 -0.000005183 0.000061272 2 6 -0.000099732 0.000008139 -0.000105640 3 6 -0.000214578 0.000005225 -0.000282452 4 6 -0.000099979 -0.000008029 -0.000105800 5 6 0.000028602 0.000005181 0.000061221 6 1 0.000013809 0.000001199 0.000014340 7 1 -0.000008931 0.000000864 -0.000010295 8 1 -0.000008968 -0.000000855 -0.000010317 9 1 0.000013800 -0.000001207 0.000014337 10 6 -0.000324807 -0.000008025 -0.000432884 11 1 -0.000027735 -0.000000646 -0.000038751 12 1 -0.000034983 -0.000000671 -0.000044475 13 6 -0.000324073 0.000008367 -0.000432087 14 1 -0.000034910 0.000000708 -0.000044397 15 1 -0.000027642 0.000000672 -0.000038649 16 6 -0.000214379 -0.000004917 -0.000282172 17 16 0.000558839 0.000004039 0.000961066 18 8 0.000757297 -0.000002702 0.000570004 19 8 0.000019684 -0.000002159 0.000145679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961066 RMS 0.000231543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120696 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28436 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871136 -0.729345 0.517282 2 6 0 -1.914836 -1.416492 -0.136108 3 6 0 -0.836564 0.744478 -0.880568 4 6 0 -1.915160 1.416569 -0.135566 5 6 0 -2.871303 0.728953 0.517561 6 1 0 -3.668507 -1.229466 1.065492 7 1 0 -1.901168 -2.506651 -0.142967 8 1 0 -1.901747 2.506733 -0.142015 9 1 0 -3.668791 1.228681 1.065958 10 6 0 0.096044 1.471751 -1.518676 11 1 0 0.105209 2.551959 -1.524098 12 1 0 0.905649 1.045430 -2.094810 13 6 0 0.096375 -1.470686 -1.519244 14 1 0 0.905883 -1.043967 -2.095223 15 1 0 0.105785 -2.550891 -1.525080 16 6 0 -0.836395 -0.743869 -0.880854 17 16 0 2.016068 0.000266 0.706522 18 8 0 1.679252 -0.001401 2.069797 19 8 0 3.157713 -0.000266 -0.114171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.875000 2.527189 0.000000 4 C 2.438247 2.833062 1.473127 0.000000 5 C 1.458297 2.438246 2.468839 1.346700 0.000000 6 H 1.089245 2.134053 3.962765 3.393857 2.184300 7 H 2.129691 1.090266 3.499611 3.923252 3.441887 8 H 3.441887 3.923251 2.187605 1.090265 2.129691 9 H 2.184299 3.393856 3.470580 2.134053 1.089245 10 C 4.218306 3.781148 1.343825 2.441511 3.674664 11 H 4.877788 4.664301 2.137301 2.701670 4.043680 12 H 4.923104 4.225247 2.144822 3.454468 4.603260 13 C 3.674664 2.441511 2.487013 3.781148 4.218305 14 H 4.603265 3.454470 2.776697 4.225255 4.923110 15 H 4.043678 2.701669 3.487532 4.664302 4.877787 16 C 2.468840 1.473128 1.488347 2.527189 2.874999 17 S 4.944989 4.262539 3.348166 4.262579 4.945007 18 O 4.862740 4.448142 3.948458 4.449052 4.863169 19 O 6.105515 5.266586 4.134762 5.267060 6.105725 6 7 8 9 10 6 H 0.000000 7 H 2.493003 0.000000 8 H 4.305658 5.013384 0.000000 9 H 2.458147 4.305658 2.493003 0.000000 10 C 5.305312 4.659304 2.637716 4.573117 0.000000 11 H 5.936841 5.614500 2.437226 4.764717 1.080260 12 H 6.007126 4.930029 3.718909 5.563231 1.081269 13 C 4.573116 2.637715 4.659304 5.305311 2.942437 14 H 5.563234 3.718909 4.930038 6.007132 2.705011 15 H 4.764715 2.437223 5.614500 5.936840 4.022659 16 C 3.470580 2.187606 3.499610 3.962764 2.487013 17 S 5.827134 4.727685 4.727755 5.827162 3.286833 18 O 5.578109 4.898164 4.899633 5.578742 4.189734 19 O 7.035610 5.645801 5.646588 7.035920 3.676043 11 12 13 14 15 11 H 0.000000 12 H 1.798902 0.000000 13 C 4.022658 2.705002 0.000000 14 H 3.727995 2.089396 1.081269 0.000000 15 H 5.102850 3.727988 1.080262 1.798900 0.000000 16 C 3.487530 2.776688 1.343824 2.144827 2.137302 17 S 3.890782 3.189491 3.286785 3.189468 3.890710 18 O 4.681169 4.363286 4.188737 4.362618 4.679619 19 O 4.221318 3.176193 3.675344 3.175628 4.220262 16 17 18 19 16 C 0.000000 17 S 3.348140 0.000000 18 O 3.947921 1.404268 0.000000 19 O 4.134446 1.406019 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351622 0.6015695 0.5911360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8090765692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120343397061E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-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 0.000025936 -0.000004990 0.000055317 2 6 -0.000096600 0.000007914 -0.000102292 3 6 -0.000207158 0.000005171 -0.000271168 4 6 -0.000096852 -0.000007809 -0.000102473 5 6 0.000025851 0.000004992 0.000055262 6 1 0.000013110 0.000001159 0.000013292 7 1 -0.000008603 0.000000836 -0.000009886 8 1 -0.000008639 -0.000000829 -0.000009907 9 1 0.000013102 -0.000001166 0.000013289 10 6 -0.000313633 -0.000007720 -0.000414490 11 1 -0.000026733 -0.000000600 -0.000036964 12 1 -0.000033998 -0.000000554 -0.000042597 13 6 -0.000312865 0.000008041 -0.000413658 14 1 -0.000033920 0.000000589 -0.000042516 15 1 -0.000026637 0.000000623 -0.000036860 16 6 -0.000206950 -0.000004867 -0.000270872 17 16 0.000542220 0.000004342 0.000930353 18 8 0.000739507 -0.000002855 0.000548056 19 8 0.000012864 -0.000002278 0.000138116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930353 RMS 0.000223861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293302 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52872 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870654 -0.729347 0.518804 2 6 0 -1.917272 -1.416482 -0.138846 3 6 0 -0.841992 0.744471 -0.887632 4 6 0 -1.917602 1.416562 -0.138309 5 6 0 -2.870824 0.728954 0.519081 6 1 0 -3.665685 -1.229460 1.070398 7 1 0 -1.903829 -2.506639 -0.146061 8 1 0 -1.904420 2.506723 -0.145116 9 1 0 -3.665973 1.228672 1.070863 10 6 0 0.087954 1.471688 -1.529624 11 1 0 0.096983 2.551867 -1.535574 12 1 0 0.895752 1.045048 -2.108035 13 6 0 0.088305 -1.470613 -1.530169 14 1 0 0.896008 -1.043574 -2.108420 15 1 0 0.097589 -2.550789 -1.536521 16 6 0 -0.841816 -0.743855 -0.887911 17 16 0 2.021338 0.000312 0.715535 18 8 0 1.693683 -0.001460 2.081075 19 8 0 3.158212 -0.000313 -0.111750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.875008 2.527177 0.000000 4 C 2.438243 2.833044 1.473136 0.000000 5 C 1.458301 2.438242 2.468854 1.346699 0.000000 6 H 1.089240 2.134056 3.962768 3.393848 2.184295 7 H 2.129686 1.090263 3.499591 3.923233 3.441882 8 H 3.441882 3.923231 2.187605 1.090262 2.129685 9 H 2.184294 3.393846 3.470594 2.134057 1.089240 10 C 4.218291 3.781101 1.343800 2.441527 3.674672 11 H 4.877879 4.664318 2.137331 2.701818 4.043822 12 H 4.922863 4.224919 2.144641 3.454390 4.603124 13 C 3.674671 2.441526 2.486946 3.781101 4.218290 14 H 4.603129 3.454393 2.776342 4.224928 4.922869 15 H 4.043820 2.701816 3.487493 4.664319 4.877877 16 C 2.468855 1.473137 1.488326 2.527177 2.875007 17 S 4.950020 4.271993 3.364904 4.272010 4.950027 18 O 4.878902 4.468705 3.974831 4.469657 4.879350 19 O 6.105434 5.269422 4.142261 5.269927 6.105658 6 7 8 9 10 6 H 0.000000 7 H 2.493009 0.000000 8 H 4.305648 5.013362 0.000000 9 H 2.458133 4.305647 2.493009 0.000000 10 C 5.305292 4.659242 2.637748 4.573134 0.000000 11 H 5.936935 5.614488 2.437421 4.764892 1.080233 12 H 6.006874 4.929653 3.718939 5.563133 1.081258 13 C 4.573133 2.637746 4.659241 5.305291 2.942301 14 H 5.563136 3.718938 4.929662 6.006881 2.704533 15 H 4.764889 2.437417 5.614488 5.936933 4.022495 16 C 3.470594 2.187606 3.499590 3.962767 2.486946 17 S 5.829280 4.736464 4.736496 5.829292 3.308121 18 O 5.590374 4.917128 4.918664 5.591034 4.217307 19 O 7.033765 5.648638 5.649476 7.034094 3.688311 11 12 13 14 15 11 H 0.000000 12 H 1.798958 0.000000 13 C 4.022493 2.704524 0.000000 14 H 3.727438 2.088622 1.081259 0.000000 15 H 5.102656 3.727430 1.080235 1.798955 0.000000 16 C 3.487491 2.776332 1.343800 2.144646 2.137332 17 S 3.909101 3.214182 3.308084 3.214154 3.909051 18 O 4.706280 4.390958 4.216246 4.390234 4.704635 19 O 4.232259 3.193220 3.687549 3.192593 4.231112 16 17 18 19 16 C 0.000000 17 S 3.364888 0.000000 18 O 3.974264 1.404301 0.000000 19 O 4.141920 1.406016 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263971 0.5998605 0.5881772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5237667260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121332143102E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023508 -0.000004839 0.000049901 2 6 -0.000093636 0.000007710 -0.000099160 3 6 -0.000200042 0.000005114 -0.000260464 4 6 -0.000093901 -0.000007608 -0.000099355 5 6 0.000023426 0.000004845 0.000049840 6 1 0.000012472 0.000001125 0.000012326 7 1 -0.000008303 0.000000812 -0.000009517 8 1 -0.000008340 -0.000000805 -0.000009542 9 1 0.000012463 -0.000001130 0.000012321 10 6 -0.000302770 -0.000007454 -0.000396923 11 1 -0.000025759 -0.000000564 -0.000035276 12 1 -0.000033009 -0.000000458 -0.000040779 13 6 -0.000301968 0.000007754 -0.000396055 14 1 -0.000032929 0.000000493 -0.000040698 15 1 -0.000025657 0.000000585 -0.000035165 16 6 -0.000199832 -0.000004817 -0.000260152 17 16 0.000525755 0.000004652 0.000900709 18 8 0.000722190 -0.000003014 0.000526774 19 8 0.000006333 -0.000002400 0.000131215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900709 RMS 0.000216459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493271 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.77307 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870214 -0.729348 0.520234 2 6 0 -1.919721 -1.416471 -0.141595 3 6 0 -0.847424 0.744463 -0.894658 4 6 0 -1.920058 1.416555 -0.141064 5 6 0 -2.870386 0.728956 0.520509 6 1 0 -3.662924 -1.229455 1.075154 7 1 0 -1.906495 -2.506626 -0.149148 8 1 0 -1.907097 2.506714 -0.148212 9 1 0 -3.663215 1.228664 1.075618 10 6 0 0.079871 1.471628 -1.540484 11 1 0 0.088774 2.551779 -1.546918 12 1 0 0.885836 1.044690 -2.121209 13 6 0 0.080243 -1.470544 -1.541003 14 1 0 0.886116 -1.043205 -2.121564 15 1 0 0.089412 -2.550692 -1.547828 16 6 0 -0.847241 -0.743840 -0.894929 17 16 0 2.026622 0.000362 0.724565 18 8 0 1.708272 -0.001525 2.092341 19 8 0 3.158609 -0.000364 -0.109396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.875016 2.527164 0.000000 4 C 2.438239 2.833026 1.473145 0.000000 5 C 1.458304 2.438238 2.468869 1.346698 0.000000 6 H 1.089235 2.134060 3.962771 3.393838 2.184289 7 H 2.129681 1.090261 3.499570 3.923212 3.441876 8 H 3.441876 3.923211 2.187605 1.090259 2.129680 9 H 2.184288 3.393836 3.470608 2.134060 1.089235 10 C 4.218277 3.781055 1.343777 2.441542 3.674680 11 H 4.877963 4.664332 2.137359 2.701957 4.043955 12 H 4.922636 4.224610 2.144471 3.454316 4.602996 13 C 3.674679 2.441541 2.486882 3.781055 4.218275 14 H 4.603001 3.454320 2.776007 4.224620 4.922643 15 H 4.043953 2.701955 3.487454 4.664333 4.877962 16 C 2.468870 1.473145 1.488303 2.527164 2.875015 17 S 4.955121 4.281503 3.381673 4.281495 4.955116 18 O 4.895282 4.489418 4.001281 4.490416 4.895750 19 O 6.105289 5.272174 4.149663 5.272715 6.105527 6 7 8 9 10 6 H 0.000000 7 H 2.493014 0.000000 8 H 4.305637 5.013339 0.000000 9 H 2.458119 4.305637 2.493014 0.000000 10 C 5.305274 4.659181 2.637777 4.573152 0.000000 11 H 5.937022 5.614474 2.437604 4.765056 1.080207 12 H 6.006637 4.929298 3.718966 5.563040 1.081248 13 C 4.573150 2.637775 4.659181 5.305272 2.942172 14 H 5.563044 3.718965 4.929309 6.006645 2.704084 15 H 4.765052 2.437600 5.614475 5.937020 4.022338 16 C 3.470608 2.187606 3.499569 3.962770 2.486881 17 S 5.831492 4.745289 4.745281 5.831484 3.329402 18 O 5.602877 4.936228 4.937837 5.603567 4.244914 19 O 7.031865 5.651389 5.652285 7.032215 3.700460 11 12 13 14 15 11 H 0.000000 12 H 1.799010 0.000000 13 C 4.022336 2.704074 0.000000 14 H 3.726914 2.087895 1.081249 0.000000 15 H 5.102472 3.726906 1.080209 1.799007 0.000000 16 C 3.487452 2.775997 1.343777 2.144476 2.137360 17 S 3.927420 3.238895 3.329377 3.238863 3.927395 18 O 4.731422 4.418707 4.243782 4.417922 4.729671 19 O 4.243088 3.210144 3.699630 3.209448 4.241842 16 17 18 19 16 C 0.000000 17 S 3.381669 0.000000 18 O 4.000683 1.404337 0.000000 19 O 4.149295 1.406017 2.636498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178155 0.5981269 0.5852279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2405643075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122286671491E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 0.000021329 -0.000004671 0.000044920 2 6 -0.000090802 0.000007510 -0.000096201 3 6 -0.000193124 0.000005042 -0.000250156 4 6 -0.000091072 -0.000007412 -0.000096409 5 6 0.000021243 0.000004683 0.000044847 6 1 0.000011883 0.000001091 0.000011426 7 1 -0.000008020 0.000000792 -0.000009177 8 1 -0.000008058 -0.000000785 -0.000009201 9 1 0.000011876 -0.000001097 0.000011424 10 6 -0.000292075 -0.000007230 -0.000379969 11 1 -0.000024815 -0.000000531 -0.000033674 12 1 -0.000032007 -0.000000376 -0.000039002 13 6 -0.000291235 0.000007513 -0.000379062 14 1 -0.000031922 0.000000407 -0.000038917 15 1 -0.000024709 0.000000551 -0.000033558 16 6 -0.000192902 -0.000004753 -0.000249821 17 16 0.000509352 0.000004995 0.000871842 18 8 0.000705118 -0.000003191 0.000505889 19 8 -0.000000059 -0.000002538 0.000124797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871842 RMS 0.000209247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718820 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01742 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869811 -0.729349 0.521576 2 6 0 -1.922183 -1.416460 -0.144359 3 6 0 -0.852860 0.744454 -0.901647 4 6 0 -1.922528 1.416547 -0.143834 5 6 0 -2.869987 0.728957 0.521850 6 1 0 -3.660219 -1.229450 1.079767 7 1 0 -1.909168 -2.506612 -0.152234 8 1 0 -1.909783 2.506703 -0.151308 9 1 0 -3.660513 1.228656 1.080231 10 6 0 0.071798 1.471571 -1.551255 11 1 0 0.080585 2.551695 -1.558137 12 1 0 0.875912 1.044352 -2.134319 13 6 0 0.072194 -1.470476 -1.551746 14 1 0 0.876218 -1.042856 -2.134641 15 1 0 0.081258 -2.550599 -1.559006 16 6 0 -0.852668 -0.743825 -0.901909 17 16 0 2.031916 0.000418 0.733613 18 8 0 1.723023 -0.001596 2.103595 19 8 0 3.158897 -0.000420 -0.107105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.875023 2.527150 0.000000 4 C 2.438234 2.833007 1.473153 0.000000 5 C 1.458306 2.438233 2.468883 1.346697 0.000000 6 H 1.089230 2.134064 3.962772 3.393828 2.184284 7 H 2.129676 1.090258 3.499549 3.923191 3.441870 8 H 3.441870 3.923190 2.187605 1.090257 2.129675 9 H 2.184283 3.393826 3.470621 2.134064 1.089230 10 C 4.218263 3.781010 1.343756 2.441557 3.674689 11 H 4.878043 4.664344 2.137386 2.702088 4.044081 12 H 4.922422 4.224319 2.144311 3.454247 4.602875 13 C 3.674688 2.441556 2.486819 3.781010 4.218262 14 H 4.602881 3.454251 2.775691 4.224329 4.922430 15 H 4.044080 2.702086 3.487416 4.664345 4.878041 16 C 2.468884 1.473154 1.488280 2.527150 2.875022 17 S 4.960287 4.291069 3.398470 4.291033 4.960268 18 O 4.911877 4.510285 4.027809 4.511332 4.912369 19 O 6.105072 5.274839 4.156961 5.275418 6.105327 6 7 8 9 10 6 H 0.000000 7 H 2.493020 0.000000 8 H 4.305626 5.013316 0.000000 9 H 2.458106 4.305626 2.493020 0.000000 10 C 5.305256 4.659123 2.637805 4.573169 0.000000 11 H 5.937105 5.614459 2.437777 4.765211 1.080183 12 H 6.006413 4.928963 3.718991 5.562953 1.081239 13 C 4.573167 2.637803 4.659122 5.305254 2.942047 14 H 5.562957 3.718991 4.928974 6.006422 2.703659 15 H 4.765207 2.437772 5.614460 5.937103 4.022188 16 C 3.470621 2.187606 3.499547 3.962771 2.486819 17 S 5.833763 4.754163 4.754108 5.833735 3.350668 18 O 5.615616 4.955470 4.957160 5.616339 4.272552 19 O 7.029902 5.654053 5.655010 7.030274 3.712480 11 12 13 14 15 11 H 0.000000 12 H 1.799060 0.000000 13 C 4.022186 2.703648 0.000000 14 H 3.726418 2.087208 1.081240 0.000000 15 H 5.102294 3.726410 1.080185 1.799057 0.000000 16 C 3.487414 2.775680 1.343756 2.144317 2.137387 17 S 3.945736 3.263615 3.350658 3.263578 3.945739 18 O 4.756594 4.446518 4.271343 4.445667 4.754730 19 O 4.253798 3.226944 3.711575 3.226174 4.252445 16 17 18 19 16 C 0.000000 17 S 3.398479 0.000000 18 O 4.027176 1.404375 0.000000 19 O 4.156564 1.406021 2.636083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094169 0.5963696 0.5822891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9595436076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000375 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123207774065E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-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 0.000019340 -0.000004528 0.000040282 2 6 -0.000088042 0.000007321 -0.000093342 3 6 -0.000186312 0.000004946 -0.000240120 4 6 -0.000088313 -0.000007224 -0.000093551 5 6 0.000019243 0.000004542 0.000040195 6 1 0.000011328 0.000001064 0.000010581 7 1 -0.000007750 0.000000772 -0.000008859 8 1 -0.000007790 -0.000000763 -0.000008887 9 1 0.000011321 -0.000001067 0.000010573 10 6 -0.000281462 -0.000007012 -0.000363458 11 1 -0.000023876 -0.000000505 -0.000032124 12 1 -0.000030982 -0.000000308 -0.000037260 13 6 -0.000280572 0.000007278 -0.000362501 14 1 -0.000030894 0.000000336 -0.000037167 15 1 -0.000023765 0.000000526 -0.000032007 16 6 -0.000186097 -0.000004669 -0.000239775 17 16 0.000492855 0.000005342 0.000843420 18 8 0.000688101 -0.000003371 0.000485317 19 8 -0.000006332 -0.000002679 0.000118685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843420 RMS 0.000202152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962700 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.26178 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869447 -0.729350 0.522833 2 6 0 -1.924660 -1.416449 -0.147141 3 6 0 -0.858298 0.744445 -0.908600 4 6 0 -1.925013 1.416539 -0.146622 5 6 0 -2.869625 0.728958 0.523104 6 1 0 -3.657568 -1.229445 1.084241 7 1 0 -1.911849 -2.506599 -0.155325 8 1 0 -1.912478 2.506693 -0.154409 9 1 0 -3.657867 1.228649 1.084703 10 6 0 0.063739 1.471514 -1.561935 11 1 0 0.072419 2.551614 -1.569233 12 1 0 0.865986 1.044031 -2.147356 13 6 0 0.064160 -1.470411 -1.562396 14 1 0 0.866321 -1.042525 -2.147642 15 1 0 0.073129 -2.550508 -1.570056 16 6 0 -0.858098 -0.743810 -0.908853 17 16 0 2.037216 0.000480 0.742679 18 8 0 1.737939 -0.001674 2.114835 19 8 0 3.159071 -0.000482 -0.104880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.875029 2.527136 0.000000 4 C 2.438230 2.832988 1.473161 0.000000 5 C 1.458308 2.438228 2.468897 1.346697 0.000000 6 H 1.089225 2.134067 3.962774 3.393818 2.184278 7 H 2.129672 1.090256 3.499526 3.923169 3.441864 8 H 3.441863 3.923168 2.187605 1.090254 2.129671 9 H 2.184277 3.393816 3.470634 2.134068 1.089225 10 C 4.218251 3.780967 1.343737 2.441571 3.674698 11 H 4.878118 4.664354 2.137411 2.702212 4.044202 12 H 4.922219 4.224042 2.144160 3.454182 4.602762 13 C 3.674697 2.441570 2.486758 3.780966 4.218249 14 H 4.602768 3.454186 2.775391 4.224053 4.922228 15 H 4.044200 2.702210 3.487377 4.664354 4.878116 16 C 2.468898 1.473161 1.488255 2.527135 2.875028 17 S 4.965513 4.300689 3.415290 4.300621 4.965479 18 O 4.928690 4.531308 4.054418 4.532410 4.929207 19 O 6.104776 5.277411 4.164149 5.278030 6.105048 6 7 8 9 10 6 H 0.000000 7 H 2.493026 0.000000 8 H 4.305615 5.013292 0.000000 9 H 2.458094 4.305615 2.493026 0.000000 10 C 5.305239 4.659065 2.637832 4.573186 0.000000 11 H 5.937182 5.614443 2.437941 4.765359 1.080159 12 H 6.006201 4.928644 3.719016 5.562871 1.081231 13 C 4.573184 2.637830 4.659064 5.305237 2.941926 14 H 5.562876 3.719015 4.928656 6.006210 2.703254 15 H 4.765355 2.437936 5.614444 5.937180 4.022042 16 C 3.470634 2.187606 3.499524 3.962772 2.486757 17 S 5.836090 4.763084 4.762977 5.836039 3.371914 18 O 5.628592 4.974860 4.976637 5.629350 4.300218 19 O 7.027868 5.656624 5.657648 7.028265 3.724361 11 12 13 14 15 11 H 0.000000 12 H 1.799107 0.000000 13 C 4.022040 2.703243 0.000000 14 H 3.725946 2.086555 1.081232 0.000000 15 H 5.102123 3.725937 1.080162 1.799104 0.000000 16 C 3.487375 2.775379 1.343736 2.144167 2.137413 17 S 3.964045 3.288324 3.371920 3.288283 3.964079 18 O 4.781799 4.474379 4.298925 4.473455 4.779809 19 O 4.264381 3.243601 3.723375 3.242750 4.262911 16 17 18 19 16 C 0.000000 17 S 3.415314 0.000000 18 O 4.053747 1.404416 0.000000 19 O 4.163719 1.406028 2.635669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012007 0.5945894 0.5793619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6807744618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124095928244E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 0.000017477 -0.000004421 0.000035894 2 6 -0.000085327 0.000007143 -0.000090519 3 6 -0.000179543 0.000004883 -0.000230283 4 6 -0.000085609 -0.000007050 -0.000090753 5 6 0.000017393 0.000004440 0.000035809 6 1 0.000010797 0.000001034 0.000009772 7 1 -0.000007493 0.000000751 -0.000008555 8 1 -0.000007534 -0.000000745 -0.000008584 9 1 0.000010789 -0.000001038 0.000009767 10 6 -0.000270841 -0.000006818 -0.000347226 11 1 -0.000022940 -0.000000485 -0.000030621 12 1 -0.000029935 -0.000000248 -0.000035536 13 6 -0.000269912 0.000007063 -0.000346226 14 1 -0.000029839 0.000000274 -0.000035440 15 1 -0.000022823 0.000000502 -0.000030495 16 6 -0.000179310 -0.000004604 -0.000229913 17 16 0.000476251 0.000005699 0.000815291 18 8 0.000670999 -0.000003561 0.000464853 19 8 -0.000012600 -0.000002820 0.000112766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815291 RMS 0.000195120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244182 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50613 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869119 -0.729351 0.524003 2 6 0 -1.927152 -1.416438 -0.149941 3 6 0 -0.863737 0.744436 -0.915517 4 6 0 -1.927514 1.416531 -0.149430 5 6 0 -2.869301 0.728958 0.524272 6 1 0 -3.654972 -1.229440 1.088578 7 1 0 -1.914542 -2.506585 -0.158425 8 1 0 -1.915185 2.506682 -0.157520 9 1 0 -3.655274 1.228641 1.089039 10 6 0 0.055698 1.471460 -1.572522 11 1 0 0.064279 2.551536 -1.580206 12 1 0 0.856071 1.043724 -2.160306 13 6 0 0.056146 -1.470347 -1.572950 14 1 0 0.856437 -1.042208 -2.160554 15 1 0 0.065031 -2.550421 -1.580981 16 6 0 -0.863527 -0.743794 -0.915760 17 16 0 2.042520 0.000548 0.751762 18 8 0 1.753026 -0.001760 2.126060 19 8 0 3.159121 -0.000549 -0.102722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.875035 2.527120 0.000000 4 C 2.438225 2.832969 1.473168 0.000000 5 C 1.458309 2.438223 2.468911 1.346697 0.000000 6 H 1.089219 2.134071 3.962774 3.393808 2.184272 7 H 2.129668 1.090253 3.499503 3.923148 3.441857 8 H 3.441857 3.923146 2.187605 1.090252 2.129667 9 H 2.184271 3.393806 3.470646 2.134072 1.089220 10 C 4.218239 3.780924 1.343718 2.441585 3.674707 11 H 4.878190 4.664361 2.137436 2.702331 4.044317 12 H 4.922027 4.223777 2.144017 3.454121 4.602655 13 C 3.674706 2.441584 2.486698 3.780923 4.218237 14 H 4.602661 3.454125 2.775105 4.223790 4.922036 15 H 4.044315 2.702329 3.487339 4.664362 4.878188 16 C 2.468911 1.473168 1.488230 2.527119 2.875033 17 S 4.970798 4.310361 3.432130 4.310258 4.970746 18 O 4.945725 4.552494 4.081109 4.553655 4.946269 19 O 6.104393 5.279881 4.171213 5.280544 6.104684 6 7 8 9 10 6 H 0.000000 7 H 2.493032 0.000000 8 H 4.305605 5.013268 0.000000 9 H 2.458081 4.305604 2.493032 0.000000 10 C 5.305222 4.659008 2.637859 4.573203 0.000000 11 H 5.937256 5.614426 2.438098 4.765500 1.080137 12 H 6.006000 4.928339 3.719040 5.562794 1.081223 13 C 4.573201 2.637856 4.659008 5.305220 2.941807 14 H 5.562798 3.719039 4.928352 6.006009 2.702867 15 H 4.765496 2.438093 5.614427 5.937254 4.021900 16 C 3.470646 2.187606 3.499501 3.962773 2.486697 17 S 5.838470 4.772055 4.771890 5.838393 3.393131 18 O 5.641809 4.994405 4.996278 5.642607 4.327911 19 O 7.025755 5.659097 5.660194 7.026178 3.736088 11 12 13 14 15 11 H 0.000000 12 H 1.799152 0.000000 13 C 4.021897 2.702854 0.000000 14 H 3.725495 2.085932 1.081225 0.000000 15 H 5.101956 3.725485 1.080140 1.799148 0.000000 16 C 3.487336 2.775092 1.343718 2.144025 2.137437 17 S 3.982342 3.313008 3.393155 3.312962 3.982411 18 O 4.807036 4.502278 4.326526 4.501273 4.804909 19 O 4.274826 3.260092 3.735014 3.259152 4.273229 16 17 18 19 16 C 0.000000 17 S 3.432170 0.000000 18 O 4.080396 1.404460 0.000000 19 O 4.170748 1.406037 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931671 0.5927869 0.5764470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4043290455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124951375810E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-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 0.000015698 -0.000004300 0.000031725 2 6 -0.000082618 0.000006963 -0.000087719 3 6 -0.000172766 0.000004782 -0.000220527 4 6 -0.000082909 -0.000006875 -0.000087977 5 6 0.000015616 0.000004324 0.000031639 6 1 0.000010279 0.000001008 0.000008994 7 1 -0.000007241 0.000000732 -0.000008266 8 1 -0.000007284 -0.000000727 -0.000008299 9 1 0.000010269 -0.000001011 0.000008985 10 6 -0.000260151 -0.000006615 -0.000331191 11 1 -0.000022011 -0.000000466 -0.000029156 12 1 -0.000028853 -0.000000196 -0.000033826 13 6 -0.000259167 0.000006840 -0.000330131 14 1 -0.000028752 0.000000224 -0.000033727 15 1 -0.000021886 0.000000481 -0.000029023 16 6 -0.000172530 -0.000004504 -0.000220147 17 16 0.000459506 0.000006093 0.000787278 18 8 0.000653707 -0.000003772 0.000444406 19 8 -0.000018906 -0.000002979 0.000106962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787278 RMS 0.000188111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554679 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.75048 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868830 -0.729351 0.525087 2 6 0 -1.929660 -1.416427 -0.152761 3 6 0 -0.869175 0.744426 -0.922397 4 6 0 -1.930031 1.416523 -0.152259 5 6 0 -2.869015 0.728959 0.525354 6 1 0 -3.652432 -1.229435 1.092777 7 1 0 -1.917249 -2.506571 -0.161536 8 1 0 -1.917907 2.506672 -0.160645 9 1 0 -3.652739 1.228634 1.093236 10 6 0 0.047680 1.471405 -1.583013 11 1 0 0.056169 2.551459 -1.591058 12 1 0 0.846174 1.043430 -2.173160 13 6 0 0.048158 -1.470284 -1.583405 14 1 0 0.846575 -1.041904 -2.173365 15 1 0 0.056966 -2.550335 -1.591779 16 6 0 -0.868955 -0.743778 -0.922628 17 16 0 2.047826 0.000625 0.760864 18 8 0 1.768290 -0.001855 2.137269 19 8 0 3.159037 -0.000623 -0.100638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.875040 2.527104 0.000000 4 C 2.438220 2.832949 1.473175 0.000000 5 C 1.458310 2.438218 2.468923 1.346697 0.000000 6 H 1.089214 2.134075 3.962774 3.393799 2.184266 7 H 2.129664 1.090251 3.499479 3.923126 3.441850 8 H 3.441850 3.923124 2.187605 1.090249 2.129663 9 H 2.184265 3.393796 3.470657 2.134076 1.089214 10 C 4.218228 3.780882 1.343701 2.441600 3.674717 11 H 4.878258 4.664368 2.137459 2.702446 4.044428 12 H 4.921844 4.223525 2.143882 3.454064 4.602553 13 C 3.674715 2.441598 2.486638 3.780881 4.218225 14 H 4.602561 3.454068 2.774832 4.223538 4.921853 15 H 4.044426 2.702443 3.487300 4.664368 4.878256 16 C 2.468924 1.473175 1.488205 2.527103 2.875038 17 S 4.976139 4.320086 3.448986 4.319943 4.976069 18 O 4.962989 4.573848 4.107884 4.575075 4.963563 19 O 6.103913 5.282239 4.178142 5.282952 6.104225 6 7 8 9 10 6 H 0.000000 7 H 2.493039 0.000000 8 H 4.305594 5.013244 0.000000 9 H 2.458069 4.305594 2.493039 0.000000 10 C 5.305207 4.658953 2.637885 4.573220 0.000000 11 H 5.937326 5.614408 2.438249 4.765636 1.080117 12 H 6.005807 4.928047 3.719064 5.562720 1.081217 13 C 4.573218 2.637882 4.658952 5.305204 2.941689 14 H 5.562725 3.719062 4.928061 6.005817 2.702494 15 H 4.765632 2.438243 5.614408 5.937324 4.021761 16 C 3.470657 2.187606 3.499477 3.962772 2.486638 17 S 5.840904 4.781075 4.780846 5.840798 3.414314 18 O 5.655277 5.014111 5.016091 5.656117 4.355628 19 O 7.023555 5.661463 5.662639 7.024008 3.747645 11 12 13 14 15 11 H 0.000000 12 H 1.799195 0.000000 13 C 4.021758 2.702480 0.000000 14 H 3.725061 2.085334 1.081218 0.000000 15 H 5.101794 3.725050 1.080120 1.799191 0.000000 16 C 3.487297 2.774818 1.343701 2.143890 2.137461 17 S 4.000623 3.337650 3.414358 3.337599 4.000731 18 O 4.832307 4.530201 4.354142 4.529109 4.830029 19 O 4.285121 3.276390 3.746474 3.275354 4.283384 16 17 18 19 16 C 0.000000 17 S 3.449042 0.000000 18 O 4.107126 1.404506 0.000000 19 O 4.177639 1.406050 2.634845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853164 0.5909627 0.5735452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1302806770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125774191421E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-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 0.000013978 -0.000004188 0.000027736 2 6 -0.000079927 0.000006782 -0.000084944 3 6 -0.000165931 0.000004688 -0.000210819 4 6 -0.000080234 -0.000006696 -0.000085215 5 6 0.000013889 0.000004216 0.000027636 6 1 0.000009765 0.000000981 0.000008242 7 1 -0.000006990 0.000000714 -0.000007975 8 1 -0.000007033 -0.000000708 -0.000008009 9 1 0.000009757 -0.000000983 0.000008234 10 6 -0.000249370 -0.000006413 -0.000315284 11 1 -0.000021069 -0.000000449 -0.000027704 12 1 -0.000027743 -0.000000151 -0.000032128 13 6 -0.000248332 0.000006621 -0.000314175 14 1 -0.000027635 0.000000175 -0.000032024 15 1 -0.000020939 0.000000462 -0.000027564 16 6 -0.000165677 -0.000004414 -0.000210401 17 16 0.000442598 0.000006495 0.000759254 18 8 0.000636162 -0.000003989 0.000423894 19 8 -0.000025271 -0.000003142 0.000101244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759254 RMS 0.000181098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905703 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99484 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868581 -0.729352 0.526083 2 6 0 -1.932185 -1.416415 -0.155604 3 6 0 -0.874609 0.744417 -0.929238 4 6 0 -1.932566 1.416514 -0.155111 5 6 0 -2.868770 0.728959 0.526347 6 1 0 -3.649953 -1.229430 1.096834 7 1 0 -1.919969 -2.506558 -0.164663 8 1 0 -1.920644 2.506661 -0.163787 9 1 0 -3.650263 1.228626 1.097291 10 6 0 0.039689 1.471352 -1.593403 11 1 0 0.048093 2.551384 -1.601786 12 1 0 0.836305 1.043148 -2.185906 13 6 0 0.040199 -1.470221 -1.593755 14 1 0 0.836744 -1.041611 -2.186064 15 1 0 0.048940 -2.550251 -1.602448 16 6 0 -0.874379 -0.743762 -0.929456 17 16 0 2.053131 0.000710 0.769985 18 8 0 1.783740 -0.001959 2.148461 19 8 0 3.158807 -0.000704 -0.098632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.875044 2.527087 0.000000 4 C 2.438215 2.832930 1.473181 0.000000 5 C 1.458311 2.438213 2.468936 1.346697 0.000000 6 H 1.089209 2.134079 3.962773 3.393789 2.184260 7 H 2.129661 1.090249 3.499455 3.923104 3.441844 8 H 3.441843 3.923102 2.187604 1.090247 2.129660 9 H 2.184258 3.393787 3.470668 2.134080 1.089209 10 C 4.218217 3.780840 1.343686 2.441615 3.674727 11 H 4.878323 4.664372 2.137482 2.702556 4.044535 12 H 4.921669 4.223282 2.143754 3.454009 4.602457 13 C 3.674725 2.441613 2.486580 3.780839 4.218214 14 H 4.602465 3.454014 2.774570 4.223296 4.921679 15 H 4.044533 2.702553 3.487261 4.664373 4.878321 16 C 2.468936 1.473181 1.488179 2.527086 2.875042 17 S 4.981539 4.329862 3.465851 4.329676 4.981447 18 O 4.980492 4.595378 4.134747 4.596678 4.981099 19 O 6.103327 5.284475 4.184920 5.285242 6.103662 6 7 8 9 10 6 H 0.000000 7 H 2.493045 0.000000 8 H 4.305584 5.013219 0.000000 9 H 2.458056 4.305583 2.493045 0.000000 10 C 5.305191 4.658897 2.637911 4.573237 0.000000 11 H 5.937394 5.614389 2.438395 4.765768 1.080097 12 H 6.005623 4.927766 3.719087 5.562651 1.081211 13 C 4.573235 2.637908 4.658896 5.305188 2.941573 14 H 5.562656 3.719086 4.927782 6.005634 2.702134 15 H 4.765763 2.438388 5.614389 5.937391 4.021624 16 C 3.470668 2.187605 3.499453 3.962771 2.486579 17 S 5.843393 4.790145 4.789845 5.843254 3.435454 18 O 5.669005 5.033987 5.036083 5.669894 4.383368 19 O 7.021262 5.663712 5.664976 7.021747 3.759015 11 12 13 14 15 11 H 0.000000 12 H 1.799236 0.000000 13 C 4.021621 2.702120 0.000000 14 H 3.724643 2.084759 1.081212 0.000000 15 H 5.101635 3.724632 1.080100 1.799232 0.000000 16 C 3.487258 2.774554 1.343685 2.143763 2.137484 17 S 4.018883 3.362237 3.435520 3.362180 4.019033 18 O 4.857611 4.558138 4.381770 4.556949 4.855167 19 O 4.295249 3.292469 3.757737 3.291327 4.293359 16 17 18 19 16 C 0.000000 17 S 3.465928 0.000000 18 O 4.133938 1.404555 0.000000 19 O 4.184375 1.406064 2.634434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776494 0.5891172 0.5706574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8587044310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126564344064E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-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 0.000012271 -0.000004074 0.000023889 2 6 -0.000077217 0.000006598 -0.000082136 3 6 -0.000159031 0.000004580 -0.000201120 4 6 -0.000077534 -0.000006514 -0.000082426 5 6 0.000012180 0.000004107 0.000023779 6 1 0.000009252 0.000000953 0.000007509 7 1 -0.000006742 0.000000695 -0.000007691 8 1 -0.000006787 -0.000000690 -0.000007727 9 1 0.000009245 -0.000000954 0.000007500 10 6 -0.000238461 -0.000006203 -0.000299449 11 1 -0.000020124 -0.000000433 -0.000026273 12 1 -0.000026602 -0.000000110 -0.000030440 13 6 -0.000237364 0.000006394 -0.000298281 14 1 -0.000026487 0.000000131 -0.000030331 15 1 -0.000019987 0.000000445 -0.000026126 16 6 -0.000158766 -0.000004309 -0.000200675 17 16 0.000425559 0.000006911 0.000731166 18 8 0.000618309 -0.000004218 0.000403260 19 8 -0.000031713 -0.000003309 0.000095570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731166 RMS 0.000174065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007303209 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23919 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868376 -0.729352 0.526989 2 6 0 -1.934727 -1.416404 -0.158470 3 6 0 -0.880038 0.744407 -0.936038 4 6 0 -1.935120 1.416507 -0.157988 5 6 0 -2.868569 0.728960 0.527248 6 1 0 -3.647538 -1.229424 1.100747 7 1 0 -1.922706 -2.506544 -0.167807 8 1 0 -1.923399 2.506651 -0.166947 9 1 0 -3.647853 1.228619 1.101201 10 6 0 0.031730 1.471299 -1.603688 11 1 0 0.040056 2.551310 -1.612389 12 1 0 0.826476 1.042875 -2.198531 13 6 0 0.032278 -1.470160 -1.603996 14 1 0 0.826956 -1.041329 -2.198637 15 1 0 0.040957 -2.550169 -1.612986 16 6 0 -0.879795 -0.743745 -0.936242 17 16 0 2.058434 0.000804 0.779127 18 8 0 1.799385 -0.002073 2.159636 19 8 0 3.158419 -0.000793 -0.096713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.875048 2.527070 0.000000 4 C 2.438210 2.832910 1.473187 0.000000 5 C 1.458312 2.438207 2.468947 1.346698 0.000000 6 H 1.089204 2.134083 3.962772 3.393779 2.184253 7 H 2.129658 1.090246 3.499431 3.923082 3.441837 8 H 3.441837 3.923080 2.187604 1.090244 2.129657 9 H 2.184252 3.393777 3.470678 2.134084 1.089204 10 C 4.218206 3.780799 1.343671 2.441629 3.674737 11 H 4.878386 4.664376 2.137504 2.702662 4.044639 12 H 4.921501 4.223049 2.143632 3.453958 4.602366 13 C 3.674735 2.441627 2.486522 3.780798 4.218203 14 H 4.602374 3.453963 2.774318 4.223064 4.921512 15 H 4.044636 2.702659 3.487222 4.664377 4.878384 16 C 2.468948 1.473187 1.488152 2.527069 2.875045 17 S 4.986999 4.339690 3.482722 4.339456 4.986884 18 O 4.998246 4.617092 4.161698 4.618471 4.998889 19 O 6.102627 5.286578 4.191530 5.287404 6.102987 6 7 8 9 10 6 H 0.000000 7 H 2.493052 0.000000 8 H 4.305573 5.013195 0.000000 9 H 2.458044 4.305573 2.493051 0.000000 10 C 5.305176 4.658843 2.637937 4.573254 0.000000 11 H 5.937458 5.614369 2.438535 4.765895 1.080078 12 H 6.005446 4.927496 3.719111 5.562585 1.081205 13 C 4.573251 2.637933 4.658841 5.305173 2.941459 14 H 5.562591 3.719109 4.927513 6.005458 2.701786 15 H 4.765890 2.438528 5.614370 5.937455 4.021489 16 C 3.470678 2.187605 3.499429 3.962770 2.486521 17 S 5.845941 4.799267 4.798888 5.845766 3.456544 18 O 5.683011 5.054041 5.056265 5.683951 4.411127 19 O 7.018867 5.665834 5.667194 7.019387 3.770174 11 12 13 14 15 11 H 0.000000 12 H 1.799276 0.000000 13 C 4.021486 2.701771 0.000000 14 H 3.724239 2.084204 1.081207 0.000000 15 H 5.101479 3.724227 1.080081 1.799272 0.000000 16 C 3.487218 2.774301 1.343670 2.143642 2.137506 17 S 4.037114 3.386751 3.456634 3.386689 4.037311 18 O 4.882948 4.586075 4.409407 4.584781 4.880321 19 O 4.305194 3.308299 3.768780 3.307041 4.303135 16 17 18 19 16 C 0.000000 17 S 3.482820 0.000000 18 O 4.160834 1.404606 0.000000 19 O 4.190938 1.406081 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701675 0.5872510 0.5677843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5896803605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127321749591E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-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 0.000010555 -0.000003956 0.000020165 2 6 -0.000074488 0.000006406 -0.000079299 3 6 -0.000152051 0.000004469 -0.000191411 4 6 -0.000074822 -0.000006324 -0.000079610 5 6 0.000010462 0.000003994 0.000020046 6 1 0.000008734 0.000000925 0.000006795 7 1 -0.000006493 0.000000676 -0.000007406 8 1 -0.000006541 -0.000000670 -0.000007444 9 1 0.000008727 -0.000000925 0.000006785 10 6 -0.000227426 -0.000005985 -0.000283672 11 1 -0.000019174 -0.000000416 -0.000024859 12 1 -0.000025430 -0.000000072 -0.000028759 13 6 -0.000226265 0.000006157 -0.000282440 14 1 -0.000025309 0.000000092 -0.000028644 15 1 -0.000019029 0.000000427 -0.000024703 16 6 -0.000151774 -0.000004198 -0.000190938 17 16 0.000408424 0.000007342 0.000702972 18 8 0.000600134 -0.000004458 0.000382477 19 8 -0.000038237 -0.000003484 0.000089943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702972 RMS 0.000167009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755423 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.48354 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868219 -0.729351 0.527799 2 6 0 -1.937289 -1.416392 -0.161361 3 6 0 -0.885457 0.744397 -0.942793 4 6 0 -1.937694 1.416499 -0.160891 5 6 0 -2.868416 0.728960 0.528055 6 1 0 -3.645196 -1.229419 1.104507 7 1 0 -1.925461 -2.506530 -0.170970 8 1 0 -1.926174 2.506641 -0.170129 9 1 0 -3.645516 1.228612 1.104958 10 6 0 0.023811 1.471248 -1.613861 11 1 0 0.032062 2.551238 -1.622863 12 1 0 0.816696 1.042612 -2.211022 13 6 0 0.024399 -1.470099 -1.614120 14 1 0 0.817223 -1.041056 -2.211072 15 1 0 0.033024 -2.550088 -1.623387 16 6 0 -0.885201 -0.743729 -0.942982 17 16 0 2.063733 0.000908 0.788292 18 8 0 1.815236 -0.002200 2.170791 19 8 0 3.157858 -0.000891 -0.094888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.875051 2.527053 0.000000 4 C 2.438204 2.832891 1.473192 0.000000 5 C 1.458312 2.438202 2.468958 1.346699 0.000000 6 H 1.089199 2.134086 3.962770 3.393770 2.184247 7 H 2.129656 1.090244 3.499406 3.923061 3.441831 8 H 3.441830 3.923059 2.187603 1.090242 2.129654 9 H 2.184245 3.393767 3.470688 2.134087 1.089199 10 C 4.218196 3.780759 1.343657 2.441644 3.674748 11 H 4.878447 4.664379 2.137525 2.702765 4.044739 12 H 4.921340 4.222825 2.143516 3.453910 4.602278 13 C 3.674746 2.441641 2.486465 3.780758 4.218192 14 H 4.602288 3.453915 2.774075 4.222841 4.921352 15 H 4.044736 2.702762 3.487183 4.664380 4.878444 16 C 2.468959 1.473193 1.488125 2.527052 2.875048 17 S 4.992523 4.349571 3.499593 4.349283 4.992382 18 O 5.016266 4.639000 4.188742 4.640467 5.016949 19 O 6.101803 5.288534 4.197952 5.289424 6.102190 6 7 8 9 10 6 H 0.000000 7 H 2.493059 0.000000 8 H 4.305563 5.013171 0.000000 9 H 2.458032 4.305563 2.493058 0.000000 10 C 5.305161 4.658789 2.637962 4.573271 0.000000 11 H 5.937520 5.614349 2.438671 4.766018 1.080060 12 H 6.005276 4.927236 3.719134 5.562522 1.081201 13 C 4.573268 2.637958 4.658787 5.305158 2.941346 14 H 5.562529 3.719132 4.927254 6.005289 2.701450 15 H 4.766012 2.438663 5.614350 5.937516 4.021357 16 C 3.470688 2.187604 3.499404 3.962767 2.486464 17 S 5.848553 4.808441 4.807975 5.848338 3.477573 18 O 5.697310 5.074281 5.076646 5.698308 4.438901 19 O 7.016365 5.667817 5.669282 7.016923 3.781101 11 12 13 14 15 11 H 0.000000 12 H 1.799315 0.000000 13 C 4.021354 2.701434 0.000000 14 H 3.723849 2.083669 1.081203 0.000000 15 H 5.101327 3.723836 1.080064 1.799311 0.000000 16 C 3.487179 2.774057 1.343656 2.143526 2.137527 17 S 4.055309 3.411177 3.477690 3.411108 4.055559 18 O 4.908316 4.614001 4.437046 4.612589 4.905487 19 O 4.314936 3.323848 3.779578 3.322462 4.312691 16 17 18 19 16 C 0.000000 17 S 3.499715 0.000000 18 O 4.187817 1.404659 0.000000 19 O 4.197309 1.406101 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628727 0.5853641 0.5649266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3232951900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128046312167E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-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 0.000008816 -0.000003833 0.000016556 2 6 -0.000071744 0.000006205 -0.000076427 3 6 -0.000144995 0.000004350 -0.000181690 4 6 -0.000072094 -0.000006126 -0.000076760 5 6 0.000008721 0.000003878 0.000016426 6 1 0.000008209 0.000000895 0.000006099 7 1 -0.000006245 0.000000655 -0.000007120 8 1 -0.000006294 -0.000000650 -0.000007161 9 1 0.000008200 -0.000000895 0.000006088 10 6 -0.000216271 -0.000005754 -0.000267949 11 1 -0.000018216 -0.000000400 -0.000023456 12 1 -0.000024232 -0.000000037 -0.000027089 13 6 -0.000215040 0.000005908 -0.000266648 14 1 -0.000024103 0.000000056 -0.000026969 15 1 -0.000018063 0.000000409 -0.000023291 16 6 -0.000144705 -0.000004076 -0.000181188 17 16 0.000391247 0.000007794 0.000674667 18 8 0.000581638 -0.000004712 0.000361534 19 8 -0.000044830 -0.000003666 0.000084379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674667 RMS 0.000159932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273111 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72789 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868115 -0.729351 0.528508 2 6 0 -1.939872 -1.416381 -0.164278 3 6 0 -0.890865 0.744386 -0.949500 4 6 0 -1.940290 1.416491 -0.163821 5 6 0 -2.868317 0.728961 0.528760 6 1 0 -3.642935 -1.229414 1.108106 7 1 0 -1.928235 -2.506516 -0.174153 8 1 0 -1.928970 2.506630 -0.173333 9 1 0 -3.643260 1.228605 1.108554 10 6 0 0.015938 1.471197 -1.623915 11 1 0 0.024119 2.551168 -1.633201 12 1 0 0.806978 1.042359 -2.223366 13 6 0 0.016570 -1.470039 -1.624120 14 1 0 0.807556 -1.040793 -2.223353 15 1 0 0.025148 -2.550009 -1.633645 16 6 0 -0.890594 -0.743712 -0.949672 17 16 0 2.069027 0.001025 0.797479 18 8 0 1.831305 -0.002341 2.181927 19 8 0 3.157109 -0.000999 -0.093168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.875053 2.527035 0.000000 4 C 2.438199 2.832872 1.473197 0.000000 5 C 1.458311 2.438197 2.468969 1.346700 0.000000 6 H 1.089193 2.134090 3.962767 3.393760 2.184240 7 H 2.129654 1.090242 3.499381 3.923039 3.441824 8 H 3.441823 3.923037 2.187602 1.090240 2.129652 9 H 2.184238 3.393757 3.470697 2.134091 1.089194 10 C 4.218186 3.780719 1.343644 2.441658 3.674758 11 H 4.878505 4.664380 2.137546 2.702864 4.044836 12 H 4.921186 4.222609 2.143406 3.453865 4.602196 13 C 3.674756 2.441656 2.486408 3.780718 4.218182 14 H 4.602206 3.453870 2.773842 4.222627 4.921199 15 H 4.044833 2.702861 3.487144 4.664381 4.878501 16 C 2.468970 1.473198 1.488098 2.527034 2.875050 17 S 4.998116 4.359506 3.516459 4.359159 4.997946 18 O 5.034568 4.661112 4.215880 4.662676 5.035296 19 O 6.100844 5.290328 4.204164 5.291290 6.101261 6 7 8 9 10 6 H 0.000000 7 H 2.493066 0.000000 8 H 4.305553 5.013147 0.000000 9 H 2.458019 4.305553 2.493065 0.000000 10 C 5.305147 4.658735 2.637987 4.573288 0.000000 11 H 5.937579 5.614328 2.438802 4.766137 1.080042 12 H 6.005112 4.926984 3.719158 5.562463 1.081197 13 C 4.573285 2.637983 4.658734 5.305143 2.941235 14 H 5.562470 3.719155 4.927004 6.005126 2.701125 15 H 4.766131 2.438793 5.614329 5.937575 4.021228 16 C 3.470697 2.187603 3.499379 3.962764 2.486408 17 S 5.851237 4.817669 4.817106 5.850978 3.498532 18 O 5.711926 5.094717 5.097239 5.712987 4.466688 19 O 7.013747 5.669646 5.671228 7.014348 3.791768 11 12 13 14 15 11 H 0.000000 12 H 1.799352 0.000000 13 C 4.021224 2.701107 0.000000 14 H 3.723471 2.083152 1.081199 0.000000 15 H 5.101178 3.723457 1.080047 1.799348 0.000000 16 C 3.487140 2.773823 1.343643 2.143417 2.137548 17 S 4.073461 3.435498 3.498678 3.435421 4.073767 18 O 4.933713 4.641901 4.464683 4.640359 4.930660 19 O 4.324452 3.339080 3.790102 3.337552 4.322002 16 17 18 19 16 C 0.000000 17 S 3.516607 0.000000 18 O 4.214887 1.404713 0.000000 19 O 4.203465 1.406121 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557674 0.5834569 0.5620852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0596405337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128737970792E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.89D-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 0.000007040 -0.000003705 0.000013058 2 6 -0.000068984 0.000005992 -0.000073521 3 6 -0.000137873 0.000004221 -0.000171963 4 6 -0.000069352 -0.000005915 -0.000073878 5 6 0.000006941 0.000003755 0.000012917 6 1 0.000007672 0.000000864 0.000005420 7 1 -0.000005995 0.000000633 -0.000006832 8 1 -0.000006048 -0.000000628 -0.000006877 9 1 0.000007664 -0.000000863 0.000005408 10 6 -0.000205017 -0.000005510 -0.000252298 11 1 -0.000017255 -0.000000384 -0.000022067 12 1 -0.000023009 -0.000000006 -0.000025431 13 6 -0.000203708 0.000005648 -0.000250924 14 1 -0.000022871 0.000000023 -0.000025304 15 1 -0.000017092 0.000000391 -0.000021892 16 6 -0.000137568 -0.000003945 -0.000171427 17 16 0.000374087 0.000008262 0.000646269 18 8 0.000562840 -0.000004979 0.000340434 19 8 -0.000051473 -0.000003854 0.000078909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646269 RMS 0.000152845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008867475 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.97224 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868071 -0.729350 0.529112 2 6 0 -1.942477 -1.416370 -0.167222 3 6 0 -0.896256 0.744376 -0.956155 4 6 0 -1.942910 1.416483 -0.166780 5 6 0 -2.868278 0.728961 0.529359 6 1 0 -3.640765 -1.229408 1.111535 7 1 0 -1.931029 -2.506502 -0.177358 8 1 0 -1.931788 2.506620 -0.176561 9 1 0 -3.641097 1.228599 1.111978 10 6 0 0.008118 1.471147 -1.633841 11 1 0 0.016232 2.551100 -1.643397 12 1 0 0.797334 1.042113 -2.235546 13 6 0 0.008799 -1.469980 -1.633986 14 1 0 0.797970 -1.040538 -2.235464 15 1 0 0.017335 -2.549932 -1.643753 16 6 0 -0.895969 -0.743695 -0.956307 17 16 0 2.074314 0.001154 0.806690 18 8 0 1.847605 -0.002497 2.193039 19 8 0 3.156153 -0.001119 -0.091563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.875055 2.527017 0.000000 4 C 2.438194 2.832853 1.473202 0.000000 5 C 1.458311 2.438191 2.468979 1.346701 0.000000 6 H 1.089188 2.134094 3.962764 3.393751 2.184233 7 H 2.129652 1.090240 3.499356 3.923018 3.441817 8 H 3.441817 3.923015 2.187600 1.090237 2.129650 9 H 2.184231 3.393747 3.470705 2.134095 1.089188 10 C 4.218177 3.780680 1.343632 2.441673 3.674769 11 H 4.878561 4.664381 2.137566 2.702960 4.044930 12 H 4.921038 4.222401 2.143300 3.453821 4.602116 13 C 3.674766 2.441670 2.486353 3.780679 4.218172 14 H 4.602127 3.453827 2.773617 4.222420 4.921051 15 H 4.044927 2.702956 3.487106 4.664383 4.878557 16 C 2.468980 1.473203 1.488071 2.527016 2.875052 17 S 5.003784 4.369496 3.533311 4.369084 5.003582 18 O 5.053174 4.683438 4.243114 4.685110 5.053950 19 O 6.099741 5.291946 4.210143 5.292986 6.100191 6 7 8 9 10 6 H 0.000000 7 H 2.493073 0.000000 8 H 4.305543 5.013123 0.000000 9 H 2.458007 4.305543 2.493072 0.000000 10 C 5.305133 4.658683 2.638011 4.573305 0.000000 11 H 5.937636 5.614307 2.438928 4.766252 1.080026 12 H 6.004955 4.926741 3.719181 5.562406 1.081194 13 C 4.573301 2.638007 4.658681 5.305128 2.941126 14 H 5.562413 3.719178 4.926763 6.004970 2.700811 15 H 4.766245 2.438919 5.614308 5.937632 4.021102 16 C 3.470705 2.187602 3.499353 3.962761 2.486352 17 S 5.854003 4.826953 4.826282 5.853695 3.519409 18 O 5.726881 5.115359 5.118055 5.728013 4.494480 19 O 7.011008 5.671308 5.673018 7.011656 3.802146 11 12 13 14 15 11 H 0.000000 12 H 1.799389 0.000000 13 C 4.021097 2.700791 0.000000 14 H 3.723106 2.082652 1.081196 0.000000 15 H 5.101032 3.723091 1.080031 1.799384 0.000000 16 C 3.487102 2.773596 1.343631 2.143312 2.137569 17 S 4.091559 3.459693 3.519587 3.459607 4.091928 18 O 4.959136 4.669759 4.492309 4.668073 4.955833 19 O 4.333718 3.353957 3.800324 3.352273 4.331041 16 17 18 19 16 C 0.000000 17 S 3.533488 0.000000 18 O 4.242045 1.404769 0.000000 19 O 4.209381 1.406143 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488548 0.5815295 0.5592606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7988182328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129396719740E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.15D-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 0.000005217 -0.000003566 0.000009670 2 6 -0.000066213 0.000005765 -0.000070581 3 6 -0.000130702 0.000004084 -0.000162248 4 6 -0.000066603 -0.000005690 -0.000070965 5 6 0.000005116 0.000003623 0.000009515 6 1 0.000007124 0.000000831 0.000004759 7 1 -0.000005746 0.000000609 -0.000006542 8 1 -0.000005801 -0.000000606 -0.000006590 9 1 0.000007115 -0.000000828 0.000004747 10 6 -0.000193690 -0.000005255 -0.000236744 11 1 -0.000016291 -0.000000367 -0.000020693 12 1 -0.000021766 0.000000023 -0.000023788 13 6 -0.000192299 0.000005373 -0.000235291 14 1 -0.000021619 -0.000000006 -0.000023655 15 1 -0.000016118 0.000000372 -0.000020507 16 6 -0.000130380 -0.000003801 -0.000161673 17 16 0.000357013 0.000008747 0.000617814 18 8 0.000543781 -0.000005259 0.000319191 19 8 -0.000058138 -0.000004049 0.000073580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617814 RMS 0.000145764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009554375 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21659 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868095 -0.729349 0.529603 2 6 0 -1.945107 -1.416358 -0.170194 3 6 0 -0.901627 0.744366 -0.962751 4 6 0 -1.945556 1.416476 -0.169769 5 6 0 -2.868308 0.728961 0.529844 6 1 0 -3.638699 -1.229402 1.114781 7 1 0 -1.933846 -2.506488 -0.180585 8 1 0 -1.934632 2.506610 -0.179815 9 1 0 -3.639037 1.228592 1.115219 10 6 0 0.000359 1.471098 -1.643630 11 1 0 0.008410 2.551034 -1.653444 12 1 0 0.787777 1.041877 -2.247548 13 6 0 0.001096 -1.469922 -1.643708 14 1 0 0.788478 -1.040292 -2.247388 15 1 0 0.009596 -2.549857 -1.653700 16 6 0 -0.901322 -0.743678 -0.962882 17 16 0 2.079594 0.001299 0.815926 18 8 0 1.864151 -0.002671 2.204127 19 8 0 3.154974 -0.001251 -0.090086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.875057 2.526999 0.000000 4 C 2.438189 2.832834 1.473207 0.000000 5 C 1.458310 2.438185 2.468989 1.346702 0.000000 6 H 1.089182 2.134097 3.962760 3.393741 2.184226 7 H 2.129651 1.090238 3.499331 3.922997 3.441811 8 H 3.441810 3.922994 2.187599 1.090235 2.129648 9 H 2.184223 3.393737 3.470713 2.134098 1.089183 10 C 4.218167 3.780642 1.343620 2.441687 3.674779 11 H 4.878615 4.664382 2.137586 2.703053 4.045021 12 H 4.920895 4.222200 2.143199 3.453780 4.602041 13 C 3.674777 2.441683 2.486299 3.780640 4.218162 14 H 4.602052 3.453787 2.773401 4.222221 4.920910 15 H 4.045017 2.703049 3.487069 4.664383 4.878611 16 C 2.468990 1.473207 1.488044 2.526998 2.875053 17 S 5.009536 4.379544 3.550145 4.379059 5.009298 18 O 5.072104 4.705991 4.270446 4.707783 5.072935 19 O 6.098483 5.293370 4.215864 5.294498 6.098971 6 7 8 9 10 6 H 0.000000 7 H 2.493080 0.000000 8 H 4.305533 5.013099 0.000000 9 H 2.457994 4.305532 2.493079 0.000000 10 C 5.305118 4.658631 2.638035 4.573321 0.000000 11 H 5.937691 5.614286 2.439050 4.766363 1.080010 12 H 6.004803 4.926507 3.719203 5.562351 1.081192 13 C 4.573316 2.638030 4.658630 5.305113 2.941020 14 H 5.562359 3.719201 4.926530 6.004819 2.700507 15 H 4.766356 2.439040 5.614287 5.937686 4.020979 16 C 3.470713 2.187601 3.499328 3.962756 2.486298 17 S 5.856861 4.836294 4.835504 5.856498 3.540191 18 O 5.742204 5.136218 5.139107 5.743414 4.522273 19 O 7.008142 5.672785 5.674637 7.008842 3.812205 11 12 13 14 15 11 H 0.000000 12 H 1.799424 0.000000 13 C 4.020974 2.700486 0.000000 14 H 3.722754 2.082169 1.081194 0.000000 15 H 5.100891 3.722738 1.080015 1.799419 0.000000 16 C 3.487063 2.773378 1.343619 2.143212 2.137589 17 S 4.109591 3.483743 3.540402 3.483645 4.110029 18 O 4.984580 4.697560 4.519915 4.695712 4.980999 19 O 4.342708 3.368438 3.810208 3.366580 4.339779 16 17 18 19 16 C 0.000000 17 S 3.550353 0.000000 18 O 4.269294 1.404825 0.000000 19 O 4.215033 1.406167 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421391 0.5795819 0.5564538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5409407365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130022635304E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.48D-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 0.000003345 -0.000003414 0.000006400 2 6 -0.000063443 0.000005523 -0.000067619 3 6 -0.000123507 0.000003936 -0.000152567 4 6 -0.000063854 -0.000005449 -0.000068030 5 6 0.000003240 0.000003478 0.000006231 6 1 0.000006563 0.000000795 0.000004120 7 1 -0.000005497 0.000000584 -0.000006251 8 1 -0.000005556 -0.000000581 -0.000006303 9 1 0.000006554 -0.000000791 0.000004106 10 6 -0.000182324 -0.000004986 -0.000221324 11 1 -0.000015327 -0.000000349 -0.000019333 12 1 -0.000020506 0.000000049 -0.000022165 13 6 -0.000180842 0.000005087 -0.000219784 14 1 -0.000020348 -0.000000034 -0.000022024 15 1 -0.000015142 0.000000352 -0.000019137 16 6 -0.000123169 -0.000003647 -0.000151952 17 16 0.000340103 0.000009252 0.000589361 18 8 0.000524505 -0.000005555 0.000297826 19 8 -0.000064796 -0.000004251 0.000068444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589361 RMS 0.000138710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010352035 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.46094 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868195 -0.729348 0.529973 2 6 0 -1.947763 -1.416347 -0.173195 3 6 0 -0.906974 0.744356 -0.969283 4 6 0 -1.948230 1.416469 -0.172789 5 6 0 -2.868414 0.728961 0.530207 6 1 0 -3.636752 -1.229396 1.117831 7 1 0 -1.936688 -2.506474 -0.183835 8 1 0 -1.937503 2.506600 -0.183096 9 1 0 -3.637097 1.228585 1.118263 10 6 0 -0.007329 1.471052 -1.653270 11 1 0 0.000661 2.550970 -1.663330 12 1 0 0.778325 1.041649 -2.259351 13 6 0 -0.006530 -1.469866 -1.653273 14 1 0 0.779097 -1.040055 -2.259104 15 1 0 0.001940 -2.549784 -1.663474 16 6 0 -0.906648 -0.743661 -0.969390 17 16 0 2.084866 0.001460 0.825187 18 8 0 1.880958 -0.002866 2.215186 19 8 0 3.153551 -0.001398 -0.088748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.875058 2.526981 0.000000 4 C 2.438183 2.832815 1.473211 0.000000 5 C 1.458309 2.438180 2.468999 1.346703 0.000000 6 H 1.089177 2.134100 3.962756 3.393731 2.184218 7 H 2.129649 1.090236 3.499305 3.922976 3.441804 8 H 3.441804 3.922972 2.187597 1.090233 2.129647 9 H 2.184216 3.393726 3.470720 2.134101 1.089177 10 C 4.218158 3.780605 1.343609 2.441700 3.674790 11 H 4.878667 4.664381 2.137605 2.703143 4.045109 12 H 4.920758 4.222007 2.143103 3.453741 4.601968 13 C 3.674786 2.441696 2.486246 3.780603 4.218152 14 H 4.601981 3.453748 2.773193 4.222029 4.920774 15 H 4.045105 2.703138 3.487032 4.664383 4.878662 16 C 2.469000 1.473212 1.488017 2.526979 2.875054 17 S 5.015381 4.389652 3.566950 4.389086 5.015103 18 O 5.091382 4.728784 4.297878 4.730710 5.092275 19 O 6.097061 5.294584 4.221298 5.295808 6.097589 6 7 8 9 10 6 H 0.000000 7 H 2.493087 0.000000 8 H 4.305523 5.013074 0.000000 9 H 2.457982 4.305522 2.493086 0.000000 10 C 5.305104 4.658581 2.638057 4.573336 0.000000 11 H 5.937743 5.614264 2.439168 4.766471 1.079994 12 H 6.004657 4.926280 3.719225 5.562299 1.081190 13 C 4.573331 2.638051 4.658579 5.305098 2.940917 14 H 5.562308 3.719222 4.926305 6.004674 2.700214 15 H 4.766462 2.439156 5.614266 5.937738 4.020860 16 C 3.470720 2.187599 3.499302 3.962752 2.486246 17 S 5.859826 4.845695 4.844772 5.859402 3.560861 18 O 5.757924 5.157303 5.160409 5.759222 4.550056 19 O 7.005143 5.674062 5.676071 7.005900 3.821911 11 12 13 14 15 11 H 0.000000 12 H 1.799459 0.000000 13 C 4.020854 2.700191 0.000000 14 H 3.722414 2.081704 1.081193 0.000000 15 H 5.100754 3.722396 1.080000 1.799453 0.000000 16 C 3.487026 2.773168 1.343608 2.143117 2.137608 17 S 4.127545 3.507623 3.561110 3.507511 4.128058 18 O 5.010038 4.725282 4.547491 4.723253 5.006147 19 O 4.351391 3.382479 3.819718 3.380426 4.348182 16 17 18 19 16 C 0.000000 17 S 3.567193 0.000000 18 O 4.296632 1.404882 0.000000 19 O 4.220391 1.406191 2.632034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356251 0.5776141 0.5536655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2861341117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130615892469E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001419 -0.000003251 0.000003252 2 6 -0.000060677 0.000005264 -0.000064646 3 6 -0.000116317 0.000003777 -0.000142942 4 6 -0.000061115 -0.000005190 -0.000065087 5 6 0.000001309 0.000003323 0.000003068 6 1 0.000005991 0.000000756 0.000003506 7 1 -0.000005248 0.000000558 -0.000005958 8 1 -0.000005310 -0.000000554 -0.000006013 9 1 0.000005982 -0.000000751 0.000003491 10 6 -0.000170959 -0.000004704 -0.000206082 11 1 -0.000014366 -0.000000330 -0.000017996 12 1 -0.000019233 0.000000070 -0.000020566 13 6 -0.000169377 0.000004788 -0.000204448 14 1 -0.000019064 -0.000000056 -0.000020416 15 1 -0.000014170 0.000000332 -0.000017788 16 6 -0.000115961 -0.000003480 -0.000142284 17 16 0.000323447 0.000009780 0.000560987 18 8 0.000505064 -0.000005869 0.000276362 19 8 -0.000071414 -0.000004463 0.000063560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560987 RMS 0.000131707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011284433 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70529 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868382 -0.729346 0.530212 2 6 0 -1.950449 -1.416335 -0.176227 3 6 0 -0.912292 0.744347 -0.975744 4 6 0 -1.950936 1.416462 -0.175843 5 6 0 -2.868609 0.728962 0.530439 6 1 0 -3.634939 -1.229390 1.120669 7 1 0 -1.939556 -2.506460 -0.187109 8 1 0 -1.940404 2.506590 -0.186405 9 1 0 -3.635292 1.228579 1.121095 10 6 0 -0.014935 1.471007 -1.662748 11 1 0 -0.007006 2.550908 -1.673044 12 1 0 0.768993 1.041429 -2.270935 13 6 0 -0.014066 -1.469811 -1.662667 14 1 0 0.769847 -1.039826 -2.270590 15 1 0 -0.005621 -2.549714 -1.673062 16 6 0 -0.911942 -0.743643 -0.975823 17 16 0 2.090129 0.001641 0.834473 18 8 0 1.898045 -0.003083 2.226211 19 8 0 3.151864 -0.001561 -0.087564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.875059 2.526963 0.000000 4 C 2.438178 2.832796 1.473215 0.000000 5 C 1.458308 2.438174 2.469008 1.346704 0.000000 6 H 1.089171 2.134103 3.962751 3.393721 2.184211 7 H 2.129648 1.090234 3.499280 3.922954 3.441798 8 H 3.441797 3.922951 2.187596 1.090231 2.129646 9 H 2.184208 3.393716 3.470727 2.134104 1.089172 10 C 4.218150 3.780569 1.343599 2.441713 3.674800 11 H 4.878717 4.664381 2.137624 2.703229 4.045194 12 H 4.920626 4.221820 2.143011 3.453704 4.601899 13 C 3.674796 2.441709 2.486195 3.780566 4.218143 14 H 4.601912 3.453712 2.772992 4.221845 4.920643 15 H 4.045189 2.703224 3.486995 4.664383 4.878712 16 C 2.469009 1.473216 1.487990 2.526961 2.875054 17 S 5.021329 4.399823 3.583718 4.399167 5.021007 18 O 5.111037 4.751830 4.325409 4.753906 5.111997 19 O 6.095464 5.295568 4.226418 5.296900 6.096038 6 7 8 9 10 6 H 0.000000 7 H 2.493094 0.000000 8 H 4.305513 5.013050 0.000000 9 H 2.457969 4.305512 2.493093 0.000000 10 C 5.305091 4.658532 2.638078 4.573351 0.000000 11 H 5.937793 5.614243 2.439281 4.766574 1.079979 12 H 6.004516 4.926061 3.719246 5.562249 1.081189 13 C 4.573345 2.638071 4.658529 5.305084 2.940818 14 H 5.562258 3.719243 4.926089 6.004534 2.699932 15 H 4.766565 2.439268 5.614245 5.937787 4.020744 16 C 3.470727 2.187597 3.499276 3.962747 2.486194 17 S 5.862914 4.855158 4.854087 5.862421 3.581403 18 O 5.774077 5.178628 5.181975 5.775473 4.577820 19 O 7.002006 5.675119 5.677305 7.002827 3.831225 11 12 13 14 15 11 H 0.000000 12 H 1.799492 0.000000 13 C 4.020739 2.699907 0.000000 14 H 3.722087 2.081255 1.081192 0.000000 15 H 5.100622 3.722067 1.079986 1.799486 0.000000 16 C 3.486989 2.772966 1.343598 2.143026 2.137627 17 S 4.145405 3.531306 3.581692 3.531177 4.145999 18 O 5.035502 4.752903 4.575022 4.750672 5.031263 19 O 4.359737 3.396029 3.828814 3.393759 4.356214 16 17 18 19 16 C 0.000000 17 S 3.584000 0.000000 18 O 4.324058 1.404939 0.000000 19 O 4.225424 1.406216 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293187 0.5756261 0.5508966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0345389215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131176778182E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-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 -0.000000556 -0.000003066 0.000000240 2 6 -0.000057928 0.000004986 -0.000061667 3 6 -0.000109168 0.000003603 -0.000133412 4 6 -0.000058393 -0.000004912 -0.000062140 5 6 -0.000000673 0.000003146 0.000000038 6 1 0.000005407 0.000000714 0.000002916 7 1 -0.000005002 0.000000531 -0.000005666 8 1 -0.000005069 -0.000000527 -0.000005727 9 1 0.000005398 -0.000000708 0.000002899 10 6 -0.000159636 -0.000004403 -0.000191060 11 1 -0.000013409 -0.000000311 -0.000016677 12 1 -0.000017954 0.000000086 -0.000019001 13 6 -0.000157943 0.000004471 -0.000189323 14 1 -0.000017773 -0.000000073 -0.000018842 15 1 -0.000013199 0.000000311 -0.000016456 16 6 -0.000108793 -0.000003296 -0.000132709 17 16 0.000307131 0.000010334 0.000532773 18 8 0.000485523 -0.000006203 0.000254816 19 8 -0.000077961 -0.000004683 0.000058997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532773 RMS 0.000124782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012380592 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94964 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868668 -0.729344 0.530312 2 6 0 -1.953167 -1.416323 -0.179289 3 6 0 -0.917575 0.744337 -0.982126 4 6 0 -1.953678 1.416455 -0.178930 5 6 0 -2.868903 0.728962 0.530530 6 1 0 -3.633280 -1.229384 1.123279 7 1 0 -1.942453 -2.506446 -0.190408 8 1 0 -1.943339 2.506580 -0.189743 9 1 0 -3.633642 1.228572 1.123696 10 6 0 -0.022448 1.470964 -1.672049 11 1 0 -0.014578 2.550849 -1.682572 12 1 0 0.759800 1.041219 -2.282276 13 6 0 -0.021500 -1.469758 -1.671872 14 1 0 0.760746 -1.039605 -2.281821 15 1 0 -0.013074 -2.549645 -1.682448 16 6 0 -0.917199 -0.743626 -0.982174 17 16 0 2.095382 0.001843 0.843783 18 8 0 1.915429 -0.003327 2.237197 19 8 0 3.149891 -0.001743 -0.086547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.875060 2.526945 0.000000 4 C 2.438172 2.832778 1.473219 0.000000 5 C 1.458307 2.438168 2.469017 1.346706 0.000000 6 H 1.089165 2.134106 3.962746 3.393711 2.184203 7 H 2.129648 1.090232 3.499254 3.922933 3.441791 8 H 3.441790 3.922929 2.187594 1.090228 2.129645 9 H 2.184200 3.393705 3.470733 2.134107 1.089166 10 C 4.218141 3.780533 1.343589 2.441726 3.674809 11 H 4.878765 4.664380 2.137642 2.703312 4.045276 12 H 4.920500 4.221641 2.142922 3.453669 4.601833 13 C 3.674805 2.441721 2.486145 3.780531 4.218134 14 H 4.601847 3.453677 2.772800 4.221668 4.920518 15 H 4.045271 2.703307 3.486960 4.664382 4.878759 16 C 2.469018 1.473220 1.487963 2.526942 2.875054 17 S 5.027394 4.410060 3.600438 4.409303 5.027022 18 O 5.131095 4.775143 4.353039 4.777388 5.132132 19 O 6.093682 5.296304 4.231191 5.297757 6.094308 6 7 8 9 10 6 H 0.000000 7 H 2.493102 0.000000 8 H 4.305503 5.013026 0.000000 9 H 2.457956 4.305502 2.493100 0.000000 10 C 5.305077 4.658483 2.638097 4.573365 0.000000 11 H 5.937841 5.614222 2.439389 4.766674 1.079965 12 H 6.004381 4.925851 3.719266 5.562201 1.081189 13 C 4.573358 2.638090 4.658481 5.305069 2.940722 14 H 5.562211 3.719263 4.925881 6.004400 2.699661 15 H 4.766664 2.439375 5.614224 5.937835 4.020634 16 C 3.470733 2.187595 3.499250 3.962741 2.486144 17 S 5.866141 4.864687 4.863451 5.865572 3.601796 18 O 5.790699 5.200203 5.203822 5.792205 4.605552 19 O 6.998727 5.675939 5.678321 6.999620 3.840107 11 12 13 14 15 11 H 0.000000 12 H 1.799525 0.000000 13 C 4.020627 2.699634 0.000000 14 H 3.721772 2.080824 1.081193 0.000000 15 H 5.100494 3.721751 1.079972 1.799519 0.000000 16 C 3.486954 2.772771 1.343588 2.142938 2.137646 17 S 4.163152 3.554761 3.602127 3.554612 4.163835 18 O 5.060961 4.780396 4.602492 4.777937 5.056330 19 O 4.367710 3.409037 3.837452 3.406523 4.363834 16 17 18 19 16 C 0.000000 17 S 3.600762 0.000000 18 O 4.351571 1.404996 0.000000 19 O 4.230101 1.406241 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232271 0.5736176 0.5481480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7863161263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000001 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131705698239E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 -0.000002568 -0.000002884 -0.000002636 2 6 -0.000055228 0.000004688 -0.000058687 3 6 -0.000102071 0.000003415 -0.000124013 4 6 -0.000055728 -0.000004615 -0.000059198 5 6 -0.000002691 0.000002974 -0.000002855 6 1 0.000004812 0.000000671 0.000002352 7 1 -0.000004760 0.000000498 -0.000005374 8 1 -0.000004831 -0.000000495 -0.000005438 9 1 0.000004803 -0.000000664 0.000002334 10 6 -0.000148401 -0.000004101 -0.000176311 11 1 -0.000012467 -0.000000290 -0.000015390 12 1 -0.000016672 0.000000103 -0.000017464 13 6 -0.000146591 0.000004152 -0.000174465 14 1 -0.000016478 -0.000000091 -0.000017296 15 1 -0.000012242 0.000000288 -0.000015154 16 6 -0.000101671 -0.000003093 -0.000123254 17 16 0.000291234 0.000010915 0.000504764 18 8 0.000465941 -0.000006558 0.000233263 19 8 -0.000084391 -0.000004913 0.000054820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504764 RMS 0.000117960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013665636 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.19399 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869066 -0.729342 0.530260 2 6 0 -1.955922 -1.416311 -0.182384 3 6 0 -0.922818 0.744328 -0.988419 4 6 0 -1.956459 1.416448 -0.182054 5 6 0 -2.869310 0.728963 0.530468 6 1 0 -3.631795 -1.229377 1.125639 7 1 0 -1.945383 -2.506431 -0.193731 8 1 0 -1.946312 2.506571 -0.193111 9 1 0 -3.632167 1.228566 1.126048 10 6 0 -0.029855 1.470924 -1.681156 11 1 0 -0.022044 2.550793 -1.691898 12 1 0 0.750767 1.041016 -2.293349 13 6 0 -0.028816 -1.469707 -1.680871 14 1 0 0.751818 -1.039392 -2.292769 15 1 0 -0.020405 -2.549579 -1.691612 16 6 0 -0.922411 -0.743608 -0.988432 17 16 0 2.100625 0.002072 0.853114 18 8 0 1.933129 -0.003602 2.248135 19 8 0 3.147608 -0.001947 -0.085712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.875060 2.526926 0.000000 4 C 2.438167 2.832759 1.473223 0.000000 5 C 1.458305 2.438162 2.469026 1.346707 0.000000 6 H 1.089159 2.134108 3.962741 3.393700 2.184195 7 H 2.129647 1.090230 3.499229 3.922912 3.441784 8 H 3.441784 3.922908 2.187591 1.090226 2.129644 9 H 2.184191 3.393694 3.470739 2.134110 1.089160 10 C 4.218133 3.780499 1.343580 2.441737 3.674819 11 H 4.878812 4.664379 2.137660 2.703392 4.045355 12 H 4.920379 4.221469 2.142837 3.453635 4.601769 13 C 3.674814 2.441732 2.486097 3.780496 4.218125 14 H 4.601785 3.453643 2.772615 4.221497 4.920398 15 H 4.045349 2.703386 3.486926 4.664381 4.878805 16 C 2.469027 1.473223 1.487936 2.526924 2.875054 17 S 5.033590 4.420367 3.617098 4.419498 5.033162 18 O 5.151589 4.798738 4.380766 4.801172 5.152712 19 O 6.091706 5.296772 4.235584 5.298361 6.092389 6 7 8 9 10 6 H 0.000000 7 H 2.493109 0.000000 8 H 4.305492 5.013002 0.000000 9 H 2.457943 4.305492 2.493107 0.000000 10 C 5.305063 4.658436 2.638115 4.573378 0.000000 11 H 5.937887 5.614201 2.439492 4.766769 1.079951 12 H 6.004250 4.925647 3.719286 5.562154 1.081190 13 C 4.573370 2.638107 4.658434 5.305055 2.940631 14 H 5.562165 3.719282 4.925680 6.004271 2.699402 15 H 4.766758 2.439478 5.614203 5.937880 4.020528 16 C 3.470739 2.187593 3.499224 3.962735 2.486096 17 S 5.869530 4.874284 4.872864 5.868874 3.622016 18 O 5.807831 5.222041 5.225965 5.809461 4.633235 19 O 6.995303 5.676501 5.679103 6.996276 3.848514 11 12 13 14 15 11 H 0.000000 12 H 1.799557 0.000000 13 C 4.020521 2.699372 0.000000 14 H 3.721470 2.080409 1.081194 0.000000 15 H 5.100372 3.721447 1.079958 1.799551 0.000000 16 C 3.486919 2.772583 1.343579 2.142855 2.137665 17 S 4.180765 3.577954 3.622393 3.577780 4.181546 18 O 5.086403 4.807732 4.629879 4.805015 5.081329 19 O 4.375272 3.421444 3.845584 3.418655 4.371001 16 17 18 19 16 C 0.000000 17 S 3.617469 0.000000 18 O 4.379165 1.405052 0.000000 19 O 4.234386 1.406266 2.630932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173584 0.5715885 0.5454209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5416451719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132203180865E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-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 -0.000004625 -0.000002681 -0.000005363 2 6 -0.000052567 0.000004371 -0.000055727 3 6 -0.000095077 0.000003212 -0.000114770 4 6 -0.000053104 -0.000004295 -0.000056279 5 6 -0.000004754 0.000002781 -0.000005600 6 1 0.000004209 0.000000623 0.000001820 7 1 -0.000004523 0.000000465 -0.000005085 8 1 -0.000004598 -0.000000462 -0.000005153 9 1 0.000004199 -0.000000615 0.000001800 10 6 -0.000137298 -0.000003782 -0.000161878 11 1 -0.000011536 -0.000000269 -0.000014131 12 1 -0.000015392 0.000000112 -0.000015971 13 6 -0.000135356 0.000003817 -0.000159912 14 1 -0.000015185 -0.000000101 -0.000015793 15 1 -0.000011295 0.000000265 -0.000013877 16 6 -0.000094654 -0.000002876 -0.000113954 17 16 0.000275851 0.000011528 0.000477067 18 8 0.000446383 -0.000006938 0.000211712 19 8 -0.000090678 -0.000005156 0.000051095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477067 RMS 0.000111271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015181523 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.43833 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869591 -0.729340 0.530044 2 6 0 -1.958719 -1.416298 -0.185512 3 6 0 -0.928013 0.744319 -0.994613 4 6 0 -1.959285 1.416442 -0.185215 5 6 0 -2.869846 0.728964 0.530241 6 1 0 -3.630509 -1.229370 1.127729 7 1 0 -1.948349 -2.506416 -0.197079 8 1 0 -1.949327 2.506561 -0.196512 9 1 0 -3.630893 1.228560 1.128127 10 6 0 -0.037140 1.470886 -1.690048 11 1 0 -0.029389 2.550740 -1.701003 12 1 0 0.741919 1.040823 -2.304123 13 6 0 -0.035998 -1.469658 -1.689639 14 1 0 0.743090 -1.039188 -2.303400 15 1 0 -0.027595 -2.549516 -1.700533 16 6 0 -0.927573 -0.743590 -0.994585 17 16 0 2.105857 0.002329 0.862465 18 8 0 1.951165 -0.003913 2.259018 19 8 0 3.144991 -0.002175 -0.085075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.875061 2.526908 0.000000 4 C 2.438161 2.832740 1.473227 0.000000 5 C 1.458303 2.438155 2.469034 1.346708 0.000000 6 H 1.089153 2.134111 3.962735 3.393690 2.184187 7 H 2.129647 1.090229 3.499203 3.922891 3.441777 8 H 3.441777 3.922886 2.187589 1.090224 2.129643 9 H 2.184182 3.393683 3.470745 2.134112 1.089154 10 C 4.218126 3.780466 1.343572 2.441748 3.674827 11 H 4.878856 4.664377 2.137678 2.703469 4.045431 12 H 4.920263 4.221303 2.142756 3.453602 4.601708 13 C 3.674822 2.441742 2.486051 3.780463 4.218116 14 H 4.601726 3.453612 2.772437 4.221334 4.920283 15 H 4.045424 2.703463 3.486893 4.664380 4.878849 16 C 2.469035 1.473227 1.487909 2.526905 2.875054 17 S 5.039933 4.430748 3.633683 4.429755 5.039443 18 O 5.172551 4.822628 4.408586 4.825278 5.173773 19 O 6.089527 5.296951 4.239561 5.298693 6.090275 6 7 8 9 10 6 H 0.000000 7 H 2.493116 0.000000 8 H 4.305482 5.012977 0.000000 9 H 2.457930 4.305481 2.493114 0.000000 10 C 5.305050 4.658391 2.638131 4.573389 0.000000 11 H 5.937931 5.614180 2.439591 4.766861 1.079937 12 H 6.004125 4.925452 3.719303 5.562110 1.081191 13 C 4.573381 2.638122 4.658388 5.305040 2.940544 14 H 5.562121 3.719299 4.925487 6.004147 2.699154 15 H 4.766848 2.439575 5.614183 5.937922 4.020427 16 C 3.470745 2.187591 3.499198 3.962729 2.486050 17 S 5.873103 4.883955 4.882328 5.872351 3.642035 18 O 5.825517 5.244153 5.248424 5.827287 4.660849 19 O 6.991732 5.676784 5.679635 6.992794 3.856398 11 12 13 14 15 11 H 0.000000 12 H 1.799589 0.000000 13 C 4.020419 2.699122 0.000000 14 H 3.721181 2.080011 1.081196 0.000000 15 H 5.100256 3.721156 1.079945 1.799582 0.000000 16 C 3.486885 2.772403 1.343570 2.142776 2.137683 17 S 4.198218 3.600843 3.642461 3.600638 4.199106 18 O 5.111811 4.834873 4.657158 4.831863 5.106234 19 O 4.382384 3.433187 3.853158 3.430087 4.377665 16 17 18 19 16 C 0.000000 17 S 3.634106 0.000000 18 O 4.406834 1.405108 0.000000 19 O 4.238241 1.406291 2.630588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117225 0.5695384 0.5427164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3007325155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000370 0.000001 -0.000453 Rot= 1.000000 0.000001 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132669877196E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.49D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006717 -0.000002457 -0.000007928 2 6 -0.000049964 0.000004030 -0.000052808 3 6 -0.000088221 0.000002993 -0.000105716 4 6 -0.000050541 -0.000003954 -0.000053402 5 6 -0.000006855 0.000002568 -0.000008189 6 1 0.000003599 0.000000573 0.000001321 7 1 -0.000004289 0.000000430 -0.000004797 8 1 -0.000004372 -0.000000428 -0.000004872 9 1 0.000003588 -0.000000563 0.000001299 10 6 -0.000126367 -0.000003453 -0.000147812 11 1 -0.000010623 -0.000000246 -0.000012904 12 1 -0.000014120 0.000000118 -0.000014523 13 6 -0.000124282 0.000003471 -0.000145709 14 1 -0.000013897 -0.000000107 -0.000014333 15 1 -0.000010363 0.000000241 -0.000012634 16 6 -0.000087771 -0.000002637 -0.000104839 17 16 0.000261066 0.000012179 0.000449764 18 8 0.000426915 -0.000007347 0.000190195 19 8 -0.000096787 -0.000005411 0.000047890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449764 RMS 0.000104745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016974236 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.68268 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870262 -0.729337 0.529651 2 6 0 -1.961561 -1.416285 -0.188673 3 6 0 -0.933155 0.744311 -1.000695 4 6 0 -1.962162 1.416436 -0.188415 5 6 0 -2.870529 0.728964 0.529834 6 1 0 -3.629449 -1.229363 1.129524 7 1 0 -1.951356 -2.506400 -0.200453 8 1 0 -1.952390 2.506552 -0.199947 9 1 0 -3.629846 1.228554 1.129909 10 6 0 -0.044287 1.470851 -1.698703 11 1 0 -0.036597 2.550690 -1.709865 12 1 0 0.733282 1.040638 -2.314563 13 6 0 -0.043026 -1.469611 -1.698153 14 1 0 0.734590 -1.038992 -2.313678 15 1 0 -0.034625 -2.549455 -1.709183 16 6 0 -0.932675 -0.743572 -1.000621 17 16 0 2.111076 0.002621 0.871831 18 8 0 1.969559 -0.004267 2.269832 19 8 0 3.142016 -0.002432 -0.084653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.875061 2.526890 0.000000 4 C 2.438155 2.832721 1.473230 0.000000 5 C 1.458301 2.438149 2.469043 1.346710 0.000000 6 H 1.089146 2.134113 3.962729 3.393679 2.184178 7 H 2.129647 1.090227 3.499178 3.922869 3.441770 8 H 3.441770 3.922864 2.187586 1.090221 2.129642 9 H 2.184173 3.393671 3.470750 2.134114 1.089147 10 C 4.218118 3.780435 1.343564 2.441758 3.674836 11 H 4.878899 4.664375 2.137695 2.703543 4.045504 12 H 4.920151 4.221144 2.142678 3.453571 4.601650 13 C 3.674830 2.441751 2.486006 3.780431 4.218107 14 H 4.601669 3.453581 2.772267 4.221178 4.920174 15 H 4.045496 2.703536 3.486862 4.664378 4.878891 16 C 2.469044 1.473231 1.487883 2.526887 2.875054 17 S 5.046442 4.441210 3.650178 4.440075 5.045882 18 O 5.194018 4.846829 4.436493 4.849723 5.195351 19 O 6.087138 5.296820 4.243086 5.298735 6.087958 6 7 8 9 10 6 H 0.000000 7 H 2.493123 0.000000 8 H 4.305471 5.012953 0.000000 9 H 2.457916 4.305470 2.493121 0.000000 10 C 5.305037 4.658347 2.638144 4.573400 0.000000 11 H 5.937972 5.614159 2.439685 4.766948 1.079924 12 H 6.004004 4.925263 3.719320 5.562067 1.081194 13 C 4.573391 2.638135 4.658344 5.305026 2.940463 14 H 5.562079 3.719316 4.925303 6.004028 2.698918 15 H 4.766934 2.439667 5.614163 5.937963 4.020331 16 C 3.470750 2.187588 3.499172 3.962722 2.486005 17 S 5.876889 4.893704 4.891844 5.876028 3.661822 18 O 5.843805 5.266551 5.271215 5.845735 4.688371 19 O 6.988013 5.676769 5.679901 6.989177 3.863709 11 12 13 14 15 11 H 0.000000 12 H 1.799620 0.000000 13 C 4.020323 2.698882 0.000000 14 H 3.720905 2.079631 1.081199 0.000000 15 H 5.100145 3.720878 1.079933 1.799612 0.000000 16 C 3.486853 2.772230 1.343562 2.142700 2.137701 17 S 4.215484 3.623382 3.662300 3.623140 4.216487 18 O 5.137164 4.861778 4.684297 4.858433 5.131014 19 O 4.389000 3.444197 3.860116 3.440743 4.383774 16 17 18 19 16 C 0.000000 17 S 3.650659 0.000000 18 O 4.434569 1.405162 0.000000 19 O 4.241627 1.406315 2.630258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063311 0.5674671 0.5400358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0638137968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000369 0.000001 -0.000447 Rot= 1.000000 0.000001 -0.000042 0.000000 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) = -0.133106558986E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-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 -0.000008835 -0.000002224 -0.000010334 2 6 -0.000047436 0.000003670 -0.000049927 3 6 -0.000081521 0.000002759 -0.000096882 4 6 -0.000048055 -0.000003592 -0.000050567 5 6 -0.000008983 0.000002348 -0.000010620 6 1 0.000002983 0.000000519 0.000000855 7 1 -0.000004066 0.000000392 -0.000004517 8 1 -0.000004155 -0.000000391 -0.000004598 9 1 0.000002970 -0.000000507 0.000000830 10 6 -0.000115657 -0.000003113 -0.000134154 11 1 -0.000009729 -0.000000223 -0.000011714 12 1 -0.000012861 0.000000118 -0.000013126 13 6 -0.000113417 0.000003117 -0.000131904 14 1 -0.000012618 -0.000000108 -0.000012921 15 1 -0.000009451 0.000000216 -0.000011426 16 6 -0.000081041 -0.000002382 -0.000095938 17 16 0.000246958 0.000012875 0.000422938 18 8 0.000407600 -0.000007791 0.000168740 19 8 -0.000102687 -0.000005682 0.000045267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422938 RMS 0.000098412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019101769 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.92702 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871097 -0.729333 0.529063 2 6 0 -1.964456 -1.416272 -0.191870 3 6 0 -0.938235 0.744303 -1.006652 4 6 0 -1.965097 1.416430 -0.191656 5 6 0 -2.871378 0.728966 0.529231 6 1 0 -3.628646 -1.229355 1.130997 7 1 0 -1.954409 -2.506384 -0.203853 8 1 0 -1.955508 2.506543 -0.203418 9 1 0 -3.629058 1.228548 1.131366 10 6 0 -0.051276 1.470820 -1.707094 11 1 0 -0.043649 2.550643 -1.718458 12 1 0 0.724887 1.040461 -2.324630 13 6 0 -0.049879 -1.469566 -1.706381 14 1 0 0.726352 -1.038804 -2.323558 15 1 0 -0.041473 -2.549396 -1.717534 16 6 0 -0.937710 -0.743553 -1.006525 17 16 0 2.116284 0.002953 0.881206 18 8 0 1.988333 -0.004670 2.280564 19 8 0 3.138656 -0.002722 -0.084462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.875062 2.526872 0.000000 4 C 2.438149 2.832702 1.473234 0.000000 5 C 1.458299 2.438142 2.469051 1.346711 0.000000 6 H 1.089140 2.134114 3.962724 3.393668 2.184169 7 H 2.129647 1.090225 3.499152 3.922848 3.441763 8 H 3.441763 3.922842 2.187583 1.090219 2.129642 9 H 2.184164 3.393659 3.470755 2.134116 1.089141 10 C 4.218112 3.780404 1.343556 2.441766 3.674844 11 H 4.878941 4.664374 2.137713 2.703614 4.045574 12 H 4.920045 4.220991 2.142604 3.453541 4.601595 13 C 3.674837 2.441759 2.485964 3.780400 4.218099 14 H 4.601615 3.453552 2.772105 4.221028 4.920069 15 H 4.045566 2.703606 3.486832 4.664377 4.878932 16 C 2.469052 1.473234 1.487857 2.526868 2.875053 17 S 5.053140 4.451756 3.666564 4.450463 5.052500 18 O 5.216028 4.871354 4.464476 4.874526 5.217488 19 O 6.084530 5.296358 4.246118 5.298469 6.085433 6 7 8 9 10 6 H 0.000000 7 H 2.493130 0.000000 8 H 4.305460 5.012928 0.000000 9 H 2.457903 4.305459 2.493128 0.000000 10 C 5.305024 4.658304 2.638156 4.573410 0.000000 11 H 5.938011 5.614139 2.439774 4.767032 1.079910 12 H 6.003888 4.925082 3.719335 5.562025 1.081197 13 C 4.573399 2.638146 4.658301 5.305011 2.940386 14 H 5.562038 3.719331 4.925125 6.003914 2.698693 15 H 4.767016 2.439755 5.614143 5.938001 4.020242 16 C 3.470754 2.187586 3.499146 3.962715 2.485963 17 S 5.880919 4.903537 4.901415 5.879934 3.681338 18 O 5.862748 5.289245 5.294359 5.864859 4.715770 19 O 6.984150 5.676433 5.679883 6.985429 3.870391 11 12 13 14 15 11 H 0.000000 12 H 1.799650 0.000000 13 C 4.020232 2.698654 0.000000 14 H 3.720642 2.079266 1.081203 0.000000 15 H 5.100040 3.720612 1.079921 1.799642 0.000000 16 C 3.486822 2.772064 1.343554 2.142628 2.137719 17 S 4.232527 3.645517 3.681872 3.645227 4.233657 18 O 5.162437 4.888395 4.711258 4.884666 5.155631 19 O 4.395074 3.454398 3.866395 3.450540 4.389270 16 17 18 19 16 C 0.000000 17 S 3.667108 0.000000 18 O 4.462357 1.405216 0.000000 19 O 4.244501 1.406340 2.629942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011977 0.5653741 0.5373806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8311593874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000367 0.000001 -0.000440 Rot= 1.000000 0.000001 -0.000039 0.000000 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) = -0.133514114763E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-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 -0.000010978 -0.000001974 -0.000012576 2 6 -0.000044990 0.000003289 -0.000047103 3 6 -0.000075011 0.000002504 -0.000088299 4 6 -0.000045664 -0.000003207 -0.000047798 5 6 -0.000011135 0.000002112 -0.000012886 6 1 0.000002364 0.000000462 0.000000424 7 1 -0.000003850 0.000000353 -0.000004241 8 1 -0.000003945 -0.000000351 -0.000004327 9 1 0.000002350 -0.000000449 0.000000397 10 6 -0.000105209 -0.000002763 -0.000120944 11 1 -0.000008859 -0.000000199 -0.000010565 12 1 -0.000011617 0.000000113 -0.000011782 13 6 -0.000102791 0.000002753 -0.000118530 14 1 -0.000011357 -0.000000105 -0.000011561 15 1 -0.000008560 0.000000190 -0.000010254 16 6 -0.000074503 -0.000002106 -0.000087282 17 16 0.000233621 0.000013624 0.000396672 18 8 0.000388492 -0.000008275 0.000147370 19 8 -0.000108359 -0.000005971 0.000043286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396672 RMS 0.000092300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021631405 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 14.17136 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872120 -0.729329 0.528265 2 6 0 -1.967410 -1.416257 -0.195103 3 6 0 -0.943245 0.744297 -1.012466 4 6 0 -1.968098 1.416425 -0.194941 5 6 0 -2.872417 0.728967 0.528415 6 1 0 -3.628135 -1.229346 1.132115 7 1 0 -1.957514 -2.506368 -0.207279 8 1 0 -1.958688 2.506535 -0.206926 9 1 0 -3.628565 1.228543 1.132466 10 6 0 -0.058086 1.470791 -1.715191 11 1 0 -0.050524 2.550600 -1.726755 12 1 0 0.716767 1.040294 -2.334280 13 6 0 -0.056532 -1.469523 -1.714289 14 1 0 0.718415 -1.038624 -2.332991 15 1 0 -0.048112 -2.549340 -1.725549 16 6 0 -0.942667 -0.743534 -1.012277 17 16 0 2.121480 0.003332 0.890582 18 8 0 2.007508 -0.005132 2.291195 19 8 0 3.134884 -0.003051 -0.084522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.875063 2.526854 0.000000 4 C 2.438143 2.832682 1.473237 0.000000 5 C 1.458297 2.438135 2.469060 1.346713 0.000000 6 H 1.089133 2.134116 3.962717 3.393657 2.184160 7 H 2.129647 1.090223 3.499127 3.922826 3.441756 8 H 3.441755 3.922820 2.187580 1.090217 2.129642 9 H 2.184154 3.393647 3.470759 2.134118 1.089134 10 C 4.218105 3.780375 1.343549 2.441774 3.674851 11 H 4.878980 4.664372 2.137730 2.703682 4.045641 12 H 4.919943 4.220845 2.142533 3.453512 4.601542 13 C 3.674843 2.441766 2.485923 3.780370 4.218091 14 H 4.601564 3.453525 2.771950 4.220886 4.919969 15 H 4.045632 2.703673 3.486803 4.664376 4.878970 16 C 2.469061 1.473237 1.487831 2.526850 2.875053 17 S 5.060050 4.462395 3.682819 4.460923 5.059320 18 O 5.238621 4.896216 4.492522 4.899707 5.240226 19 O 6.081701 5.295545 4.248616 5.297879 6.082698 6 7 8 9 10 6 H 0.000000 7 H 2.493137 0.000000 8 H 4.305449 5.012903 0.000000 9 H 2.457889 4.305448 2.493135 0.000000 10 C 5.305011 4.658263 2.638166 4.573418 0.000000 11 H 5.938049 5.614119 2.439859 4.767111 1.079897 12 H 6.003777 4.924908 3.719350 5.561985 1.081201 13 C 4.573407 2.638154 4.658260 5.304997 2.940315 14 H 5.561999 3.719344 4.924956 6.003805 2.698480 15 H 4.767094 2.439837 5.614124 5.938038 4.020157 16 C 3.470759 2.187583 3.499120 3.962708 2.485922 17 S 5.885227 4.913460 4.911040 5.884102 3.700540 18 O 5.882400 5.312245 5.317875 5.884719 4.743011 19 O 6.980146 5.675754 5.679567 6.981556 3.876384 11 12 13 14 15 11 H 0.000000 12 H 1.799680 0.000000 13 C 4.020147 2.698437 0.000000 14 H 3.720392 2.078918 1.081208 0.000000 15 H 5.099941 3.720359 1.079909 1.799671 0.000000 16 C 3.486792 2.771905 1.343546 2.142559 2.137737 17 S 4.249309 3.667184 3.701134 3.666836 4.250577 18 O 5.187599 4.914666 4.737995 4.910495 5.180038 19 O 4.400555 3.463707 3.871927 3.459385 4.394090 16 17 18 19 16 C 0.000000 17 S 3.683433 0.000000 18 O 4.490178 1.405268 0.000000 19 O 4.246819 1.406363 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963380 0.5632590 0.5347525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6030810169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\cheletropic\icr_try.chk" B after Tr= -0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 -0.000036 0.000000 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) = -0.133893544406E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-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 -0.000013134 -0.000001712 -0.000014648 2 6 -0.000042647 0.000002889 -0.000044350 3 6 -0.000068727 0.000002240 -0.000079993 4 6 -0.000043369 -0.000002804 -0.000045103 5 6 -0.000013303 0.000001862 -0.000014990 6 1 0.000001746 0.000000403 0.000000028 7 1 -0.000003642 0.000000310 -0.000003970 8 1 -0.000003745 -0.000000311 -0.000004065 9 1 0.000001730 -0.000000388 0.000000000 10 6 -0.000095056 -0.000002408 -0.000108221 11 1 -0.000008017 -0.000000177 -0.000009460 12 1 -0.000010397 0.000000107 -0.000010491 13 6 -0.000092453 0.000002382 -0.000105615 14 1 -0.000010114 -0.000000094 -0.000010257 15 1 -0.000007695 0.000000162 -0.000009124 16 6 -0.000068172 -0.000001806 -0.000078890 17 16 0.000221120 0.000014433 0.000371032 18 8 0.000369650 -0.000008806 0.000126114 19 8 -0.000113776 -0.000006280 0.000042004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371032 RMS 0.000086441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024638536 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 14.41570 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41570 2 -0.01735 -14.17136 3 -0.01731 -13.92702 4 -0.01727 -13.68268 5 -0.01722 -13.43833 6 -0.01717 -13.19399 7 -0.01712 -12.94964 8 -0.01706 -12.70529 9 -0.01700 -12.46094 10 -0.01694 -12.21659 11 -0.01688 -11.97224 12 -0.01681 -11.72789 13 -0.01673 -11.48354 14 -0.01666 -11.23919 15 -0.01658 -10.99484 16 -0.01650 -10.75048 17 -0.01641 -10.50613 18 -0.01632 -10.26178 19 -0.01623 -10.01742 20 -0.01613 -9.77307 21 -0.01604 -9.52872 22 -0.01593 -9.28436 23 -0.01583 -9.04001 24 -0.01572 -8.79566 25 -0.01560 -8.55131 26 -0.01548 -8.30695 27 -0.01536 -8.06260 28 -0.01523 -7.81825 29 -0.01509 -7.57390 30 -0.01495 -7.32955 31 -0.01480 -7.08520 32 -0.01464 -6.84085 33 -0.01447 -6.59650 34 -0.01429 -6.35215 35 -0.01409 -6.10779 36 -0.01388 -5.86344 37 -0.01366 -5.61909 38 -0.01341 -5.37474 39 -0.01315 -5.13040 40 -0.01286 -4.88606 41 -0.01255 -4.64173 42 -0.01221 -4.39741 43 -0.01184 -4.15309 44 -0.01143 -3.90879 45 -0.01098 -3.66449 46 -0.01049 -3.42020 47 -0.00994 -3.17591 48 -0.00934 -2.93162 49 -0.00868 -2.68733 50 -0.00796 -2.44304 51 -0.00718 -2.19874 52 -0.00633 -1.95443 53 -0.00542 -1.71012 54 -0.00447 -1.46580 55 -0.00350 -1.22148 56 -0.00253 -0.97716 57 -0.00161 -0.73285 58 -0.00081 -0.48854 59 -0.00023 -0.24427 60 0.00000 0.00000 61 -0.00031 0.24429 62 -0.00138 0.48856 63 -0.00342 0.73287 64 -0.00650 0.97719 65 -0.01056 1.22152 66 -0.01541 1.46585 67 -0.02082 1.71017 68 -0.02660 1.95449 69 -0.03258 2.19881 70 -0.03860 2.44313 71 -0.04454 2.68745 72 -0.05030 2.93177 73 -0.05577 3.17608 74 -0.06088 3.42039 75 -0.06553 3.66468 76 -0.06968 3.90893 77 -0.07329 4.15311 78 -0.07633 4.39718 79 -0.07886 4.64109 80 -0.08095 4.88491 81 -0.08269 5.12880 82 -0.08416 5.37282 83 -0.08541 5.61692 84 -0.08648 5.86101 85 -0.08741 6.10504 86 -0.08822 6.34903 87 -0.08896 6.59305 88 -0.08963 6.83715 89 -0.09026 7.08134 90 -0.09087 7.32560 91 -0.09145 7.56990 92 -0.09202 7.81422 93 -0.09257 8.05856 94 -0.09310 8.30291 95 -0.09362 8.54725 96 -0.09413 8.79160 97 -0.09462 9.03595 98 -0.09510 9.28030 99 -0.09556 9.52466 100 -0.09601 9.76901 101 -0.09645 10.01336 102 -0.09688 10.25771 103 -0.09729 10.50206 104 -0.09769 10.74641 105 -0.09807 10.99077 106 -0.09845 11.23512 107 -0.09881 11.47947 108 -0.09916 11.72382 109 -0.09950 11.96817 110 -0.09983 12.21253 111 -0.10015 12.45688 112 -0.10045 12.70123 113 -0.10075 12.94558 114 -0.10103 13.18994 115 -0.10131 13.43429 116 -0.10157 13.67864 117 -0.10182 13.92299 118 -0.10207 14.16735 119 -0.10230 14.41170 120 -0.10253 14.65605 121 -0.10274 14.90040 122 -0.10295 15.14476 123 -0.10315 15.38911 124 -0.10334 15.63346 125 -0.10352 15.87781 126 -0.10369 16.12216 127 -0.10385 16.36651 128 -0.10401 16.61087 129 -0.10415 16.85522 130 -0.10429 17.09957 131 -0.10443 17.34392 132 -0.10455 17.58827 133 -0.10467 17.83263 134 -0.10478 18.07698 135 -0.10488 18.32133 136 -0.10498 18.56568 137 -0.10507 18.81004 138 -0.10515 19.05439 139 -0.10523 19.29874 140 -0.10530 19.54310 141 -0.10536 19.78745 142 -0.10542 20.03180 143 -0.10547 20.27616 144 -0.10551 20.52051 145 -0.10555 20.76487 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872120 -0.729329 0.528265 2 6 0 -1.967410 -1.416257 -0.195103 3 6 0 -0.943245 0.744297 -1.012466 4 6 0 -1.968098 1.416425 -0.194941 5 6 0 -2.872417 0.728967 0.528415 6 1 0 -3.628135 -1.229346 1.132115 7 1 0 -1.957514 -2.506368 -0.207279 8 1 0 -1.958688 2.506535 -0.206926 9 1 0 -3.628565 1.228543 1.132466 10 6 0 -0.058086 1.470791 -1.715191 11 1 0 -0.050524 2.550600 -1.726755 12 1 0 0.716767 1.040294 -2.334280 13 6 0 -0.056532 -1.469523 -1.714289 14 1 0 0.718415 -1.038624 -2.332991 15 1 0 -0.048112 -2.549340 -1.725549 16 6 0 -0.942667 -0.743534 -1.012277 17 16 0 2.121480 0.003332 0.890582 18 8 0 2.007508 -0.005132 2.291195 19 8 0 3.134884 -0.003051 -0.084522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.875063 2.526854 0.000000 4 C 2.438143 2.832682 1.473237 0.000000 5 C 1.458297 2.438135 2.469060 1.346713 0.000000 6 H 1.089133 2.134116 3.962717 3.393657 2.184160 7 H 2.129647 1.090223 3.499127 3.922826 3.441756 8 H 3.441755 3.922820 2.187580 1.090217 2.129642 9 H 2.184154 3.393647 3.470759 2.134118 1.089134 10 C 4.218105 3.780375 1.343549 2.441774 3.674851 11 H 4.878980 4.664372 2.137730 2.703682 4.045641 12 H 4.919943 4.220845 2.142533 3.453512 4.601542 13 C 3.674843 2.441766 2.485923 3.780370 4.218091 14 H 4.601564 3.453525 2.771950 4.220886 4.919969 15 H 4.045632 2.703673 3.486803 4.664376 4.878970 16 C 2.469061 1.473237 1.487831 2.526850 2.875053 17 S 5.060050 4.462395 3.682819 4.460923 5.059320 18 O 5.238621 4.896216 4.492522 4.899707 5.240226 19 O 6.081701 5.295545 4.248616 5.297879 6.082698 6 7 8 9 10 6 H 0.000000 7 H 2.493137 0.000000 8 H 4.305449 5.012903 0.000000 9 H 2.457889 4.305448 2.493135 0.000000 10 C 5.305011 4.658263 2.638166 4.573418 0.000000 11 H 5.938049 5.614119 2.439859 4.767111 1.079897 12 H 6.003777 4.924908 3.719350 5.561985 1.081201 13 C 4.573407 2.638154 4.658260 5.304997 2.940315 14 H 5.561999 3.719344 4.924956 6.003805 2.698480 15 H 4.767094 2.439837 5.614124 5.938038 4.020157 16 C 3.470759 2.187583 3.499120 3.962708 2.485922 17 S 5.885227 4.913460 4.911040 5.884102 3.700540 18 O 5.882400 5.312245 5.317875 5.884719 4.743011 19 O 6.980146 5.675754 5.679567 6.981556 3.876384 11 12 13 14 15 11 H 0.000000 12 H 1.799680 0.000000 13 C 4.020147 2.698437 0.000000 14 H 3.720392 2.078918 1.081208 0.000000 15 H 5.099941 3.720359 1.079909 1.799671 0.000000 16 C 3.486792 2.771905 1.343546 2.142559 2.137737 17 S 4.249309 3.667184 3.701134 3.666836 4.250577 18 O 5.187599 4.914666 4.737995 4.910495 5.180038 19 O 4.400555 3.463707 3.871927 3.459385 4.394090 16 17 18 19 16 C 0.000000 17 S 3.683433 0.000000 18 O 4.490178 1.405268 0.000000 19 O 4.246819 1.406363 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963380 0.5632590 0.5347525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132955 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851630 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847574 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851653 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.369167 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841589 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836016 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.368989 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835998 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841554 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.946461 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C -0.133105 2 C -0.174232 3 C 0.053749 4 C -0.174427 5 C -0.132955 6 H 0.148370 7 H 0.152443 8 H 0.152426 9 H 0.148347 10 C -0.369167 11 H 0.158411 12 H 0.163984 13 C -0.368989 14 H 0.164002 15 H 0.158446 16 C 0.053539 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015265 2 C -0.021789 3 C 0.053749 4 C -0.022001 5 C 0.015393 10 C -0.046771 13 C -0.046541 16 C 0.053539 17 S 1.143274 18 O -0.567730 19 O -0.576386 APT charges: 1 1 C -0.133105 2 C -0.174232 3 C 0.053749 4 C -0.174427 5 C -0.132955 6 H 0.148370 7 H 0.152443 8 H 0.152426 9 H 0.148347 10 C -0.369167 11 H 0.158411 12 H 0.163984 13 C -0.368989 14 H 0.164002 15 H 0.158446 16 C 0.053539 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015265 2 C -0.021789 3 C 0.053749 4 C -0.022001 5 C 0.015393 10 C -0.046771 13 C -0.046541 16 C 0.053539 17 S 1.143274 18 O -0.567730 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4959 Y= 0.0321 Z= -0.6507 Tot= 2.5796 N-N= 3.206030810169D+02 E-N=-5.697988660201D+02 KE=-3.403488755003D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.170 -0.041 70.632 -51.873 -0.074 77.909 This type of calculation cannot be archived. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 40 minutes 9.0 seconds. File lengths (MBytes): RWF= 385 Int= 0 D2E= 0 Chk= 357 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 16:59:36 2016.