Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8004. 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 01-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.7789 0.14896 -0.76645 C 1.93613 1.17359 -0.49794 C 0.76278 0.9984 0.35236 C 0.48954 -0.33531 0.88048 C 1.42746 -1.40217 0.54088 C 2.51549 -1.17116 -0.2313 H -0.05819 2.94931 -0.03056 H 3.66223 0.27922 -1.38783 H 2.11048 2.17185 -0.90041 C -0.12945 2.02174 0.52447 C -0.67854 -0.62066 1.54611 H 1.2141 -2.39423 0.93777 H 3.21937 -1.96652 -0.47686 H -1.24485 0.12941 2.08572 O -1.76641 1.13249 -0.44927 O -1.81762 -1.382 -1.1586 S -2.0655 -0.27927 -0.28927 H -0.88659 2.04204 1.30072 H -0.91014 -1.62719 1.87097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778902 0.148955 -0.766449 2 6 0 1.936131 1.173590 -0.497940 3 6 0 0.762775 0.998400 0.352360 4 6 0 0.489535 -0.335308 0.880481 5 6 0 1.427462 -1.402165 0.540879 6 6 0 2.515494 -1.171155 -0.231301 7 1 0 -0.058194 2.949310 -0.030557 8 1 0 3.662227 0.279222 -1.387826 9 1 0 2.110476 2.171854 -0.900414 10 6 0 -0.129446 2.021741 0.524466 11 6 0 -0.678540 -0.620656 1.546114 12 1 0 1.214098 -2.394227 0.937770 13 1 0 3.219367 -1.966524 -0.476855 14 1 0 -1.244845 0.129412 2.085719 15 8 0 -1.766414 1.132492 -0.449268 16 8 0 -1.817623 -1.382003 -1.158596 17 16 0 -2.065499 -0.279265 -0.289268 18 1 0 -0.886588 2.042043 1.300720 19 1 0 -0.910138 -1.627189 1.870973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353601 0.000000 3 C 2.457246 1.459612 0.000000 4 C 2.861484 2.503888 1.460256 0.000000 5 C 2.437513 2.823544 2.498011 1.460555 0.000000 6 C 1.448605 2.429936 2.849500 2.457480 1.354046 7 H 4.053719 2.710897 2.150968 3.452349 4.633470 8 H 1.087815 2.138036 3.457208 3.948270 3.397225 9 H 2.134680 1.090373 2.182369 3.476334 3.913751 10 C 3.692191 2.455867 1.368541 2.462837 3.761298 11 C 4.230148 3.772795 2.474627 1.374369 2.460995 12 H 3.438132 3.913044 3.472221 2.183442 1.089603 13 H 2.180166 3.392264 3.938682 3.457631 2.136635 14 H 4.932118 4.228973 2.791095 2.162553 3.445792 15 O 4.661314 3.703093 2.656574 3.001995 4.195917 16 O 4.860623 4.588920 3.822010 3.252135 3.663222 17 S 4.886645 4.262320 3.169108 2.810632 3.761758 18 H 4.614411 3.457908 2.170017 2.778869 4.218383 19 H 4.870287 4.642990 3.463891 2.146885 2.698918 6 7 8 9 10 6 C 0.000000 7 H 4.862345 0.000000 8 H 2.180858 4.776304 0.000000 9 H 3.433287 2.462563 2.495507 0.000000 10 C 4.214437 1.083287 4.590209 2.658960 0.000000 11 C 3.696499 3.951630 5.316018 4.643514 2.885746 12 H 2.134541 5.577613 4.306862 5.003150 4.634297 13 H 1.090113 5.925117 2.463609 4.305254 5.303155 14 H 4.604368 3.720025 6.013927 4.934241 2.694909 15 O 4.867138 2.528668 5.574864 4.039069 2.102043 16 O 4.436241 4.809193 5.730704 5.303444 4.155492 17 S 4.667368 3.810499 5.858804 4.880599 3.115300 18 H 4.924012 1.811538 5.570237 3.720784 1.084549 19 H 4.045056 5.028515 5.929645 5.589045 3.967020 11 12 13 14 15 11 C 0.000000 12 H 2.664154 0.000000 13 H 4.593195 2.491023 0.000000 14 H 1.083733 3.705798 5.557780 0.000000 15 O 2.870287 4.821314 5.870492 2.775673 0.000000 16 O 3.031933 3.822392 5.116415 3.624642 2.613131 17 S 2.325689 4.090775 5.550841 2.545791 1.451933 18 H 2.682064 4.921901 6.007266 2.098268 2.159591 19 H 1.082719 2.443684 4.762379 1.801053 3.705748 16 17 18 19 16 O 0.000000 17 S 1.425905 0.000000 18 H 4.317308 3.050633 0.000000 19 H 3.172055 2.796140 3.713355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6577293 0.8108082 0.6888709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0685913415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540827711006E-02 A.U. after 23 cycles NFock= 22 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.73D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16684 -1.09743 -1.08150 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84633 -0.77304 -0.74643 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56413 -0.54225 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51714 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39985 -0.37823 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10417 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18168 0.18729 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21281 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23313 0.28451 0.29395 Alpha virt. eigenvalues -- 0.30000 0.30515 0.33592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209129 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243066 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058254 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101080 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826690 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621937 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848902 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 C -0.209129 2 C -0.079182 3 C -0.142172 4 C 0.191646 5 C -0.243066 6 C -0.058254 7 H 0.147406 8 H 0.153605 9 H 0.143499 10 C -0.101080 11 C -0.529753 12 H 0.161792 13 H 0.142541 14 H 0.173310 15 O -0.645469 16 O -0.621937 17 S 1.191543 18 H 0.151098 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055524 2 C 0.064317 3 C -0.142172 4 C 0.191646 5 C -0.081274 6 C 0.084287 10 C 0.197423 11 C -0.182840 15 O -0.645469 16 O -0.621937 17 S 1.191543 APT charges: 1 1 C -0.209129 2 C -0.079182 3 C -0.142172 4 C 0.191646 5 C -0.243066 6 C -0.058254 7 H 0.147406 8 H 0.153605 9 H 0.143499 10 C -0.101080 11 C -0.529753 12 H 0.161792 13 H 0.142541 14 H 0.173310 15 O -0.645469 16 O -0.621937 17 S 1.191543 18 H 0.151098 19 H 0.173603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055524 2 C 0.064317 3 C -0.142172 4 C 0.191646 5 C -0.081274 6 C 0.084287 10 C 0.197423 11 C -0.182840 15 O -0.645469 16 O -0.621937 17 S 1.191543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.4000 Z= 2.4966 Tot= 2.8949 N-N= 3.410685913415D+02 E-N=-6.107175777117D+02 KE=-3.438853455788D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.535 -5.231 124.289 -18.994 1.576 50.918 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002166 -0.000002948 0.000003679 2 6 -0.000004910 0.000006205 0.000001503 3 6 0.000004750 -0.000005772 0.000014634 4 6 0.000000656 -0.000003858 0.000010120 5 6 -0.000000092 -0.000002739 -0.000000268 6 6 -0.000002737 0.000001237 -0.000004652 7 1 0.000009476 0.000001430 0.000004792 8 1 -0.000001908 -0.000000311 -0.000002559 9 1 -0.000000373 -0.000001039 -0.000001335 10 6 -0.000049316 -0.000029632 -0.000039054 11 6 -0.000023525 0.000019047 -0.000048766 12 1 0.000004087 0.000001862 0.000005447 13 1 0.000000452 0.000000084 0.000001335 14 1 0.000004251 -0.000008223 -0.000001225 15 8 0.000016576 0.000022231 0.000019666 16 8 0.000001624 0.000006990 0.000007403 17 16 0.000030659 -0.000013624 0.000028248 18 1 0.000009928 -0.000000333 0.000007338 19 1 -0.000001765 0.000009393 -0.000006306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049316 RMS 0.000014740 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 0.2659 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 2.820630 0.158439 -0.747532 2 6 0 1.980333 1.183164 -0.478720 3 6 0 0.805977 1.011647 0.374690 4 6 0 0.531126 -0.326194 0.903801 5 6 0 1.469657 -1.393917 0.559971 6 6 0 2.556525 -1.163131 -0.211599 7 1 0 0.006525 2.972232 0.010467 8 1 0 3.703661 0.286601 -1.369890 9 1 0 2.154637 2.181347 -0.881578 10 6 0 -0.070976 2.039955 0.556165 11 6 0 -0.625482 -0.610977 1.579872 12 1 0 1.255596 -2.385957 0.956760 13 1 0 3.260678 -1.957872 -0.458164 14 1 0 -1.204984 0.140891 2.102665 15 8 0 -1.740750 1.136600 -0.437003 16 8 0 -1.777935 -1.375329 -1.139575 17 16 0 -2.028608 -0.270679 -0.276110 18 1 0 -0.847668 2.051216 1.313016 19 1 0 -0.860516 -1.616721 1.903977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352190 0.000000 3 C 2.458897 1.461793 0.000000 4 C 2.864192 2.507933 1.464692 0.000000 5 C 2.438135 2.825069 2.502307 1.462563 0.000000 6 C 1.450353 2.430730 2.852686 2.459028 1.352725 7 H 4.051071 2.708503 2.148412 3.457292 4.637453 8 H 1.087888 2.137257 3.459165 3.950970 3.396952 9 H 2.133933 1.090435 2.182955 3.480105 3.915326 10 C 3.687968 2.452131 1.363597 2.466180 3.763648 11 C 4.229007 3.774522 2.476782 1.369641 2.458211 12 H 3.439170 3.914647 3.476302 2.184097 1.089681 13 H 2.180860 3.392021 3.941732 3.459447 2.135977 14 H 4.932494 4.230381 2.790712 2.160908 3.448078 15 O 4.675405 3.721609 2.675870 3.016446 4.207635 16 O 4.863430 4.594257 3.829786 3.256967 3.665468 17 S 4.890960 4.269230 3.178486 2.819133 3.768097 18 H 4.613553 3.458530 2.166957 2.778599 4.219718 19 H 4.871604 4.646183 3.467598 2.145339 2.699203 6 7 8 9 10 6 C 0.000000 7 H 4.863439 0.000000 8 H 2.181578 4.773553 0.000000 9 H 3.434519 2.456752 2.495593 0.000000 10 C 4.213429 1.083020 4.586046 2.653385 0.000000 11 C 3.693158 3.962556 5.314906 4.645952 2.895323 12 H 2.133724 5.582637 4.306842 5.004800 4.637776 13 H 1.090063 5.925795 2.462751 4.305316 5.302019 14 H 4.604915 3.723108 6.014538 4.935202 2.698904 15 O 4.879154 2.573469 5.588773 4.057485 2.142564 16 O 4.437760 4.838200 5.732622 5.308638 4.177729 17 S 4.671625 3.839318 5.862237 4.886570 3.140707 18 H 4.923923 1.809572 5.570139 3.721158 1.084528 19 H 4.044450 5.039407 5.930645 5.592476 3.976336 11 12 13 14 15 11 C 0.000000 12 H 2.660315 0.000000 13 H 4.590202 2.491108 0.000000 14 H 1.083716 3.708438 5.559207 0.000000 15 O 2.892340 4.830018 5.881367 2.779999 0.000000 16 O 3.050865 3.823389 5.117743 3.624820 2.608597 17 S 2.351433 4.096384 5.554845 2.550748 1.445401 18 H 2.684744 4.923327 6.007360 2.097752 2.167184 19 H 1.082500 2.442719 4.762387 1.802036 3.719647 16 17 18 19 16 O 0.000000 17 S 1.424310 0.000000 18 H 4.315300 3.051416 0.000000 19 H 3.187967 2.815856 3.715261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6489474 0.8074292 0.6867524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7030928183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.078756 0.017715 0.037940 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553078371826E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.48D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068286 -0.000147945 -0.000076050 2 6 0.000111312 0.000097151 0.000046969 3 6 0.000467651 -0.000013111 0.000186995 4 6 0.000351663 0.000115066 0.000093468 5 6 -0.000061522 -0.000035759 0.000013690 6 6 0.000046308 -0.000013778 -0.000115156 7 1 0.000219762 0.000094949 0.000219733 8 1 -0.000006245 -0.000016703 -0.000021035 9 1 0.000019730 -0.000001738 -0.000011946 10 6 0.000840076 0.000818818 0.000942549 11 6 0.000602736 0.000105875 0.001176531 12 1 0.000002024 -0.000006228 -0.000005090 13 1 -0.000004082 -0.000004895 -0.000011523 14 1 0.000076376 -0.000061770 -0.000005484 15 8 -0.001655195 -0.000065949 -0.000827073 16 8 -0.000205466 -0.000362162 -0.000114276 17 16 -0.001118741 -0.000583082 -0.001518967 18 1 0.000157438 0.000059601 -0.000103199 19 1 0.000087889 0.000021659 0.000129865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655195 RMS 0.000462529 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 = 0.000002796 at pt 18 Maximum DWI gradient std dev = 0.073113780 at pt 20 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # 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 2.821030 0.158151 -0.748760 2 6 0 1.983412 1.183512 -0.478853 3 6 0 0.808673 1.015174 0.377379 4 6 0 0.532193 -0.325881 0.907015 5 6 0 1.470382 -1.394681 0.559337 6 6 0 2.556173 -1.164391 -0.212284 7 1 0 0.031599 2.986252 0.033594 8 1 0 3.703261 0.284317 -1.372776 9 1 0 2.157943 2.181484 -0.882250 10 6 0 -0.055135 2.048375 0.567792 11 6 0 -0.614255 -0.609695 1.593606 12 1 0 1.255531 -2.386721 0.955859 13 1 0 3.260009 -1.958954 -0.460116 14 1 0 -1.204464 0.143437 2.101707 15 8 0 -1.756989 1.132780 -0.444311 16 8 0 -1.779873 -1.378737 -1.140763 17 16 0 -2.033711 -0.271925 -0.283382 18 1 0 -0.847679 2.052673 1.307429 19 1 0 -0.850829 -1.614411 1.919026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351228 0.000000 3 C 2.460133 1.463381 0.000000 4 C 2.866121 2.510963 1.468123 0.000000 5 C 2.438577 2.826327 2.505668 1.464040 0.000000 6 C 1.451577 2.431412 2.855164 2.460167 1.351804 7 H 4.048599 2.705929 2.146434 3.461746 4.641022 8 H 1.087955 2.136710 3.460612 3.952905 3.396741 9 H 2.133396 1.090476 2.183455 3.483018 3.916616 10 C 3.684912 2.449312 1.360120 2.469234 3.765887 11 C 4.228173 3.776050 2.478736 1.366126 2.455937 12 H 3.439896 3.915964 3.479541 2.184643 1.089739 13 H 2.181319 3.391923 3.944095 3.460774 2.135522 14 H 4.932543 4.231265 2.790332 2.159520 3.449567 15 O 4.690507 3.740905 2.696596 3.032182 4.220343 16 O 4.866621 4.600604 3.838767 3.263059 3.668072 17 S 4.895922 4.277124 3.189417 2.829103 3.774842 18 H 4.612651 3.458514 2.164462 2.778830 4.221054 19 H 4.872537 4.648777 3.470641 2.144115 2.699084 6 7 8 9 10 6 C 0.000000 7 H 4.864336 0.000000 8 H 2.182043 4.770685 0.000000 9 H 3.435451 2.451074 2.495569 0.000000 10 C 4.212993 1.082823 4.582930 2.649162 0.000000 11 C 3.690601 3.972606 5.314096 4.648185 2.903487 12 H 2.133147 5.587255 4.306781 5.006145 4.640960 13 H 1.090017 5.926335 2.462049 4.305343 5.301458 14 H 4.605144 3.726465 6.014785 4.935931 2.702339 15 O 4.892259 2.619695 5.603238 4.076551 2.181507 16 O 4.439517 4.869669 5.734487 5.314922 4.199878 17 S 4.676386 3.870620 5.865922 4.893652 3.165921 18 H 4.923944 1.807582 5.569706 3.720894 1.084069 19 H 4.043843 5.049717 5.931347 5.595417 3.984340 11 12 13 14 15 11 C 0.000000 12 H 2.657187 0.000000 13 H 4.587831 2.491165 0.000000 14 H 1.083384 3.710288 5.560081 0.000000 15 O 2.914646 4.839694 5.893161 2.786806 0.000000 16 O 3.070320 3.824334 5.118627 3.627909 2.606393 17 S 2.377400 4.102096 5.558847 2.559068 1.440719 18 H 2.687859 4.924967 6.007534 2.098417 2.177531 19 H 1.082276 2.441497 4.762145 1.802349 3.735445 16 17 18 19 16 O 0.000000 17 S 1.422873 0.000000 18 H 4.317083 3.056323 0.000000 19 H 3.206396 2.837619 3.717737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6398333 0.8037998 0.6844305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3102977737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000392 0.000184 0.000270 Rot= 1.000000 -0.000031 -0.000032 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584538493763E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082139 -0.000132549 -0.000140718 2 6 0.000304979 0.000086647 0.000048468 3 6 0.000534075 0.000213914 0.000314573 4 6 0.000348084 0.000140445 0.000268660 5 6 0.000002909 -0.000060842 -0.000030073 6 6 0.000010893 -0.000094888 -0.000140733 7 1 0.000287466 0.000113662 0.000298512 8 1 -0.000006106 -0.000024998 -0.000029057 9 1 0.000035809 0.000000188 -0.000007839 10 6 0.001658894 0.001152917 0.001444747 11 6 0.001186378 0.000183457 0.001773908 12 1 -0.000003214 -0.000008873 -0.000013670 13 1 -0.000008796 -0.000010942 -0.000022546 14 1 0.000062719 -0.000022660 0.000003588 15 8 -0.002642882 -0.000388949 -0.001224067 16 8 -0.000327417 -0.000589373 -0.000201264 17 16 -0.001763060 -0.000641463 -0.002434590 18 1 0.000112107 0.000059353 -0.000098142 19 1 0.000125022 0.000024954 0.000190241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642882 RMS 0.000730628 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 = 0.000001802 at pt 14 Maximum DWI gradient std dev = 0.040371226 at pt 25 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53154 # 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 2.821562 0.157708 -0.749982 2 6 0 1.986670 1.183877 -0.478692 3 6 0 0.811734 1.018515 0.380156 4 6 0 0.533618 -0.325289 0.910158 5 6 0 1.471034 -1.395281 0.558695 6 6 0 2.555838 -1.165635 -0.213157 7 1 0 0.056873 2.999938 0.057072 8 1 0 3.702911 0.281976 -1.375727 9 1 0 2.161595 2.181633 -0.882550 10 6 0 -0.039801 2.056518 0.579296 11 6 0 -0.603090 -0.608042 1.607413 12 1 0 1.255159 -2.387382 0.954647 13 1 0 3.259056 -1.960237 -0.462418 14 1 0 -1.202897 0.146115 2.101946 15 8 0 -1.773215 1.129384 -0.451437 16 8 0 -1.781880 -1.382417 -1.142067 17 16 0 -2.039039 -0.273359 -0.290819 18 1 0 -0.846579 2.054911 1.302863 19 1 0 -0.840204 -1.611663 1.935161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350431 0.000000 3 C 2.461221 1.464732 0.000000 4 C 2.867759 2.513533 1.471074 0.000000 5 C 2.438921 2.827385 2.508578 1.465319 0.000000 6 C 1.452594 2.432009 2.857347 2.461177 1.351033 7 H 4.046370 2.703560 2.144816 3.465858 4.644289 8 H 1.088015 2.136253 3.461866 3.954549 3.396535 9 H 2.132933 1.090512 2.183894 3.485508 3.917700 10 C 3.682371 2.446922 1.357284 2.472101 3.768019 11 C 4.227520 3.777521 2.480640 1.363165 2.453884 12 H 3.440475 3.917073 3.482356 2.185139 1.089792 13 H 2.181694 3.391855 3.946173 3.461941 2.135151 14 H 4.932535 4.232019 2.790051 2.158255 3.450715 15 O 4.705875 3.760379 2.717683 3.048195 4.233138 16 O 4.870050 4.607375 3.848178 3.269660 3.670723 17 S 4.901233 4.285460 3.200946 2.839648 3.781666 18 H 4.611812 3.458315 2.162293 2.779301 4.222433 19 H 4.873315 4.651123 3.473439 2.143076 2.698760 6 7 8 9 10 6 C 0.000000 7 H 4.865167 0.000000 8 H 2.182412 4.768000 0.000000 9 H 3.436236 2.445888 2.495511 0.000000 10 C 4.212790 1.082638 4.580285 2.645523 0.000000 11 C 3.688389 3.982038 5.313464 4.650342 2.911048 12 H 2.132651 5.591489 4.306694 5.007277 4.643927 13 H 1.089972 5.926819 2.461435 4.305348 5.301127 14 H 4.605267 3.729991 6.014950 4.936634 2.705715 15 O 4.905567 2.665854 5.617862 4.095829 2.219621 16 O 4.441358 4.901426 5.736526 5.321728 4.221872 17 S 4.681354 3.902352 5.869873 4.901271 3.190985 18 H 4.924092 1.805906 5.569202 3.720376 1.083717 19 H 4.043181 5.059529 5.931926 5.598159 3.991813 11 12 13 14 15 11 C 0.000000 12 H 2.654288 0.000000 13 H 4.585718 2.491211 0.000000 14 H 1.083090 3.711731 5.560729 0.000000 15 O 2.937125 4.849306 5.905052 2.794968 0.000000 16 O 3.090121 3.824888 5.119261 3.632527 2.605031 17 S 2.403591 4.107556 5.562806 2.569128 1.436715 18 H 2.691348 4.926716 6.007818 2.099761 2.189252 19 H 1.082080 2.440019 4.761704 1.802539 3.752292 16 17 18 19 16 O 0.000000 17 S 1.421535 0.000000 18 H 4.320613 3.063108 0.000000 19 H 3.226242 2.860638 3.720700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6307037 0.8000759 0.6820398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9104471391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627007379711E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108403 -0.000150177 -0.000179608 2 6 0.000441778 0.000089726 0.000092284 3 6 0.000631653 0.000320249 0.000415040 4 6 0.000400154 0.000182922 0.000372080 5 6 0.000034641 -0.000056709 -0.000047995 6 6 -0.000007825 -0.000140773 -0.000186814 7 1 0.000332652 0.000126352 0.000346449 8 1 -0.000007207 -0.000031188 -0.000037843 9 1 0.000049043 0.000000932 -0.000002288 10 6 0.002027844 0.001285527 0.001703946 11 6 0.001487867 0.000300687 0.002080383 12 1 -0.000005651 -0.000007739 -0.000016583 13 1 -0.000014538 -0.000016742 -0.000032262 14 1 0.000070641 -0.000003813 0.000018367 15 8 -0.003217444 -0.000467999 -0.001404814 16 8 -0.000409313 -0.000769550 -0.000267215 17 16 -0.002185913 -0.000766429 -0.002999964 18 1 0.000110603 0.000064958 -0.000082224 19 1 0.000152612 0.000039766 0.000229059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217444 RMS 0.000886015 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 = 0.000001233 at pt 14 Maximum DWI gradient std dev = 0.022765964 at pt 25 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79733 # 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 2.822230 0.157081 -0.751255 2 6 0 1.990233 1.184275 -0.478160 3 6 0 0.815282 1.021718 0.383130 4 6 0 0.535486 -0.324389 0.913314 5 6 0 1.471688 -1.395704 0.558120 6 6 0 2.555489 -1.166910 -0.214285 7 1 0 0.082056 3.013086 0.080724 8 1 0 3.702540 0.279494 -1.378920 9 1 0 2.165767 2.181827 -0.882333 10 6 0 -0.024998 2.064261 0.590662 11 6 0 -0.592070 -0.605817 1.621053 12 1 0 1.254643 -2.387868 0.953399 13 1 0 3.257742 -1.961790 -0.465188 14 1 0 -1.200269 0.149210 2.103213 15 8 0 -1.789613 1.126410 -0.458270 16 8 0 -1.783976 -1.386409 -1.143495 17 16 0 -2.044579 -0.275003 -0.298448 18 1 0 -0.844262 2.057706 1.299558 19 1 0 -0.828992 -1.608231 1.952013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349788 0.000000 3 C 2.462167 1.465864 0.000000 4 C 2.869111 2.515662 1.473562 0.000000 5 C 2.439174 2.828261 2.511059 1.466408 0.000000 6 C 1.453424 2.432533 2.859252 2.462059 1.350401 7 H 4.044442 2.701489 2.143506 3.469516 4.647194 8 H 1.088069 2.135882 3.462943 3.955913 3.396339 9 H 2.132539 1.090540 2.184276 3.487590 3.918594 10 C 3.680324 2.444978 1.355004 2.474650 3.769945 11 C 4.226973 3.778811 2.482330 1.360690 2.452109 12 H 3.440921 3.917992 3.484756 2.185576 1.089837 13 H 2.181998 3.391824 3.947983 3.462951 2.134854 14 H 4.932398 4.232511 2.789695 2.157081 3.451583 15 O 4.721709 3.780341 2.739415 3.064661 4.246197 16 O 4.873741 4.614731 3.858213 3.276927 3.673544 17 S 4.906889 4.294357 3.213229 2.850884 3.788642 18 H 4.611005 3.457965 2.160369 2.779795 4.223670 19 H 4.873951 4.653156 3.475869 2.142183 2.698376 6 7 8 9 10 6 C 0.000000 7 H 4.865930 0.000000 8 H 2.182702 4.765605 0.000000 9 H 3.436890 2.441378 2.495424 0.000000 10 C 4.212758 1.082482 4.578121 2.642535 0.000000 11 C 3.686518 3.990428 5.312936 4.652265 2.917635 12 H 2.132235 5.595251 4.306592 5.008211 4.646560 13 H 1.089928 5.927258 2.460916 4.305343 5.300971 14 H 4.605289 3.733176 6.014961 4.937126 2.708596 15 O 4.919224 2.711680 5.632815 4.115674 2.256921 16 O 4.443261 4.933188 5.738686 5.329258 4.243634 17 S 4.686493 3.934193 5.874033 4.909578 3.215802 18 H 4.924244 1.804542 5.568634 3.719722 1.083406 19 H 4.042564 5.068363 5.932403 5.600593 3.998360 11 12 13 14 15 11 C 0.000000 12 H 2.651757 0.000000 13 H 4.583897 2.491252 0.000000 14 H 1.082798 3.712874 5.561193 0.000000 15 O 2.959443 4.859059 5.917163 2.804183 0.000000 16 O 3.110094 3.825322 5.119578 3.638675 2.604577 17 S 2.429754 4.112929 5.566656 2.580851 1.433356 18 H 2.694682 4.928322 6.008087 2.101180 2.202490 19 H 1.081897 2.438565 4.761224 1.802584 3.769684 16 17 18 19 16 O 0.000000 17 S 1.420297 0.000000 18 H 4.325910 3.071793 0.000000 19 H 3.247055 2.884393 3.723576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6216382 0.7962432 0.6795662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5044487756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675073651189E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.68D-08 Max=9.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.82D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132369 -0.000167267 -0.000202233 2 6 0.000545529 0.000091061 0.000147399 3 6 0.000711140 0.000375251 0.000482667 4 6 0.000451167 0.000225937 0.000433857 5 6 0.000055252 -0.000037827 -0.000052699 6 6 -0.000025455 -0.000170435 -0.000231462 7 1 0.000345316 0.000122714 0.000362828 8 1 -0.000007650 -0.000034929 -0.000043212 9 1 0.000060124 0.000001964 0.000005742 10 6 0.002163215 0.001292060 0.001795453 11 6 0.001620368 0.000412336 0.002181136 12 1 -0.000007952 -0.000005375 -0.000017739 13 1 -0.000020767 -0.000021668 -0.000040896 14 1 0.000078272 0.000013375 0.000033124 15 8 -0.003499151 -0.000480724 -0.001437576 16 8 -0.000458077 -0.000882501 -0.000313813 17 16 -0.002420759 -0.000855680 -0.003290742 18 1 0.000110254 0.000068484 -0.000059116 19 1 0.000166805 0.000053225 0.000247283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499151 RMS 0.000958781 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 = 0.000000845 at pt 33 Maximum DWI gradient std dev = 0.015965776 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.06314 # 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 2.823041 0.156293 -0.752573 2 6 0 1.994146 1.184715 -0.477255 3 6 0 0.819315 1.024833 0.386316 4 6 0 0.537776 -0.323188 0.916532 5 6 0 1.472347 -1.395958 0.557611 6 6 0 2.555091 -1.168233 -0.215679 7 1 0 0.106777 3.025518 0.104172 8 1 0 3.702189 0.276877 -1.382303 9 1 0 2.170537 2.182102 -0.881521 10 6 0 -0.010670 2.071592 0.601860 11 6 0 -0.581201 -0.603013 1.634447 12 1 0 1.253993 -2.388173 0.952147 13 1 0 3.256026 -1.963620 -0.468470 14 1 0 -1.196698 0.152808 2.105344 15 8 0 -1.806207 1.123732 -0.464795 16 8 0 -1.786165 -1.390652 -1.145049 17 16 0 -2.050312 -0.276837 -0.306230 18 1 0 -0.840848 2.060896 1.297474 19 1 0 -0.817431 -1.604118 1.969278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349267 0.000000 3 C 2.462995 1.466814 0.000000 4 C 2.870235 2.517425 1.475653 0.000000 5 C 2.439352 2.828975 2.513170 1.467339 0.000000 6 C 1.454105 2.432992 2.860919 2.462836 1.349878 7 H 4.042841 2.699773 2.142442 3.472682 4.649714 8 H 1.088118 2.135578 3.463872 3.957048 3.396150 9 H 2.132203 1.090562 2.184601 3.489324 3.919322 10 C 3.678692 2.443425 1.353159 2.476849 3.771631 11 C 4.226496 3.779903 2.483779 1.358607 2.450591 12 H 3.441263 3.918743 3.486792 2.185955 1.089875 13 H 2.182252 3.391819 3.949566 3.463832 2.134617 14 H 4.932139 4.232745 2.789228 2.155979 3.452239 15 O 4.738005 3.800863 2.761800 3.081542 4.259469 16 O 4.877690 4.622685 3.868872 3.284859 3.676545 17 S 4.912881 4.303838 3.226255 2.862778 3.795759 18 H 4.610237 3.457534 2.158651 2.780211 4.224702 19 H 4.874480 4.654898 3.477943 2.141411 2.698002 6 7 8 9 10 6 C 0.000000 7 H 4.866632 0.000000 8 H 2.182931 4.763573 0.000000 9 H 3.437437 2.437632 2.495319 0.000000 10 C 4.212834 1.082341 4.576376 2.640132 0.000000 11 C 3.684938 3.997661 5.312477 4.653925 2.923226 12 H 2.131884 5.598502 4.306485 5.008973 4.648826 13 H 1.089887 5.927664 2.460484 4.305335 5.300929 14 H 4.605238 3.735800 6.014828 4.937375 2.710878 15 O 4.933163 2.756814 5.648134 4.136218 2.293500 16 O 4.445189 4.964508 5.740991 5.337556 4.265115 17 S 4.691751 3.965729 5.878418 4.918629 3.240352 18 H 4.924359 1.803457 5.568043 3.719025 1.083138 19 H 4.042021 5.076053 5.932807 5.602720 4.003940 11 12 13 14 15 11 C 0.000000 12 H 2.649579 0.000000 13 H 4.582338 2.491291 0.000000 14 H 1.082518 3.713803 5.561522 0.000000 15 O 2.981461 4.868884 5.929415 2.814216 0.000000 16 O 3.130162 3.825682 5.119545 3.646203 2.604856 17 S 2.455790 4.118214 5.570349 2.594020 1.430498 18 H 2.697661 4.929688 6.008299 2.102399 2.217158 19 H 1.081724 2.437231 4.760767 1.802538 3.787289 16 17 18 19 16 O 0.000000 17 S 1.419146 0.000000 18 H 4.332750 3.082152 0.000000 19 H 3.268494 2.908541 3.726150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6127057 0.7923125 0.6770169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0948601158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725090146562E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.81D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153276 -0.000180375 -0.000211686 2 6 0.000622751 0.000092560 0.000203265 3 6 0.000771694 0.000397537 0.000525242 4 6 0.000495306 0.000263953 0.000468968 5 6 0.000067305 -0.000013858 -0.000049215 6 6 -0.000043617 -0.000188650 -0.000271670 7 1 0.000335844 0.000111494 0.000355587 8 1 -0.000007246 -0.000036813 -0.000045631 9 1 0.000069359 0.000003270 0.000014779 10 6 0.002152916 0.001225212 0.001778303 11 6 0.001639584 0.000508167 0.002146653 12 1 -0.000009823 -0.000002558 -0.000017545 13 1 -0.000026961 -0.000025544 -0.000048308 14 1 0.000084508 0.000027781 0.000045168 15 8 -0.003584321 -0.000464787 -0.001381705 16 8 -0.000482446 -0.000936806 -0.000346091 17 16 -0.002518861 -0.000914055 -0.003380459 18 1 0.000110730 0.000069295 -0.000035234 19 1 0.000170004 0.000064179 0.000249579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584321 RMS 0.000975783 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= -0.0002837053 Current lowest Hessian eigenvalue = 0.0000082290 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 67 Maximum DWI gradient std dev = 0.012491209 at pt 71 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32895 # 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 2.824003 0.155364 -0.753925 2 6 0 1.998450 1.185210 -0.475971 3 6 0 0.823838 1.027900 0.389723 4 6 0 0.540477 -0.321695 0.919853 5 6 0 1.473017 -1.396053 0.557169 6 6 0 2.554610 -1.169618 -0.217352 7 1 0 0.130751 3.037134 0.127080 8 1 0 3.701901 0.274129 -1.385818 9 1 0 2.175979 2.182488 -0.880048 10 6 0 0.003232 2.078516 0.612849 11 6 0 -0.570498 -0.599634 1.647528 12 1 0 1.253219 -2.388298 0.950921 13 1 0 3.253865 -1.965737 -0.472308 14 1 0 -1.192287 0.156964 2.108196 15 8 0 -1.823022 1.121251 -0.471006 16 8 0 -1.788447 -1.395081 -1.146745 17 16 0 -2.056224 -0.278852 -0.314122 18 1 0 -0.836436 2.064360 1.296553 19 1 0 -0.805745 -1.599343 1.986669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348844 0.000000 3 C 2.463719 1.467613 0.000000 4 C 2.871169 2.518884 1.477409 0.000000 5 C 2.439473 2.829554 2.514959 1.468134 0.000000 6 C 1.454668 2.433395 2.862376 2.463522 1.349444 7 H 4.041581 2.698443 2.141582 3.475356 4.651860 8 H 1.088162 2.135329 3.464673 3.957995 3.395973 9 H 2.131918 1.090577 2.184874 3.490765 3.919911 10 C 3.677409 2.442217 1.351656 2.478689 3.773062 11 C 4.226066 3.780795 2.484977 1.356844 2.449310 12 H 3.441522 3.919355 3.488512 2.186279 1.089909 13 H 2.182466 3.391835 3.950948 3.464602 2.134428 14 H 4.931767 4.232731 2.788626 2.154934 3.452736 15 O 4.754769 3.822011 2.784859 3.098824 4.272919 16 O 4.881893 4.631245 3.880155 3.293459 3.679738 17 S 4.919206 4.313938 3.240025 2.875306 3.803003 18 H 4.609506 3.457069 2.157104 2.780476 4.225485 19 H 4.874928 4.656376 3.479681 2.140746 2.697694 6 7 8 9 10 6 C 0.000000 7 H 4.867287 0.000000 8 H 2.183116 4.761949 0.000000 9 H 3.437898 2.434683 2.495210 0.000000 10 C 4.212973 1.082211 4.575000 2.638253 0.000000 11 C 3.683607 4.003697 5.312065 4.655317 2.927834 12 H 2.131586 5.601246 4.306380 5.009592 4.650719 13 H 1.089847 5.928054 2.460129 4.305329 5.300959 14 H 4.605130 3.737731 6.014559 4.937364 2.712506 15 O 4.947331 2.800990 5.663856 4.157589 2.329443 16 O 4.447106 4.995046 5.743460 5.346663 4.286276 17 S 4.697087 3.996659 5.883054 4.928490 3.264632 18 H 4.924400 1.802612 5.567453 3.718358 1.082910 19 H 4.041579 5.082521 5.933164 5.604551 4.008550 11 12 13 14 15 11 C 0.000000 12 H 2.647740 0.000000 13 H 4.581015 2.491330 0.000000 14 H 1.082255 3.714585 5.561755 0.000000 15 O 3.003072 4.878736 5.941741 2.824882 0.000000 16 O 3.150253 3.826018 5.119124 3.654981 2.605714 17 S 2.481603 4.123410 5.573837 2.608438 1.428035 18 H 2.700142 4.930748 6.008420 2.103225 2.233175 19 H 1.081562 2.436094 4.760383 1.802442 3.804819 16 17 18 19 16 O 0.000000 17 S 1.418073 0.000000 18 H 4.340940 3.093994 0.000000 19 H 3.290244 2.932752 3.728260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6039568 0.7882925 0.6743954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6834946898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774685348983E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.36D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.000170465 -0.000187551 -0.000210569 2 6 0.000678578 0.000094291 0.000253543 3 6 0.000812886 0.000400521 0.000548333 4 6 0.000528788 0.000293747 0.000486505 5 6 0.000073408 0.000009603 -0.000041594 6 6 -0.000062606 -0.000198786 -0.000304988 7 1 0.000312712 0.000097409 0.000332361 8 1 -0.000006110 -0.000037284 -0.000045566 9 1 0.000076853 0.000004676 0.000023778 10 6 0.002058355 0.001121215 0.001691731 11 6 0.001586628 0.000581669 0.002028037 12 1 -0.000011212 0.000000217 -0.000016471 13 1 -0.000032768 -0.000028283 -0.000054360 14 1 0.000088302 0.000039441 0.000053664 15 8 -0.003540087 -0.000442104 -0.001277366 16 8 -0.000488550 -0.000942805 -0.000368516 17 16 -0.002520502 -0.000945606 -0.003325179 18 1 0.000110121 0.000067668 -0.000013464 19 1 0.000164737 0.000071963 0.000240122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540087 RMS 0.000956176 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 = 0.000000371 at pt 33 Maximum DWI gradient std dev = 0.010583018 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59476 # 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 2.825126 0.154312 -0.755296 2 6 0 2.003183 1.185769 -0.474304 3 6 0 0.828854 1.030955 0.393361 4 6 0 0.543577 -0.319919 0.923311 5 6 0 1.473696 -1.396001 0.556793 6 6 0 2.554016 -1.171073 -0.219313 7 1 0 0.153789 3.047899 0.149160 8 1 0 3.701717 0.271256 -1.389405 9 1 0 2.182158 2.183011 -0.877860 10 6 0 0.016755 2.085060 0.623585 11 6 0 -0.559981 -0.595702 1.660236 12 1 0 1.252326 -2.388248 0.949739 13 1 0 3.251223 -1.968141 -0.476740 14 1 0 -1.187130 0.161703 2.111646 15 8 0 -1.840075 1.118879 -0.476906 16 8 0 -1.790818 -1.399631 -1.148602 17 16 0 -2.062306 -0.281048 -0.322070 18 1 0 -0.831124 2.068015 1.296703 19 1 0 -0.794139 -1.593951 2.003916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348500 0.000000 3 C 2.464349 1.468284 0.000000 4 C 2.871947 2.520095 1.478882 0.000000 5 C 2.439551 2.830028 2.516475 1.468812 0.000000 6 C 1.455137 2.433751 2.863648 2.464126 1.349083 7 H 4.040659 2.697497 2.140889 3.477563 4.653661 8 H 1.088202 2.135126 3.465363 3.958787 3.395808 9 H 2.131677 1.090587 2.185101 3.491966 3.920392 10 C 3.676418 2.441307 1.350424 2.480182 3.774244 11 C 4.225667 3.781496 2.485930 1.355343 2.448245 12 H 3.441722 3.919857 3.489962 2.186551 1.089938 13 H 2.182649 3.391866 3.952154 3.465274 2.134277 14 H 4.931289 4.232487 2.787883 2.153938 3.453115 15 O 4.772000 3.843840 2.808607 3.116495 4.286517 16 O 4.886345 4.640411 3.892053 3.302726 3.683128 17 S 4.925871 4.324688 3.254535 2.888444 3.810357 18 H 4.608809 3.456605 2.155701 2.780549 4.225999 19 H 4.875321 4.657621 3.481110 2.140175 2.697485 6 7 8 9 10 6 C 0.000000 7 H 4.867913 0.000000 8 H 2.183265 4.760748 0.000000 9 H 3.438290 2.432505 2.495104 0.000000 10 C 4.213143 1.082089 4.573944 2.636836 0.000000 11 C 3.682490 4.008571 5.311685 4.656447 2.931510 12 H 2.131336 5.603516 4.306282 5.010100 4.652257 13 H 1.089809 5.928448 2.459837 4.305329 5.301031 14 H 4.604979 3.738922 6.014166 4.937098 2.713478 15 O 4.961680 2.844041 5.680016 4.179892 2.364826 16 O 4.448978 5.024560 5.746112 5.356600 4.307091 17 S 4.702460 4.026788 5.887971 4.939227 3.288650 18 H 4.924344 1.801966 5.566881 3.717771 1.082718 19 H 4.041252 5.087776 5.933494 5.606106 4.012230 11 12 13 14 15 11 C 0.000000 12 H 2.646220 0.000000 13 H 4.579904 2.491369 0.000000 14 H 1.082012 3.715269 5.561920 0.000000 15 O 3.024203 4.888578 5.954074 2.836040 0.000000 16 O 3.170305 3.826372 5.118279 3.664890 2.607008 17 S 2.507095 4.128507 5.577077 2.623916 1.425887 18 H 2.702048 4.931473 6.008428 2.103544 2.250452 19 H 1.081410 2.435204 4.760107 1.802324 3.822029 16 17 18 19 16 O 0.000000 17 S 1.417070 0.000000 18 H 4.350299 3.107142 0.000000 19 H 3.312023 2.956717 3.729815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5954294 0.7841923 0.6717033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2717092021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822378109547E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.90D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183892 -0.000188728 -0.000201090 2 6 0.000716582 0.000095874 0.000295339 3 6 0.000835770 0.000392183 0.000555986 4 6 0.000550318 0.000314319 0.000491247 5 6 0.000075191 0.000029879 -0.000032688 6 6 -0.000081431 -0.000202904 -0.000330005 7 1 0.000282684 0.000083391 0.000299802 8 1 -0.000004451 -0.000036705 -0.000043596 9 1 0.000082645 0.000005957 0.000032007 10 6 0.001919082 0.001003987 0.001563302 11 6 0.001490100 0.000630580 0.001861823 12 1 -0.000012189 0.000002686 -0.000014960 13 1 -0.000037923 -0.000029882 -0.000058930 14 1 0.000089540 0.000048291 0.000058755 15 8 -0.003413199 -0.000421366 -0.001151143 16 8 -0.000480941 -0.000911984 -0.000384688 17 16 -0.002457260 -0.000956426 -0.003168498 18 1 0.000107938 0.000064437 0.000004494 19 1 0.000153652 0.000076411 0.000222841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413199 RMS 0.000913509 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 = 0.000000231 at pt 33 Maximum DWI gradient std dev = 0.009195069 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86058 # 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 2.826420 0.153154 -0.756663 2 6 0 2.008373 1.186404 -0.472251 3 6 0 0.834359 1.034026 0.397227 4 6 0 0.547063 -0.317873 0.926924 5 6 0 1.474380 -1.395813 0.556479 6 6 0 2.553287 -1.172603 -0.221562 7 1 0 0.175795 3.057831 0.170186 8 1 0 3.701681 0.268265 -1.393002 9 1 0 2.189129 2.183687 -0.874923 10 6 0 0.029942 2.091262 0.634012 11 6 0 -0.549669 -0.591257 1.672522 12 1 0 1.251314 -2.388032 0.948605 13 1 0 3.248071 -1.970828 -0.481786 14 1 0 -1.181318 0.167021 2.115589 15 8 0 -1.857376 1.116540 -0.482506 16 8 0 -1.793271 -1.404236 -1.150646 17 16 0 -2.068549 -0.283428 -0.330012 18 1 0 -0.825008 2.071818 1.297799 19 1 0 -0.782786 -1.588007 2.020783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348220 0.000000 3 C 2.464895 1.468850 0.000000 4 C 2.872595 2.521104 1.480118 0.000000 5 C 2.439601 2.830420 2.517759 1.469388 0.000000 6 C 1.455529 2.434069 2.864756 2.464654 1.348781 7 H 4.040050 2.696906 2.140336 3.479348 4.655157 8 H 1.088237 2.134960 3.465956 3.959449 3.395660 9 H 2.131476 1.090592 2.185289 3.492969 3.920791 10 C 3.675667 2.440650 1.349407 2.481359 3.775196 11 C 4.225289 3.782024 2.486656 1.354059 2.447373 12 H 3.441878 3.920275 3.491182 2.186778 1.089963 13 H 2.182807 3.391911 3.953204 3.465858 2.134155 14 H 4.930718 4.232042 2.787009 2.152985 3.453405 15 O 4.789699 3.866393 2.833050 3.134542 4.300233 16 O 4.891035 4.650175 3.904545 3.312649 3.686718 17 S 4.932885 4.336119 3.269776 2.902154 3.817802 18 H 4.608146 3.456166 2.154423 2.780422 4.226252 19 H 4.875675 4.658662 3.482262 2.139688 2.697391 6 7 8 9 10 6 C 0.000000 7 H 4.868522 0.000000 8 H 2.183388 4.759948 0.000000 9 H 3.438630 2.431027 2.495007 0.000000 10 C 4.213323 1.081972 4.573158 2.635814 0.000000 11 C 3.681556 4.012375 5.311327 4.657339 2.934342 12 H 2.131124 5.605363 4.306197 5.010525 4.653471 13 H 1.089773 5.928858 2.459597 4.305336 5.301126 14 H 4.604795 3.739402 6.013663 4.936599 2.713839 15 O 4.976164 2.885896 5.696638 4.203212 2.399721 16 O 4.450777 5.052905 5.748956 5.367376 4.327542 17 S 4.707840 4.056019 5.893205 4.950900 3.312425 18 H 4.924185 1.801483 5.566339 3.717292 1.082558 19 H 4.041046 5.091894 5.933811 5.607411 4.015056 11 12 13 14 15 11 C 0.000000 12 H 2.644994 0.000000 13 H 4.578984 2.491408 0.000000 14 H 1.081792 3.715891 5.562036 0.000000 15 O 3.044801 4.898373 5.966358 2.847584 0.000000 16 O 3.190259 3.826775 5.116984 3.675816 2.608608 17 S 2.532172 4.133486 5.580036 2.640274 1.423995 18 H 2.703368 4.931867 6.008318 2.103328 2.268881 19 H 1.081267 2.434577 4.759959 1.802204 3.838720 16 17 18 19 16 O 0.000000 17 S 1.416132 0.000000 18 H 4.360661 3.121433 0.000000 19 H 3.333588 2.980159 3.730791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5871524 0.7800207 0.6689414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8605115442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867306313569E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.28D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193899 -0.000184751 -0.000185173 2 6 0.000739463 0.000096756 0.000327686 3 6 0.000842057 0.000377290 0.000551189 4 6 0.000559707 0.000325996 0.000485493 5 6 0.000073568 0.000046022 -0.000024593 6 6 -0.000098655 -0.000202228 -0.000346005 7 1 0.000250642 0.000070911 0.000263130 8 1 -0.000002461 -0.000035375 -0.000040265 9 1 0.000086782 0.000006914 0.000039029 10 6 0.001760659 0.000888384 0.001412647 11 6 0.001370000 0.000655652 0.001673571 12 1 -0.000012873 0.000004735 -0.000013379 13 1 -0.000042220 -0.000030392 -0.000061904 14 1 0.000088506 0.000054409 0.000060997 15 8 -0.003236377 -0.000405299 -0.001019683 16 8 -0.000463264 -0.000855148 -0.000396849 17 16 -0.002352775 -0.000952075 -0.002944910 18 1 0.000104219 0.000060461 0.000017942 19 1 0.000139124 0.000077740 0.000201078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236377 RMS 0.000857353 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008119871 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12640 # 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 2.827898 0.151906 -0.757999 2 6 0 2.014042 1.187120 -0.469808 3 6 0 0.840341 1.037136 0.401313 4 6 0 0.550910 -0.315568 0.930694 5 6 0 1.475061 -1.395501 0.556217 6 6 0 2.552408 -1.174208 -0.224092 7 1 0 0.196759 3.066990 0.189996 8 1 0 3.701832 0.265167 -1.396546 9 1 0 2.196930 2.184525 -0.871217 10 6 0 0.042841 2.097176 0.644077 11 6 0 -0.539586 -0.586351 1.684342 12 1 0 1.250173 -2.387661 0.947511 13 1 0 3.244398 -1.973789 -0.487445 14 1 0 -1.174936 0.172884 2.119936 15 8 0 -1.874929 1.114173 -0.487818 16 8 0 -1.795794 -1.408832 -1.152905 17 16 0 -2.074950 -0.286000 -0.337880 18 1 0 -0.818187 2.075759 1.299684 19 1 0 -0.771824 -1.581588 2.037068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347992 0.000000 3 C 2.465364 1.469327 0.000000 4 C 2.873133 2.521950 1.481156 0.000000 5 C 2.439632 2.830752 2.518847 1.469878 0.000000 6 C 1.455861 2.434355 2.865720 2.465114 1.348529 7 H 4.039715 2.696622 2.139897 3.480770 4.656394 8 H 1.088270 2.134825 3.466463 3.960001 3.395529 9 H 2.131309 1.090594 2.185444 3.493813 3.921129 10 C 3.675110 2.440200 1.348564 2.482261 3.775946 11 C 4.224927 3.782404 2.487182 1.352957 2.446670 12 H 3.442003 3.920631 3.492210 2.186966 1.089984 13 H 2.182946 3.391965 3.954118 3.466365 2.134057 14 H 4.930074 4.231434 2.786026 2.152075 3.453626 15 O 4.807862 3.889697 2.858178 3.152941 4.314037 16 O 4.895955 4.660518 3.917596 3.323195 3.690497 17 S 4.940262 4.348258 3.285730 2.916384 3.825308 18 H 4.607517 3.455764 2.153259 2.780113 4.226272 19 H 4.876003 4.659530 3.483172 2.139275 2.697414 6 7 8 9 10 6 C 0.000000 7 H 4.869118 0.000000 8 H 2.183490 4.759503 0.000000 9 H 3.438928 2.430144 2.494922 0.000000 10 C 4.213502 1.081860 4.572594 2.635118 0.000000 11 C 3.680778 4.015243 5.310987 4.658021 2.936442 12 H 2.130947 5.606847 4.306127 5.010889 4.654405 13 H 1.089740 5.929290 2.459397 4.305351 5.301232 14 H 4.604586 3.739260 6.013072 4.935907 2.713676 15 O 4.990747 2.926571 5.713744 4.227610 2.434198 16 O 4.452482 5.080023 5.752002 5.378978 4.347621 17 S 4.713205 4.084343 5.898795 4.963558 3.335986 18 H 4.923931 1.801129 5.565831 3.716931 1.082427 19 H 4.040956 5.095008 5.934123 5.608497 4.017139 11 12 13 14 15 11 C 0.000000 12 H 2.644027 0.000000 13 H 4.578229 2.491449 0.000000 14 H 1.081596 3.716467 5.562118 0.000000 15 O 3.064834 4.908083 5.978547 2.859440 0.000000 16 O 3.210063 3.827240 5.115227 3.687652 2.610394 17 S 2.556743 4.138315 5.582693 2.657340 1.422314 18 H 2.704147 4.931963 6.008100 2.102621 2.288344 19 H 1.081132 2.434207 4.759940 1.802093 3.854740 16 17 18 19 16 O 0.000000 17 S 1.415254 0.000000 18 H 4.371874 3.136714 0.000000 19 H 3.354741 3.002842 3.731229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5791485 0.7757874 0.6661098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4506758037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909032609889E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.60D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201102 -0.000176760 -0.000164467 2 6 0.000749513 0.000096437 0.000350590 3 6 0.000833838 0.000358769 0.000536217 4 6 0.000557434 0.000329736 0.000470530 5 6 0.000069056 0.000058027 -0.000018839 6 6 -0.000112912 -0.000197635 -0.000352829 7 1 0.000219732 0.000060465 0.000226152 8 1 -0.000000290 -0.000033535 -0.000036036 9 1 0.000089345 0.000007411 0.000044617 10 6 0.001599193 0.000782627 0.001253833 11 6 0.001240146 0.000659793 0.001480602 12 1 -0.000013420 0.000006346 -0.000012012 13 1 -0.000045506 -0.000029910 -0.000063221 14 1 0.000085671 0.000058001 0.000061048 15 8 -0.003032544 -0.000393779 -0.000892625 16 8 -0.000438545 -0.000781944 -0.000406143 17 16 -0.002224214 -0.000936911 -0.002681770 18 1 0.000099308 0.000056406 0.000026898 19 1 0.000123094 0.000076456 0.000177457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032544 RMS 0.000794439 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007263722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39221 # 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 2.829577 0.150584 -0.759273 2 6 0 2.020204 1.187918 -0.466980 3 6 0 0.846780 1.040302 0.405599 4 6 0 0.555086 -0.313022 0.934603 5 6 0 1.475724 -1.395076 0.555988 6 6 0 2.551374 -1.175884 -0.226883 7 1 0 0.216746 3.075465 0.208494 8 1 0 3.702215 0.261973 -1.399968 9 1 0 2.205589 2.185523 -0.866739 10 6 0 0.055498 2.102861 0.653727 11 6 0 -0.529751 -0.581042 1.695664 12 1 0 1.248885 -2.387148 0.946428 13 1 0 3.240211 -1.977002 -0.493683 14 1 0 -1.168065 0.179242 2.124614 15 8 0 -1.892735 1.111724 -0.492857 16 8 0 -1.798374 -1.413356 -1.155410 17 16 0 -2.081505 -0.288772 -0.345605 18 1 0 -0.810753 2.079858 1.302187 19 1 0 -0.761355 -1.574782 2.052616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347805 0.000000 3 C 2.465767 1.469731 0.000000 4 C 2.873578 2.522662 1.482031 0.000000 5 C 2.439651 2.831039 2.519773 1.470294 0.000000 6 C 1.456144 2.434614 2.866558 2.465511 1.348316 7 H 4.039602 2.696584 2.139552 3.481889 4.657415 8 H 1.088299 2.134713 3.466897 3.960462 3.395415 9 H 2.131170 1.090593 2.185575 3.494527 3.921422 10 C 3.674706 2.439913 1.347860 2.482935 3.776527 11 C 4.224580 3.782661 2.487542 1.352007 2.446108 12 H 3.442106 3.920938 3.493079 2.187121 1.090003 13 H 2.183067 3.392027 3.954914 3.466804 2.133978 14 H 4.929378 4.230703 2.784967 2.151209 3.453793 15 O 4.826489 3.913767 2.883968 3.171652 4.327891 16 O 4.901097 4.671413 3.931161 3.334316 3.694445 17 S 4.948017 4.361119 3.302362 2.931063 3.832839 18 H 4.606920 3.455405 2.152199 2.779660 4.226104 19 H 4.876310 4.660251 3.483881 2.138927 2.697538 6 7 8 9 10 6 C 0.000000 7 H 4.869704 0.000000 8 H 2.183575 4.759347 0.000000 9 H 3.439192 2.429736 2.494849 0.000000 10 C 4.213673 1.081754 4.572207 2.634680 0.000000 11 C 3.680130 4.017335 5.310664 4.658528 2.937939 12 H 2.130798 5.608030 4.306072 5.011206 4.655108 13 H 1.089710 5.929740 2.459230 4.305372 5.301342 14 H 4.604360 3.738626 6.012417 4.935068 2.713103 15 O 5.005397 2.966156 5.731352 4.253127 2.468323 16 O 4.454083 5.105923 5.755260 5.391380 4.367333 17 S 4.718541 4.111821 5.904779 4.977237 3.359368 18 H 4.923597 1.800875 5.565359 3.716681 1.082322 19 H 4.040967 5.097280 5.934431 5.609392 4.018606 11 12 13 14 15 11 C 0.000000 12 H 2.643278 0.000000 13 H 4.577615 2.491490 0.000000 14 H 1.081422 3.717005 5.562173 0.000000 15 O 3.084285 4.917665 5.990607 2.871555 0.000000 16 O 3.229671 3.827764 5.113014 3.700299 2.612262 17 S 2.580725 4.142949 5.585043 2.674956 1.420813 18 H 2.704473 4.931817 6.007792 2.101523 2.308712 19 H 1.081005 2.434062 4.760037 1.801997 3.869983 16 17 18 19 16 O 0.000000 17 S 1.414438 0.000000 18 H 4.383802 3.152846 0.000000 19 H 3.375336 3.024579 3.731216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5714365 0.7715022 0.6632083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0428247362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947405085435E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.000206276 -0.000165919 -0.000140341 2 6 0.000748765 0.000094611 0.000364508 3 6 0.000813482 0.000338433 0.000512993 4 6 0.000544553 0.000326841 0.000447401 5 6 0.000061912 0.000066314 -0.000016406 6 6 -0.000123176 -0.000189822 -0.000350856 7 1 0.000191693 0.000051986 0.000191366 8 1 0.000001971 -0.000031378 -0.000031262 9 1 0.000090446 0.000007381 0.000048704 10 6 0.001444321 0.000690217 0.001096805 11 6 0.001109844 0.000647157 0.001294065 12 1 -0.000013958 0.000007547 -0.000011065 13 1 -0.000047692 -0.000028579 -0.000062910 14 1 0.000081562 0.000059430 0.000059516 15 8 -0.002817674 -0.000385607 -0.000774827 16 8 -0.000409397 -0.000700346 -0.000412782 17 16 -0.002083555 -0.000914154 -0.002400698 18 1 0.000093635 0.000052664 0.000031899 19 1 0.000106991 0.000073223 0.000153889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817674 RMS 0.000729438 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006589444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65803 # 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 2.831475 0.149202 -0.760447 2 6 0 2.026865 1.188796 -0.463774 3 6 0 0.853646 1.043534 0.410054 4 6 0 0.559547 -0.310250 0.938617 5 6 0 1.476346 -1.394548 0.555761 6 6 0 2.550191 -1.177622 -0.229904 7 1 0 0.235868 3.083355 0.225644 8 1 0 3.702877 0.258698 -1.403195 9 1 0 2.215112 2.186671 -0.861508 10 6 0 0.067964 2.108380 0.662918 11 6 0 -0.520182 -0.575391 1.706463 12 1 0 1.247415 -2.386508 0.945312 13 1 0 3.235540 -1.980440 -0.500439 14 1 0 -1.160781 0.186034 2.129561 15 8 0 -1.910790 1.109150 -0.497633 16 8 0 -1.800997 -1.417757 -1.158184 17 16 0 -2.088207 -0.291753 -0.353121 18 1 0 -0.802790 2.084150 1.305130 19 1 0 -0.751445 -1.567672 2.067312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347652 0.000000 3 C 2.466113 1.470075 0.000000 4 C 2.873948 2.523264 1.482769 0.000000 5 C 2.439661 2.831288 2.520562 1.470647 0.000000 6 C 1.456386 2.434851 2.867289 2.465855 1.348136 7 H 4.039654 2.696725 2.139282 3.482766 4.658260 8 H 1.088327 2.134621 3.467270 3.960847 3.395316 9 H 2.131055 1.090589 2.185686 3.495134 3.921678 10 C 3.674417 2.439747 1.347268 2.483432 3.776974 11 C 4.224250 3.782821 2.487769 1.351185 2.445661 12 H 3.442192 3.921207 3.493815 2.187248 1.090020 13 H 2.183174 3.392093 3.955608 3.467182 2.133914 14 H 4.928652 4.229894 2.783868 2.150389 3.453915 15 O 4.845581 3.938606 2.910379 3.190623 4.341755 16 O 4.906461 4.682825 3.945181 3.345940 3.698530 17 S 4.956171 4.374710 3.319628 2.946105 3.840348 18 H 4.606356 3.455088 2.151237 2.779109 4.225797 19 H 4.876597 4.660850 3.484425 2.138636 2.697742 6 7 8 9 10 6 C 0.000000 7 H 4.870271 0.000000 8 H 2.183646 4.759407 0.000000 9 H 3.439429 2.429681 2.494785 0.000000 10 C 4.213833 1.081655 4.571951 2.634435 0.000000 11 C 3.679591 4.018813 5.310358 4.658894 2.938967 12 H 2.130672 5.608971 4.306030 5.011487 4.655628 13 H 1.089683 5.930198 2.459088 4.305399 5.301451 14 H 4.604123 3.737646 6.011723 4.934136 2.712244 15 O 5.020096 3.004789 5.749484 4.279781 2.502160 16 O 4.455582 5.130674 5.758746 5.404540 4.386692 17 S 4.723843 4.138557 5.911202 4.991954 3.382610 18 H 4.923207 1.800698 5.564920 3.716526 1.082237 19 H 4.041057 5.098881 5.934731 5.610129 4.019591 11 12 13 14 15 11 C 0.000000 12 H 2.642706 0.000000 13 H 4.577119 2.491530 0.000000 14 H 1.081271 3.717503 5.562206 0.000000 15 O 3.103145 4.927066 6.002523 2.883887 0.000000 16 O 3.249041 3.828314 5.110375 3.713662 2.614124 17 S 2.604043 4.147325 5.587097 2.692974 1.419468 18 H 2.704458 4.931490 6.007419 2.100164 2.329859 19 H 1.080887 2.434095 4.760227 1.801920 3.884380 16 17 18 19 16 O 0.000000 17 S 1.413684 0.000000 18 H 4.396326 3.169702 0.000000 19 H 3.395270 3.045227 3.730867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5640331 0.7671750 0.6602372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6375019685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982457225388E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210220 -0.000153309 -0.000113937 2 6 0.000739051 0.000091235 0.000370177 3 6 0.000783517 0.000317367 0.000483249 4 6 0.000522651 0.000318679 0.000417342 5 6 0.000052347 0.000071424 -0.000017698 6 6 -0.000128879 -0.000179427 -0.000340998 7 1 0.000167242 0.000045156 0.000160185 8 1 0.000004284 -0.000029056 -0.000026196 9 1 0.000090228 0.000006830 0.000051321 10 6 0.001301169 0.000611615 0.000948301 11 6 0.000985084 0.000622375 0.001120543 12 1 -0.000014589 0.000008393 -0.000010655 13 1 -0.000048751 -0.000026575 -0.000061105 14 1 0.000076636 0.000059152 0.000056915 15 8 -0.002602678 -0.000379316 -0.000668085 16 8 -0.000377999 -0.000616703 -0.000416515 17 16 -0.001938895 -0.000885948 -0.002118245 18 1 0.000087606 0.000049377 0.000033767 19 1 0.000091755 0.000068732 0.000131633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602678 RMS 0.000665488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006086346 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92385 # 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 2.833620 0.147775 -0.761478 2 6 0 2.034022 1.189747 -0.460209 3 6 0 0.860901 1.046839 0.414637 4 6 0 0.564239 -0.307273 0.942686 5 6 0 1.476901 -1.393928 0.555500 6 6 0 2.548876 -1.179408 -0.233110 7 1 0 0.254268 3.090764 0.241465 8 1 0 3.703871 0.255357 -1.406147 9 1 0 2.225491 2.187950 -0.855563 10 6 0 0.080287 2.113792 0.671620 11 6 0 -0.510891 -0.569454 1.716722 12 1 0 1.245721 -2.385757 0.944096 13 1 0 3.230431 -1.984070 -0.507622 14 1 0 -1.153150 0.193200 2.134724 15 8 0 -1.929088 1.106418 -0.502150 16 8 0 -1.803650 -1.421990 -1.161246 17 16 0 -2.095051 -0.294948 -0.360369 18 1 0 -0.794373 2.088675 1.308353 19 1 0 -0.742128 -1.560336 2.081087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347526 0.000000 3 C 2.466411 1.470371 0.000000 4 C 2.874253 2.523776 1.483395 0.000000 5 C 2.439665 2.831506 2.521238 1.470947 0.000000 6 C 1.456594 2.435066 2.867928 2.466152 1.347982 7 H 4.039819 2.696986 2.139070 3.483453 4.658961 8 H 1.088352 2.134545 3.467590 3.961169 3.395231 9 H 2.130959 1.090584 2.185783 3.495653 3.921905 10 C 3.674212 2.439667 1.346769 2.483795 3.777316 11 C 4.223937 3.782909 2.487899 1.350472 2.445304 12 H 3.442265 3.921444 3.494442 2.187354 1.090034 13 H 2.183269 3.392161 3.956216 3.467510 2.133861 14 H 4.927918 4.229048 2.782768 2.149616 3.453996 15 O 4.865144 3.964207 2.937360 3.209789 4.355584 16 O 4.912051 4.694715 3.959590 3.357978 3.702705 17 S 4.964745 4.389024 3.337466 2.961406 3.847781 18 H 4.605825 3.454808 2.150368 2.778508 4.225400 19 H 4.876863 4.661347 3.484841 2.138392 2.697999 6 7 8 9 10 6 C 0.000000 7 H 4.870813 0.000000 8 H 2.183707 4.759614 0.000000 9 H 3.439640 2.429869 2.494728 0.000000 10 C 4.213981 1.081562 4.571789 2.634328 0.000000 11 C 3.679140 4.019832 5.310070 4.659154 2.939650 12 H 2.130565 5.609720 4.305999 5.011738 4.656009 13 H 1.089658 5.930651 2.458968 4.305429 5.301555 14 H 4.603878 3.736460 6.011014 4.933159 2.711220 15 O 5.034833 3.042636 5.768166 4.307567 2.535770 16 O 4.456991 5.154374 5.762487 5.418402 4.405720 17 S 4.729115 4.164679 5.918107 5.007702 3.405749 18 H 4.922783 1.800578 5.564510 3.716445 1.082169 19 H 4.041204 5.099975 5.935019 5.610733 4.020222 11 12 13 14 15 11 C 0.000000 12 H 2.642271 0.000000 13 H 4.576717 2.491568 0.000000 14 H 1.081140 3.717956 5.562219 0.000000 15 O 3.121413 4.936225 6.014298 2.896403 0.000000 16 O 3.268141 3.828835 5.107360 3.727654 2.615910 17 S 2.626637 4.151370 5.588880 2.711264 1.418263 18 H 2.704215 4.931046 6.007001 2.098675 2.351665 19 H 1.080777 2.434259 4.760483 1.801861 3.897892 16 17 18 19 16 O 0.000000 17 S 1.412991 0.000000 18 H 4.409346 3.187170 0.000000 19 H 3.414483 3.064689 3.730299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5569547 0.7628158 0.6571971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2352200322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101433667907E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.33D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213608 -0.000139840 -0.000086233 2 6 0.000722046 0.000086468 0.000368519 3 6 0.000746435 0.000296277 0.000448680 4 6 0.000493682 0.000306564 0.000381907 5 6 0.000040659 0.000073909 -0.000022584 6 6 -0.000129919 -0.000167094 -0.000324580 7 1 0.000146416 0.000039606 0.000133197 8 1 0.000006630 -0.000026691 -0.000021030 9 1 0.000088855 0.000005823 0.000052578 10 6 0.001171867 0.000545473 0.000812474 11 6 0.000869341 0.000589868 0.000963351 12 1 -0.000015374 0.000008951 -0.000010820 13 1 -0.000048727 -0.000024097 -0.000058054 14 1 0.000071324 0.000057633 0.000053635 15 8 -0.002394704 -0.000373657 -0.000572401 16 8 -0.000346145 -0.000535599 -0.000416867 17 16 -0.001795460 -0.000853726 -0.001846570 18 1 0.000081546 0.000046527 0.000033389 19 1 0.000077918 0.000063605 0.000111410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394704 RMS 0.000604593 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005752933 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.18967 # 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 2.836039 0.146317 -0.762319 2 6 0 2.041662 1.190763 -0.456311 3 6 0 0.868503 1.050217 0.419298 4 6 0 0.569103 -0.304109 0.946747 5 6 0 1.477356 -1.393226 0.555158 6 6 0 2.547454 -1.181227 -0.236453 7 1 0 0.272093 3.097788 0.256013 8 1 0 3.705259 0.251967 -1.408737 9 1 0 2.236697 2.189335 -0.848963 10 6 0 0.092513 2.119149 0.679815 11 6 0 -0.501889 -0.563280 1.726431 12 1 0 1.243746 -2.384913 0.942699 13 1 0 3.224952 -1.987852 -0.515124 14 1 0 -1.145230 0.200687 2.140056 15 8 0 -1.947622 1.103502 -0.506406 16 8 0 -1.806321 -1.426020 -1.164607 17 16 0 -2.102027 -0.298360 -0.367299 18 1 0 -0.785562 2.093469 1.311716 19 1 0 -0.733420 -1.552833 2.093905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347421 0.000000 3 C 2.466668 1.470628 0.000000 4 C 2.874506 2.524211 1.483928 0.000000 5 C 2.439664 2.831697 2.521820 1.471204 0.000000 6 C 1.456774 2.435262 2.868489 2.466408 1.347851 7 H 4.040049 2.697318 2.138905 3.483997 4.659545 8 H 1.088375 2.134481 3.467867 3.961438 3.395158 9 H 2.130877 1.090578 2.185870 3.496098 3.922104 10 C 3.674065 2.439645 1.346345 2.484063 3.777580 11 C 4.223644 3.782946 2.487960 1.349852 2.445016 12 H 3.442326 3.921652 3.494979 2.187442 1.090048 13 H 2.183354 3.392230 3.956749 3.467793 2.133817 14 H 4.927194 4.228197 2.781695 2.148894 3.454043 15 O 4.885193 3.990553 2.964848 3.229076 4.369330 16 O 4.917885 4.707039 3.974316 3.370333 3.706913 17 S 4.973759 4.404040 3.355807 2.976859 3.855081 18 H 4.605325 3.454562 2.149585 2.777895 4.224952 19 H 4.877107 4.661760 3.485160 2.138189 2.698286 6 7 8 9 10 6 C 0.000000 7 H 4.871320 0.000000 8 H 2.183760 4.759907 0.000000 9 H 3.439829 2.430211 2.494678 0.000000 10 C 4.214115 1.081477 4.571691 2.634315 0.000000 11 C 3.678759 4.020522 5.309802 4.659334 2.940092 12 H 2.130472 5.610317 4.305976 5.011960 4.656288 13 H 1.089635 5.931084 2.458867 4.305460 5.301652 14 H 4.603628 3.735186 6.010308 4.932178 2.710130 15 O 5.049611 3.079870 5.787433 4.336462 2.569204 16 O 4.458335 5.177143 5.766520 5.432901 4.424442 17 S 4.734369 4.190321 5.925540 5.024455 3.428820 18 H 4.922343 1.800500 5.564124 3.716419 1.082116 19 H 4.041386 5.100704 5.935291 5.611229 4.020605 11 12 13 14 15 11 C 0.000000 12 H 2.641936 0.000000 13 H 4.576387 2.491602 0.000000 14 H 1.081026 3.718360 5.562209 0.000000 15 O 3.139087 4.945076 6.025950 2.909067 0.000000 16 O 3.286939 3.829246 5.104037 3.742194 2.617571 17 S 2.648459 4.154997 5.590433 2.729714 1.417183 18 H 2.703844 4.930535 6.006559 2.097172 2.374023 19 H 1.080676 2.434506 4.760776 1.801818 3.910502 16 17 18 19 16 O 0.000000 17 S 1.412360 0.000000 18 H 4.422774 3.205155 0.000000 19 H 3.432944 3.082907 3.729619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5502176 0.7584344 0.6540892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8364936167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104325534439E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216869 -0.000126271 -0.000058157 2 6 0.000699280 0.000080644 0.000360700 3 6 0.000704589 0.000275603 0.000410921 4 6 0.000459708 0.000291706 0.000342878 5 6 0.000027372 0.000074283 -0.000030474 6 6 -0.000126660 -0.000153470 -0.000303223 7 1 0.000128892 0.000035006 0.000110421 8 1 0.000009003 -0.000024372 -0.000015897 9 1 0.000086515 0.000004465 0.000052656 10 6 0.001056621 0.000489707 0.000691375 11 6 0.000764334 0.000553341 0.000823561 12 1 -0.000016314 0.000009294 -0.000011509 13 1 -0.000047718 -0.000021345 -0.000054055 14 1 0.000065951 0.000055288 0.000049963 15 8 -0.002198089 -0.000367696 -0.000486920 16 8 -0.000315191 -0.000460107 -0.000413432 17 16 -0.001656513 -0.000818411 -0.001593884 18 1 0.000075659 0.000044000 0.000031558 19 1 0.000065693 0.000058336 0.000093518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198089 RMS 0.000547905 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005580806 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.45549 # 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 2.838766 0.144842 -0.762923 2 6 0 2.049769 1.191830 -0.452112 3 6 0 0.876407 1.053666 0.423981 4 6 0 0.574081 -0.300780 0.950734 5 6 0 1.477676 -1.392453 0.554686 6 6 0 2.545956 -1.183063 -0.239876 7 1 0 0.289485 3.104512 0.269375 8 1 0 3.707106 0.248545 -1.410872 9 1 0 2.248689 2.190796 -0.841780 10 6 0 0.104679 2.124491 0.687499 11 6 0 -0.493181 -0.556906 1.735586 12 1 0 1.241429 -2.383996 0.941030 13 1 0 3.219181 -1.991746 -0.522823 14 1 0 -1.137070 0.208453 2.145513 15 8 0 -1.966386 1.100389 -0.510389 16 8 0 -1.809003 -1.429827 -1.168266 17 16 0 -2.109123 -0.301988 -0.373876 18 1 0 -0.776408 2.098555 1.315108 19 1 0 -0.725320 -1.545207 2.105761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347332 0.000000 3 C 2.466891 1.470852 0.000000 4 C 2.874716 2.524582 1.484383 0.000000 5 C 2.439659 2.831864 2.522322 1.471424 0.000000 6 C 1.456931 2.435439 2.868982 2.466630 1.347737 7 H 4.040312 2.697683 2.138773 3.484432 4.660032 8 H 1.088397 2.134426 3.468107 3.961664 3.395093 9 H 2.130807 1.090571 2.185949 3.496480 3.922277 10 C 3.673957 2.439660 1.345983 2.484265 3.777784 11 C 4.223371 3.782947 2.487975 1.349311 2.444778 12 H 3.442377 3.921835 3.495439 2.187517 1.090060 13 H 2.183431 3.392297 3.957216 3.468038 2.133780 14 H 4.926490 4.227366 2.780673 2.148221 3.454060 15 O 4.905744 4.017619 2.992775 3.248404 4.382946 16 O 4.923986 4.719754 3.989287 3.382898 3.711094 17 S 4.983234 4.419728 3.374576 2.992353 3.862185 18 H 4.604855 3.454344 2.148883 2.777301 4.224485 19 H 4.877326 4.662103 3.485406 2.138020 2.698584 6 7 8 9 10 6 C 0.000000 7 H 4.871787 0.000000 8 H 2.183805 4.760243 0.000000 9 H 3.439998 2.430642 2.494632 0.000000 10 C 4.214234 1.081399 4.571631 2.634363 0.000000 11 C 3.678434 4.020985 5.309554 4.659456 2.940376 12 H 2.130392 5.610797 4.305959 5.012156 4.656493 13 H 1.089614 5.931488 2.458781 4.305491 5.301736 14 H 4.603377 3.733913 6.009619 4.931223 2.709049 15 O 5.064442 3.116648 5.807325 4.366425 2.602505 16 O 4.459649 5.199105 5.770897 5.447970 4.442884 17 S 4.739622 4.215606 5.933547 5.042166 3.451845 18 H 4.921900 1.800454 5.563758 3.716434 1.082072 19 H 4.041584 5.101180 5.935541 5.611635 4.020827 11 12 13 14 15 11 C 0.000000 12 H 2.641675 0.000000 13 H 4.576113 2.491632 0.000000 14 H 1.080929 3.718713 5.562177 0.000000 15 O 3.156163 4.953547 6.037513 2.921837 0.000000 16 O 3.305410 3.829452 5.100488 3.757205 2.619077 17 S 2.669472 4.158116 5.591806 2.748228 1.416217 18 H 2.703422 4.929996 6.006104 2.095742 2.396836 19 H 1.080582 2.434802 4.761086 1.801789 3.922202 16 17 18 19 16 O 0.000000 17 S 1.411790 0.000000 18 H 4.436539 3.223570 0.000000 19 H 3.450642 3.099855 3.728907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5438383 0.7540399 0.6509153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4418537000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106945521532E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220169 -0.000113213 -0.000030563 2 6 0.000672182 0.000074166 0.000348037 3 6 0.000660039 0.000255623 0.000371616 4 6 0.000422808 0.000275091 0.000302100 5 6 0.000013114 0.000073047 -0.000040469 6 6 -0.000119744 -0.000139165 -0.000278634 7 1 0.000114179 0.000031098 0.000091537 8 1 0.000011349 -0.000022173 -0.000010936 9 1 0.000083399 0.000002891 0.000051761 10 6 0.000954497 0.000442200 0.000585410 11 6 0.000670506 0.000515538 0.000700814 12 1 -0.000017358 0.000009507 -0.000012619 13 1 -0.000045884 -0.000018501 -0.000049462 14 1 0.000060742 0.000052450 0.000046096 15 8 -0.002015075 -0.000360907 -0.000410527 16 8 -0.000286088 -0.000391872 -0.000406020 17 16 -0.001524016 -0.000780712 -0.001365045 18 1 0.000070075 0.000041679 0.000028900 19 1 0.000055104 0.000053254 0.000078003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015075 RMS 0.000495967 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005559955 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.72131 # 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 2.841833 0.143361 -0.763241 2 6 0 2.058318 1.192936 -0.447649 3 6 0 0.884567 1.057178 0.428631 4 6 0 0.579115 -0.297307 0.954579 5 6 0 1.477829 -1.391620 0.554034 6 6 0 2.544419 -1.184901 -0.243324 7 1 0 0.306563 3.111006 0.281650 8 1 0 3.709480 0.245108 -1.412463 9 1 0 2.261415 2.192306 -0.834095 10 6 0 0.116817 2.129846 0.694674 11 6 0 -0.484769 -0.550362 1.744185 12 1 0 1.238707 -2.383023 0.938997 13 1 0 3.213202 -1.995713 -0.530602 14 1 0 -1.128710 0.216467 2.151053 15 8 0 -1.985372 1.097070 -0.514081 16 8 0 -1.811689 -1.433398 -1.172212 17 16 0 -2.116325 -0.305827 -0.380074 18 1 0 -0.766953 2.103944 1.318441 19 1 0 -0.717815 -1.537489 2.116666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347257 0.000000 3 C 2.467085 1.471050 0.000000 4 C 2.874889 2.524898 1.484774 0.000000 5 C 2.439649 2.832008 2.522756 1.471613 0.000000 6 C 1.457068 2.435601 2.869416 2.466823 1.347638 7 H 4.040582 2.698058 2.138668 3.484784 4.660440 8 H 1.088418 2.134380 3.468316 3.961854 3.395034 9 H 2.130746 1.090563 2.186024 3.496807 3.922427 10 C 3.673874 2.439699 1.345673 2.484420 3.777944 11 C 4.223117 3.782925 2.487961 1.348838 2.444579 12 H 3.442419 3.921994 3.495837 2.187582 1.090072 13 H 2.183501 3.392363 3.957627 3.468250 2.133749 14 H 4.925816 4.226570 2.779715 2.147599 3.454050 15 O 4.926820 4.045372 3.021067 3.267697 4.396386 16 O 4.930384 4.732819 4.004430 3.395568 3.715185 17 S 4.993187 4.436046 3.393691 3.007784 3.869037 18 H 4.604413 3.454152 2.148255 2.776743 4.224018 19 H 4.877521 4.662387 3.485598 2.137879 2.698879 6 7 8 9 10 6 C 0.000000 7 H 4.872208 0.000000 8 H 2.183845 4.760591 0.000000 9 H 3.440149 2.431119 2.494590 0.000000 10 C 4.214337 1.081327 4.571596 2.634451 0.000000 11 C 3.678153 4.021298 5.309324 4.659536 2.940560 12 H 2.130321 5.611182 4.305945 5.012327 4.656643 13 H 1.089595 5.931854 2.458710 4.305521 5.301805 14 H 4.603124 3.732698 6.008955 4.930313 2.708024 15 O 5.079341 3.153108 5.827887 4.397402 2.635700 16 O 4.460970 5.220375 5.775673 5.463536 4.461066 17 S 4.744892 4.240638 5.942167 5.060771 3.474839 18 H 4.921462 1.800430 5.563412 3.716481 1.082038 19 H 4.041787 5.101485 5.935769 5.611967 4.020948 11 12 13 14 15 11 C 0.000000 12 H 2.641466 0.000000 13 H 4.575881 2.491659 0.000000 14 H 1.080846 3.719018 5.562123 0.000000 15 O 3.172634 4.961570 6.049029 2.934667 0.000000 16 O 3.323528 3.829348 5.096801 3.772613 2.620415 17 S 2.689655 4.160641 5.593052 2.766727 1.415354 18 H 2.703003 4.929454 6.005646 2.094439 2.420016 19 H 1.080497 2.435120 4.761396 1.801772 3.932993 16 17 18 19 16 O 0.000000 17 S 1.411277 0.000000 18 H 4.450575 3.242337 0.000000 19 H 3.467580 3.115531 3.728218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378328 0.7496411 0.6476778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0518452762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109318574439E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223384 -0.000101112 -0.000004291 2 6 0.000642045 0.000067442 0.000331966 3 6 0.000614513 0.000236501 0.000332222 4 6 0.000384807 0.000257572 0.000261289 5 6 -0.000001332 0.000070673 -0.000051521 6 6 -0.000110044 -0.000124721 -0.000252453 7 1 0.000101773 0.000027697 0.000076047 8 1 0.000013603 -0.000020144 -0.000006254 9 1 0.000079709 0.000001227 0.000050144 10 6 0.000864044 0.000401084 0.000493847 11 6 0.000587533 0.000478247 0.000593954 12 1 -0.000018424 0.000009669 -0.000014010 13 1 -0.000043406 -0.000015710 -0.000044591 14 1 0.000055830 0.000049346 0.000042168 15 8 -0.001846401 -0.000353057 -0.000342163 16 8 -0.000259382 -0.000331596 -0.000394804 17 16 -0.001399126 -0.000741124 -0.001162113 18 1 0.000064833 0.000039461 0.000025841 19 1 0.000046042 0.000048546 0.000064720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846401 RMS 0.000448892 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669865 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.98712 # 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 2.845272 0.141885 -0.763231 2 6 0 2.067284 1.194069 -0.442959 3 6 0 0.892941 1.060746 0.433196 4 6 0 0.584153 -0.293710 0.958221 5 6 0 1.477786 -1.390737 0.553157 6 6 0 2.542879 -1.186724 -0.246748 7 1 0 0.323425 3.117325 0.292939 8 1 0 3.712439 0.241672 -1.413430 9 1 0 2.274815 2.193834 -0.825987 10 6 0 0.128946 2.135233 0.701351 11 6 0 -0.476655 -0.543672 1.752229 12 1 0 1.235526 -2.382012 0.936515 13 1 0 3.207097 -1.999718 -0.538351 14 1 0 -1.120185 0.224705 2.156634 15 8 0 -2.004569 1.093545 -0.517457 16 8 0 -1.814377 -1.436731 -1.176425 17 16 0 -2.123616 -0.309866 -0.385882 18 1 0 -0.757237 2.109630 1.321649 19 1 0 -0.710892 -1.529698 2.126647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347193 0.000000 3 C 2.467253 1.471226 0.000000 4 C 2.875030 2.525168 1.485110 0.000000 5 C 2.439637 2.832133 2.523133 1.471776 0.000000 6 C 1.457188 2.435747 2.869798 2.466989 1.347552 7 H 4.040847 2.698427 2.138583 3.485073 4.660781 8 H 1.088437 2.134340 3.468498 3.962012 3.394982 9 H 2.130693 1.090555 2.186094 3.497086 3.922556 10 C 3.673807 2.439752 1.345406 2.484544 3.778067 11 C 4.222881 3.782885 2.487930 1.348422 2.444408 12 H 3.442452 3.922133 3.496180 2.187639 1.090082 13 H 2.183564 3.392425 3.957987 3.468433 2.133722 14 H 4.925172 4.225815 2.778827 2.147025 3.454018 15 O 4.948436 4.073775 3.049652 3.286881 4.409611 16 O 4.937113 4.746195 4.019681 3.408248 3.719127 17 S 5.003631 4.452946 3.413075 3.023059 3.875587 18 H 4.603999 3.453985 2.147695 2.776229 4.223561 19 H 4.877692 4.662622 3.485750 2.137761 2.699164 6 7 8 9 10 6 C 0.000000 7 H 4.872584 0.000000 8 H 2.183880 4.760934 0.000000 9 H 3.440283 2.431616 2.494552 0.000000 10 C 4.214423 1.081261 4.571575 2.634568 0.000000 11 C 3.677909 4.021510 5.309112 4.659584 2.940685 12 H 2.130258 5.611490 4.305933 5.012475 4.656750 13 H 1.089577 5.932178 2.458650 4.305550 5.301858 14 H 4.602871 3.731570 6.008320 4.929455 2.707082 15 O 5.094330 3.189354 5.849157 4.429329 2.668800 16 O 4.462341 5.241054 5.780908 5.479534 4.479003 17 S 4.750202 4.265494 5.951436 5.080197 3.497802 18 H 4.921035 1.800422 5.563086 3.716553 1.082010 19 H 4.041987 5.101677 5.935971 5.612235 4.021009 11 12 13 14 15 11 C 0.000000 12 H 2.641297 0.000000 13 H 4.575682 2.491681 0.000000 14 H 1.080776 3.719280 5.562048 0.000000 15 O 3.188491 4.969079 6.060543 2.947504 0.000000 16 O 3.341267 3.828836 5.093064 3.788345 2.621585 17 S 2.708997 4.162495 5.594225 2.785144 1.414584 18 H 2.702616 4.928923 6.005188 2.093293 2.443477 19 H 1.080418 2.435445 4.761698 1.801763 3.942878 16 17 18 19 16 O 0.000000 17 S 1.410820 0.000000 18 H 4.464818 3.261382 0.000000 19 H 3.483764 3.129949 3.727583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5322156 0.7452460 0.6443801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6670158657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111468945189E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226208 -0.000090253 0.000019935 2 6 0.000610054 0.000060815 0.000313869 3 6 0.000569366 0.000218365 0.000293995 4 6 0.000347213 0.000239790 0.000221911 5 6 -0.000015186 0.000067582 -0.000062623 6 6 -0.000098519 -0.000110592 -0.000226092 7 1 0.000091208 0.000024675 0.000063395 8 1 0.000015677 -0.000018317 -0.000001943 9 1 0.000075641 -0.000000419 0.000048050 10 6 0.000783618 0.000364888 0.000415253 11 6 0.000514626 0.000442460 0.000501428 12 1 -0.000019401 0.000009856 -0.000015520 13 1 -0.000040488 -0.000013072 -0.000039720 14 1 0.000051278 0.000046122 0.000038270 15 8 -0.001691771 -0.000344128 -0.000280963 16 8 -0.000235322 -0.000279157 -0.000380186 17 16 -0.001282476 -0.000700182 -0.000985125 18 1 0.000059923 0.000037279 0.000022627 19 1 0.000038351 0.000044285 0.000053440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691771 RMS 0.000406517 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889079 at pt 71 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.25294 # 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 2.849107 0.140423 -0.762858 2 6 0 2.076640 1.195216 -0.438074 3 6 0 0.901486 1.064359 0.437630 4 6 0 0.589150 -0.290007 0.961608 5 6 0 1.477525 -1.389810 0.552019 6 6 0 2.541372 -1.188520 -0.250105 7 1 0 0.340139 3.123507 0.303337 8 1 0 3.716036 0.238248 -1.413704 9 1 0 2.288833 2.195358 -0.817524 10 6 0 0.141074 2.140658 0.707538 11 6 0 -0.468839 -0.536854 1.759720 12 1 0 1.231845 -2.380974 0.933515 13 1 0 3.200945 -2.003727 -0.545978 14 1 0 -1.111530 0.233145 2.162213 15 8 0 -2.023963 1.089817 -0.520491 16 8 0 -1.817067 -1.439827 -1.180880 17 16 0 -2.130983 -0.314091 -0.391299 18 1 0 -0.747303 2.115598 1.324670 19 1 0 -0.704530 -1.521847 2.135733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347138 0.000000 3 C 2.467399 1.471383 0.000000 4 C 2.875146 2.525397 1.485401 0.000000 5 C 2.439622 2.832241 2.523461 1.471917 0.000000 6 C 1.457295 2.435879 2.870134 2.467133 1.347475 7 H 4.041099 2.698783 2.138512 3.485313 4.661064 8 H 1.088456 2.134306 3.468658 3.962143 3.394933 9 H 2.130646 1.090546 2.186161 3.497324 3.922665 10 C 3.673751 2.439816 1.345175 2.484645 3.778160 11 C 4.222661 3.782833 2.487889 1.348056 2.444260 12 H 3.442479 3.922254 3.496478 2.187690 1.090093 13 H 2.183623 3.392484 3.958302 3.468592 2.133699 14 H 4.924559 4.225104 2.778010 2.146498 3.453971 15 O 4.970604 4.102786 3.078458 3.305888 4.422585 16 O 4.944200 4.759850 4.034980 3.420851 3.722873 17 S 5.014573 4.470380 3.432655 3.038102 3.881798 18 H 4.603614 3.453842 2.147196 2.775763 4.223120 19 H 4.877839 4.662813 3.485872 2.137664 2.699435 6 7 8 9 10 6 C 0.000000 7 H 4.872915 0.000000 8 H 2.183911 4.761263 0.000000 9 H 3.440403 2.432118 2.494518 0.000000 10 C 4.214491 1.081201 4.571563 2.634706 0.000000 11 C 3.677694 4.021658 5.308915 4.659605 2.940774 12 H 2.130202 5.611735 4.305922 5.012601 4.656823 13 H 1.089560 5.932460 2.458601 4.305578 5.301891 14 H 4.602619 3.730544 6.007712 4.928649 2.706234 15 O 5.109424 3.225456 5.871166 4.462137 2.701798 16 O 4.463798 5.261222 5.786655 5.495909 4.496701 17 S 4.755572 4.290227 5.961378 5.100371 3.520722 18 H 4.920620 1.800426 5.562782 3.716649 1.081987 19 H 4.042179 5.101796 5.936147 5.612447 4.021036 11 12 13 14 15 11 C 0.000000 12 H 2.641158 0.000000 13 H 4.575508 2.491701 0.000000 14 H 1.080718 3.719505 5.561955 0.000000 15 O 3.203722 4.976024 6.072095 2.960292 0.000000 16 O 3.358602 3.827831 5.089355 3.804326 2.622598 17 S 2.727495 4.163622 5.595379 2.803423 1.413896 18 H 2.702279 4.928407 6.004735 2.092312 2.467125 19 H 1.080346 2.435770 4.761988 1.801762 3.951863 16 17 18 19 16 O 0.000000 17 S 1.410413 0.000000 18 H 4.479200 3.280627 0.000000 19 H 3.499199 3.143141 3.727018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269995 0.7408618 0.6410259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2878992158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000516 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113419325456E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.13D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228246 -0.000080749 0.000041542 2 6 0.000577235 0.000054529 0.000294990 3 6 0.000525608 0.000201247 0.000257889 4 6 0.000311185 0.000222233 0.000185075 5 6 -0.000027748 0.000064133 -0.000072945 6 6 -0.000086090 -0.000097113 -0.000200642 7 1 0.000082090 0.000021944 0.000053047 8 1 0.000017482 -0.000016703 0.000001933 9 1 0.000071366 -0.000001976 0.000045700 10 6 0.000711608 0.000332525 0.000347860 11 6 0.000450781 0.000408618 0.000421590 12 1 -0.000020188 0.000010125 -0.000017011 13 1 -0.000037317 -0.000010650 -0.000035054 14 1 0.000047099 0.000042858 0.000034461 15 8 -0.001550251 -0.000334235 -0.000226259 16 8 -0.000213917 -0.000233977 -0.000362794 17 16 -0.001174352 -0.000658382 -0.000832676 18 1 0.000055310 0.000035099 0.000019390 19 1 0.000031852 0.000040474 0.000043903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550251 RMS 0.000368509 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208932 at pt 95 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.51876 # 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 2.853358 0.138979 -0.762098 2 6 0 2.086362 1.196370 -0.433018 3 6 0 0.910169 1.068008 0.441898 4 6 0 0.594072 -0.286217 0.964699 5 6 0 1.477036 -1.388847 0.550593 6 6 0 2.539927 -1.190280 -0.253361 7 1 0 0.356753 3.129579 0.312920 8 1 0 3.720307 0.234844 -1.413237 9 1 0 2.303418 2.196859 -0.808758 10 6 0 0.153200 2.146122 0.713241 11 6 0 -0.461317 -0.529926 1.766661 12 1 0 1.227640 -2.379915 0.929948 13 1 0 3.194812 -2.007717 -0.553413 14 1 0 -1.102774 0.241766 2.167747 15 8 0 -2.043536 1.085895 -0.523156 16 8 0 -1.819763 -1.442695 -1.185547 17 16 0 -2.138412 -0.318486 -0.396332 18 1 0 -0.737203 2.121822 1.327445 19 1 0 -0.698711 -1.513947 2.143958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347090 0.000000 3 C 2.467526 1.471524 0.000000 4 C 2.875238 2.525590 1.485653 0.000000 5 C 2.439605 2.832334 2.523745 1.472040 0.000000 6 C 1.457389 2.436000 2.870429 2.467256 1.347408 7 H 4.041334 2.699123 2.138452 3.485512 4.661297 8 H 1.088473 2.134277 3.468799 3.962251 3.394888 9 H 2.130605 1.090537 2.186226 3.497524 3.922758 10 C 3.673703 2.439887 1.344975 2.484727 3.778227 11 C 4.222454 3.782770 2.487843 1.347732 2.444131 12 H 3.442500 3.922359 3.496735 2.187736 1.090103 13 H 2.183677 3.392540 3.958576 3.468728 2.133679 14 H 4.923975 4.224433 2.777260 2.146014 3.453911 15 O 4.993326 4.132358 3.107414 3.324662 4.435280 16 O 4.951672 4.773759 4.050276 3.433306 3.726387 17 S 5.026015 4.488301 3.452368 3.052854 3.887648 18 H 4.603257 3.453724 2.146754 2.775343 4.222695 19 H 4.877962 4.662966 3.485971 2.137583 2.699692 6 7 8 9 10 6 C 0.000000 7 H 4.873203 0.000000 8 H 2.183939 4.761575 0.000000 9 H 3.440510 2.432618 2.494488 0.000000 10 C 4.214542 1.081147 4.571558 2.634860 0.000000 11 C 3.677502 4.021763 5.308729 4.659602 2.940843 12 H 2.130153 5.611924 4.305911 5.012710 4.656865 13 H 1.089545 5.932699 2.458561 4.305605 5.301904 14 H 4.602368 3.729620 6.007130 4.927891 2.705482 15 O 5.124636 3.261449 5.893930 4.495755 2.734668 16 O 4.465375 5.280938 5.792957 5.512616 4.514153 17 S 4.761021 4.314862 5.972006 5.121221 3.543576 18 H 4.920219 1.800437 5.562501 3.716768 1.081968 19 H 4.042360 5.101865 5.936297 5.612609 4.021045 11 12 13 14 15 11 C 0.000000 12 H 2.641046 0.000000 13 H 4.575356 2.491718 0.000000 14 H 1.080669 3.719702 5.561846 0.000000 15 O 3.218315 4.982363 6.083719 2.972969 0.000000 16 O 3.375507 3.826272 5.085745 3.820479 2.623471 17 S 2.745158 4.163990 5.596557 2.821512 1.413283 18 H 2.701998 4.927905 6.004287 2.091498 2.490858 19 H 1.080280 2.436093 4.762262 1.801765 3.959952 16 17 18 19 16 O 0.000000 17 S 1.410051 0.000000 18 H 4.493645 3.299985 0.000000 19 H 3.513891 3.155145 3.726525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221944 0.7364947 0.6376197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9149979480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115190375420E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229147 -0.000072578 0.000060214 2 6 0.000544427 0.000048723 0.000276281 3 6 0.000483908 0.000185158 0.000224531 4 6 0.000277505 0.000205237 0.000151524 5 6 -0.000038469 0.000060580 -0.000081897 6 6 -0.000073551 -0.000084503 -0.000176862 7 1 0.000074096 0.000019448 0.000044523 8 1 0.000018940 -0.000015304 0.000005334 9 1 0.000067026 -0.000003410 0.000043285 10 6 0.000646571 0.000303196 0.000289889 11 6 0.000394956 0.000376824 0.000352856 12 1 -0.000020706 0.000010507 -0.000018370 13 1 -0.000034066 -0.000008463 -0.000030734 14 1 0.000043280 0.000039603 0.000030789 15 8 -0.001420577 -0.000323539 -0.000177511 16 8 -0.000195036 -0.000195231 -0.000343363 17 16 -0.001074773 -0.000616228 -0.000702510 18 1 0.000050944 0.000032904 0.000016167 19 1 0.000026377 0.000037075 0.000035852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420577 RMS 0.000334452 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621635 at pt 95 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.78458 # 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 2.858034 0.137559 -0.760933 2 6 0 2.096428 1.197523 -0.427805 3 6 0 0.918958 1.071683 0.445973 4 6 0 0.598893 -0.282354 0.967466 5 6 0 1.476316 -1.387850 0.548865 6 6 0 2.538570 -1.191996 -0.256496 7 1 0 0.373287 3.135555 0.321748 8 1 0 3.725274 0.231468 -1.411997 9 1 0 2.318526 2.198324 -0.799721 10 6 0 0.165310 2.151616 0.718458 11 6 0 -0.454087 -0.522906 1.773056 12 1 0 1.222904 -2.378839 0.925785 13 1 0 3.188750 -2.011665 -0.560610 14 1 0 -1.093948 0.250544 2.173195 15 8 0 -2.063263 1.081787 -0.525424 16 8 0 -1.822467 -1.445341 -1.190394 17 16 0 -2.145892 -0.323030 -0.400994 18 1 0 -0.726994 2.128267 1.329907 19 1 0 -0.693412 -1.506009 2.151352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.467635 1.471652 0.000000 4 C 2.875309 2.525753 1.485871 0.000000 5 C 2.439587 2.832416 2.523993 1.472148 0.000000 6 C 1.457473 2.436111 2.870688 2.467362 1.347349 7 H 4.041552 2.699447 2.138400 3.485678 4.661486 8 H 1.088490 2.134252 3.468923 3.962337 3.394847 9 H 2.130570 1.090528 2.186290 3.497692 3.922836 10 C 3.673661 2.439965 1.344800 2.484796 3.778269 11 C 4.222257 3.782697 2.487794 1.347445 2.444018 12 H 3.442517 3.922451 3.496957 2.187779 1.090113 13 H 2.183727 3.392593 3.958813 3.468846 2.133661 14 H 4.923417 4.223799 2.776573 2.145571 3.453844 15 O 5.016591 4.162446 3.136456 3.343153 4.447676 16 O 4.959546 4.787903 4.065528 3.445560 3.729651 17 S 5.037953 4.506671 3.472158 3.067276 3.893130 18 H 4.602929 3.453628 2.146361 2.774966 4.222284 19 H 4.878061 4.663084 3.486051 2.137515 2.699934 6 7 8 9 10 6 C 0.000000 7 H 4.873450 0.000000 8 H 2.183964 4.761870 0.000000 9 H 3.440607 2.433115 2.494463 0.000000 10 C 4.214575 1.081096 4.571559 2.635031 0.000000 11 C 3.677331 4.021838 5.308550 4.659577 2.940901 12 H 2.130109 5.612063 4.305901 5.012802 4.656878 13 H 1.089530 5.932896 2.458529 4.305632 5.301897 14 H 4.602120 3.728796 6.006569 4.927175 2.704823 15 O 5.139968 3.297337 5.917450 4.530118 2.767365 16 O 4.467101 5.300237 5.799847 5.529624 4.531343 17 S 4.766567 4.339404 5.983325 5.142688 3.566329 18 H 4.919830 1.800453 5.562245 3.716909 1.081952 19 H 4.042530 5.101903 5.936419 5.612725 4.021046 11 12 13 14 15 11 C 0.000000 12 H 2.640957 0.000000 13 H 4.575222 2.491734 0.000000 14 H 1.080629 3.719878 5.561725 0.000000 15 O 3.232259 4.988069 6.095435 2.985478 0.000000 16 O 3.391959 3.824123 5.082288 3.836729 2.624222 17 S 2.762001 4.163589 5.597800 2.839370 1.412736 18 H 2.701774 4.927415 6.003844 2.090845 2.514555 19 H 1.080220 2.436414 4.762521 1.801773 3.967154 16 17 18 19 16 O 0.000000 17 S 1.409729 0.000000 18 H 4.508065 3.319360 0.000000 19 H 3.527848 3.166008 3.726106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178078 0.7321498 0.6341663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5487676528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000524 0.000275 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116800529617E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228674 -0.000065625 0.000075855 2 6 0.000512247 0.000043452 0.000258420 3 6 0.000444647 0.000170052 0.000194235 4 6 0.000246645 0.000188985 0.000121633 5 6 -0.000047047 0.000057106 -0.000089152 6 6 -0.000061482 -0.000072867 -0.000155189 7 1 0.000066982 0.000017148 0.000037436 8 1 0.000020006 -0.000014103 0.000008259 9 1 0.000062726 -0.000004718 0.000040941 10 6 0.000587275 0.000276325 0.000239670 11 6 0.000346162 0.000347013 0.000293783 12 1 -0.000020907 0.000011012 -0.000019529 13 1 -0.000030868 -0.000006508 -0.000026835 14 1 0.000039787 0.000036397 0.000027296 15 8 -0.001301386 -0.000312200 -0.000134247 16 8 -0.000178461 -0.000162009 -0.000322624 17 16 -0.000983557 -0.000574192 -0.000591993 18 1 0.000046785 0.000030695 0.000012974 19 1 0.000021773 0.000034036 0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301386 RMS 0.000303903 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007140451 at pt 95 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.05039 # 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 2.863140 0.136163 -0.759354 2 6 0 2.106824 1.198670 -0.422442 3 6 0 0.927828 1.075375 0.449836 4 6 0 0.603598 -0.278433 0.969892 5 6 0 1.475370 -1.386821 0.546827 6 6 0 2.537321 -1.193662 -0.259497 7 1 0 0.389743 3.141441 0.329860 8 1 0 3.730945 0.228122 -1.409970 9 1 0 2.334127 2.199746 -0.790424 10 6 0 0.177381 2.157129 0.723179 11 6 0 -0.447142 -0.515813 1.778914 12 1 0 1.217648 -2.377744 0.921018 13 1 0 3.182802 -2.015556 -0.567541 14 1 0 -1.085082 0.259455 2.178517 15 8 0 -2.083115 1.077506 -0.527270 16 8 0 -1.825187 -1.447773 -1.195391 17 16 0 -2.153415 -0.327706 -0.405301 18 1 0 -0.716746 2.134893 1.331979 19 1 0 -0.688610 -1.498045 2.157948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347014 0.000000 3 C 2.467730 1.471769 0.000000 4 C 2.875362 2.525889 1.486061 0.000000 5 C 2.439569 2.832487 2.524207 1.472242 0.000000 6 C 1.457549 2.436212 2.870914 2.467453 1.347297 7 H 4.041754 2.699756 2.138354 3.485815 4.661633 8 H 1.088505 2.134232 3.469032 3.962403 3.394808 9 H 2.130539 1.090518 2.186351 3.497829 3.922903 10 C 3.673623 2.440049 1.344648 2.484851 3.778288 11 C 4.222066 3.782613 2.487744 1.347190 2.443920 12 H 3.442531 3.922532 3.497147 2.187819 1.090122 13 H 2.183774 3.392644 3.959017 3.468946 2.133647 14 H 4.922879 4.223195 2.775944 2.145166 3.453773 15 O 5.040380 4.193001 3.165520 3.361323 4.459754 16 O 4.967836 4.802273 4.080704 3.457572 3.732655 17 S 5.050381 4.525456 3.491984 3.081348 3.898250 18 H 4.602627 3.453556 2.146014 2.774627 4.221884 19 H 4.878136 4.663168 3.486116 2.137460 2.700164 6 7 8 9 10 6 C 0.000000 7 H 4.873658 0.000000 8 H 2.183987 4.762149 0.000000 9 H 3.440696 2.433609 2.494442 0.000000 10 C 4.214589 1.081050 4.571566 2.635216 0.000000 11 C 3.677175 4.021895 5.308374 4.659529 2.940956 12 H 2.130071 5.612156 4.305892 5.012880 4.656862 13 H 1.089517 5.933053 2.458503 4.305659 5.301869 14 H 4.601875 3.728067 6.006025 4.926492 2.704253 15 O 5.155418 3.333096 5.941709 4.565161 2.799830 16 O 4.468999 5.319135 5.807347 5.546917 4.548242 17 S 4.772226 4.363840 5.995332 5.164723 3.588938 18 H 4.919453 1.800472 5.562015 3.717071 1.081940 19 H 4.042687 5.101919 5.936511 5.612797 4.021044 11 12 13 14 15 11 C 0.000000 12 H 2.640890 0.000000 13 H 4.575104 2.491750 0.000000 14 H 1.080597 3.720038 5.561595 0.000000 15 O 3.245545 4.993128 6.107253 2.997759 0.000000 16 O 3.407939 3.821371 5.079028 3.853004 2.624871 17 S 2.778047 4.162432 5.599140 2.856957 1.412246 18 H 2.701607 4.926932 6.003405 2.090351 2.538078 19 H 1.080164 2.436736 4.762765 1.801782 3.973476 16 17 18 19 16 O 0.000000 17 S 1.409442 0.000000 18 H 4.522360 3.338646 0.000000 19 H 3.541076 3.175782 3.725756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5138449 0.7278310 0.6306709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1896079843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118266004173E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226731 -0.000059730 0.000088573 2 6 0.000481111 0.000038712 0.000241811 3 6 0.000407987 0.000155870 0.000167048 4 6 0.000218784 0.000173574 0.000095473 5 6 -0.000053383 0.000053796 -0.000094627 6 6 -0.000050258 -0.000062227 -0.000135788 7 1 0.000060549 0.000015019 0.000031465 8 1 0.000020674 -0.000013079 0.000010739 9 1 0.000058528 -0.000005917 0.000038760 10 6 0.000532721 0.000251502 0.000195768 11 6 0.000303523 0.000319062 0.000243135 12 1 -0.000020781 0.000011630 -0.000020458 13 1 -0.000027814 -0.000004761 -0.000023378 14 1 0.000036591 0.000033258 0.000023992 15 8 -0.001191392 -0.000300325 -0.000096007 16 8 -0.000163962 -0.000133438 -0.000301236 17 16 -0.000900331 -0.000532726 -0.000498433 18 1 0.000042810 0.000028477 0.000009817 19 1 0.000017913 0.000031305 0.000023345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191392 RMS 0.000276429 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007783093 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.31621 # 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 2.868676 0.134794 -0.757358 2 6 0 2.117536 1.199809 -0.416925 3 6 0 0.936757 1.079074 0.453476 4 6 0 0.608178 -0.274465 0.971970 5 6 0 1.474211 -1.385761 0.544481 6 6 0 2.536195 -1.195274 -0.262358 7 1 0 0.406108 3.147235 0.337277 8 1 0 3.737322 0.224810 -1.407149 9 1 0 2.350198 2.201122 -0.780860 10 6 0 0.189381 2.162643 0.727386 11 6 0 -0.440474 -0.508663 1.784242 12 1 0 1.211894 -2.376625 0.915647 13 1 0 3.176996 -2.019378 -0.574200 14 1 0 -1.076200 0.268472 2.183678 15 8 0 -2.103060 1.073064 -0.528671 16 8 0 -1.827931 -1.449998 -1.200513 17 16 0 -2.160980 -0.332493 -0.409270 18 1 0 -0.706536 2.141655 1.333573 19 1 0 -0.684277 -1.490068 2.163777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467812 1.471875 0.000000 4 C 2.875399 2.526000 1.486227 0.000000 5 C 2.439550 2.832550 2.524392 1.472324 0.000000 6 C 1.457617 2.436306 2.871111 2.467529 1.347250 7 H 4.041939 2.700051 2.138312 3.485929 4.661741 8 H 1.088520 2.134215 3.469129 3.962452 3.394771 9 H 2.130513 1.090508 2.186411 3.497939 3.922960 10 C 3.673589 2.440139 1.344514 2.484896 3.778282 11 C 4.221877 3.782517 2.487693 1.346962 2.443835 12 H 3.442542 3.922603 3.497308 2.187858 1.090131 13 H 2.183819 3.392691 3.959192 3.469033 2.133634 14 H 4.922358 4.222615 2.775368 2.144795 3.453701 15 O 5.064663 4.223977 3.194548 3.379138 4.471504 16 O 4.976552 4.816866 4.095776 3.469321 3.735407 17 S 5.063295 4.544635 3.511812 3.095065 3.903027 18 H 4.602350 3.453506 2.145707 2.774323 4.221491 19 H 4.878185 4.663220 3.486169 2.137413 2.700384 6 7 8 9 10 6 C 0.000000 7 H 4.873829 0.000000 8 H 2.184008 4.762413 0.000000 9 H 3.440777 2.434101 2.494426 0.000000 10 C 4.214585 1.081007 4.571577 2.635415 0.000000 11 C 3.677032 4.021940 5.308196 4.659457 2.941010 12 H 2.130037 5.612204 4.305883 5.012948 4.656815 13 H 1.089505 5.933170 2.458485 4.305685 5.301817 14 H 4.601634 3.727427 6.005492 4.925832 2.703769 15 O 5.170973 3.368675 5.966684 4.600828 2.831987 16 O 4.471086 5.337628 5.815472 5.564490 4.564812 17 S 4.778014 4.388140 6.008021 5.187293 3.611355 18 H 4.919084 1.800492 5.561810 3.717255 1.081930 19 H 4.042830 5.101923 5.936570 5.612826 4.021044 11 12 13 14 15 11 C 0.000000 12 H 2.640845 0.000000 13 H 4.574998 2.491766 0.000000 14 H 1.080571 3.720190 5.561459 0.000000 15 O 3.258163 4.997533 6.119172 3.009759 0.000000 16 O 3.423436 3.818024 5.075998 3.869236 2.625435 17 S 2.793326 4.160548 5.600605 2.874244 1.411808 18 H 2.701496 4.926448 6.002967 2.090011 2.561273 19 H 1.080112 2.437064 4.762995 1.801794 3.978929 16 17 18 19 16 O 0.000000 17 S 1.409186 0.000000 18 H 4.536418 3.357724 0.000000 19 H 3.553590 3.184525 3.725473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5103095 0.7235410 0.6271384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8378618018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119600948831E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 0.000223389 -0.000054722 0.000098653 2 6 0.000451254 0.000034470 0.000226637 3 6 0.000373908 0.000142533 0.000142821 4 6 0.000193896 0.000159012 0.000072892 5 6 -0.000057555 0.000050683 -0.000098421 6 6 -0.000040063 -0.000052535 -0.000118636 7 1 0.000054661 0.000013044 0.000026367 8 1 0.000020951 -0.000012211 0.000012817 9 1 0.000054472 -0.000007033 0.000036791 10 6 0.000482133 0.000228419 0.000157007 11 6 0.000266279 0.000292830 0.000199811 12 1 -0.000020343 0.000012340 -0.000021148 13 1 -0.000024959 -0.000003196 -0.000020353 14 1 0.000033664 0.000030208 0.000020914 15 8 -0.001089466 -0.000288008 -0.000062334 16 8 -0.000151309 -0.000108723 -0.000279756 17 16 -0.000824606 -0.000492214 -0.000419278 18 1 0.000038999 0.000026266 0.000006683 19 1 0.000014693 0.000028835 0.000018532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089466 RMS 0.000251638 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008565425 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.58203 # 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 2.874640 0.133452 -0.754943 2 6 0 2.128558 1.200937 -0.411243 3 6 0 0.945727 1.082771 0.456885 4 6 0 0.612630 -0.270465 0.973699 5 6 0 1.472855 -1.384670 0.541830 6 6 0 2.535204 -1.196829 -0.265080 7 1 0 0.422351 3.152928 0.344000 8 1 0 3.744400 0.221532 -1.403532 9 1 0 2.366728 2.202452 -0.771008 10 6 0 0.201273 2.168139 0.731048 11 6 0 -0.434072 -0.501477 1.789054 12 1 0 1.205673 -2.375479 0.909682 13 1 0 3.171357 -2.023121 -0.580590 14 1 0 -1.067324 0.277565 2.188649 15 8 0 -2.123061 1.068474 -0.529604 16 8 0 -1.830708 -1.452018 -1.205736 17 16 0 -2.168586 -0.337371 -0.412918 18 1 0 -0.696453 2.148505 1.334586 19 1 0 -0.680386 -1.482091 2.168874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346957 0.000000 3 C 2.467882 1.471972 0.000000 4 C 2.875420 2.526090 1.486371 0.000000 5 C 2.439532 2.832607 2.524549 1.472397 0.000000 6 C 1.457680 2.436392 2.871280 2.467593 1.347209 7 H 4.042107 2.700334 2.138273 3.486021 4.661812 8 H 1.088535 2.134201 3.469215 3.962483 3.394736 9 H 2.130492 1.090498 2.186469 3.498025 3.923009 10 C 3.673556 2.440234 1.344396 2.484931 3.778251 11 C 4.221686 3.782407 2.487642 1.346758 2.443762 12 H 3.442552 3.922667 3.497441 2.187895 1.090139 13 H 2.183861 3.392736 3.959337 3.469107 2.133624 14 H 4.921848 4.222052 2.774840 2.144455 3.453629 15 O 5.089407 4.255329 3.223480 3.396569 4.482912 16 O 4.985703 4.831685 4.110724 3.480791 3.737921 17 S 5.076691 4.564192 3.531616 3.108432 3.907489 18 H 4.602095 3.453476 2.145437 2.774050 4.221100 19 H 4.878206 4.663241 3.486211 2.137375 2.700595 6 7 8 9 10 6 C 0.000000 7 H 4.873962 0.000000 8 H 2.184028 4.762663 0.000000 9 H 3.440851 2.434594 2.494416 0.000000 10 C 4.214560 1.080968 4.571593 2.635630 0.000000 11 C 3.676899 4.021979 5.308011 4.659359 2.941069 12 H 2.130008 5.612207 4.305875 5.013005 4.656737 13 H 1.089493 5.933244 2.458471 4.305712 5.301741 14 H 4.601395 3.726872 6.004964 4.925188 2.703370 15 O 5.186618 3.404006 5.992341 4.637067 2.863745 16 O 4.473381 5.355696 5.824235 5.582348 4.581006 17 S 4.783948 4.412264 6.021386 5.210375 3.633521 18 H 4.918719 1.800514 5.561626 3.717460 1.081922 19 H 4.042960 5.101921 5.936594 5.612813 4.021050 11 12 13 14 15 11 C 0.000000 12 H 2.640823 0.000000 13 H 4.574902 2.491782 0.000000 14 H 1.080551 3.720338 5.561318 0.000000 15 O 3.270108 5.001283 6.131184 3.021426 0.000000 16 O 3.438443 3.814103 5.073225 3.885366 2.625930 17 S 2.807873 4.157978 5.602219 2.891207 1.411414 18 H 2.701442 4.925957 6.002526 2.089829 2.583966 19 H 1.080064 2.437401 4.763212 1.801806 3.983526 16 17 18 19 16 O 0.000000 17 S 1.408957 0.000000 18 H 4.550113 3.376467 0.000000 19 H 3.565409 3.192299 3.725255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5072051 0.7192812 0.6235738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4938239577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000533 0.000283 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120817694466E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 0.000218818 -0.000050430 0.000106461 2 6 0.000422762 0.000030680 0.000212929 3 6 0.000342307 0.000129985 0.000121273 4 6 0.000171818 0.000145287 0.000053609 5 6 -0.000059773 0.000047742 -0.000100753 6 6 -0.000030915 -0.000043722 -0.000103564 7 1 0.000049215 0.000011213 0.000021960 8 1 0.000020885 -0.000011474 0.000014559 9 1 0.000050565 -0.000008102 0.000035055 10 6 0.000434911 0.000206839 0.000122427 11 6 0.000233791 0.000268183 0.000162865 12 1 -0.000019630 0.000013115 -0.000021628 13 1 -0.000022321 -0.000001785 -0.000017726 14 1 0.000030982 0.000027271 0.000018076 15 8 -0.000994704 -0.000275301 -0.000032767 16 8 -0.000140309 -0.000087171 -0.000258594 17 16 -0.000755787 -0.000452999 -0.000352257 18 1 0.000035366 0.000024078 0.000003581 19 1 0.000012018 0.000026590 0.000014494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994704 RMS 0.000229189 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009513581 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.84785 # 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 2.881032 0.132140 -0.752104 2 6 0 2.139887 1.202055 -0.405380 3 6 0 0.954720 1.086457 0.460055 4 6 0 0.616956 -0.266442 0.975082 5 6 0 1.471323 -1.383549 0.538879 6 6 0 2.534360 -1.198325 -0.267668 7 1 0 0.438432 3.158507 0.350013 8 1 0 3.752175 0.218294 -1.399116 9 1 0 2.383711 2.203738 -0.760833 10 6 0 0.213009 2.173595 0.734128 11 6 0 -0.427921 -0.494272 1.793365 12 1 0 1.199019 -2.374301 0.903134 13 1 0 3.165902 -2.026777 -0.586721 14 1 0 -1.058470 0.286708 2.193409 15 8 0 -2.143078 1.063750 -0.530043 16 8 0 -1.833530 -1.453833 -1.211041 17 16 0 -2.176238 -0.342324 -0.416263 18 1 0 -0.686590 2.155392 1.334903 19 1 0 -0.676902 -1.474129 2.173273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467940 1.472061 0.000000 4 C 2.875427 2.526159 1.486497 0.000000 5 C 2.439514 2.832658 2.524682 1.472462 0.000000 6 C 1.457737 2.436472 2.871423 2.467645 1.347172 7 H 4.042259 2.700606 2.138237 3.486095 4.661846 8 H 1.088548 2.134190 3.469291 3.962498 3.394703 9 H 2.130474 1.090488 2.186527 3.498087 3.923051 10 C 3.673523 2.440333 1.344292 2.484957 3.778194 11 C 4.221490 3.782280 2.487592 1.346574 2.443701 12 H 3.442561 3.922724 3.497548 2.187931 1.090147 13 H 2.183901 3.392778 3.959456 3.469169 2.133616 14 H 4.921343 4.221500 2.774356 2.144143 3.453561 15 O 5.114577 4.287011 3.252256 3.413591 4.493969 16 O 4.995301 4.846739 4.125528 3.491979 3.740216 17 S 5.090569 4.584121 3.551373 3.121463 3.911668 18 H 4.601856 3.453464 2.145200 2.773803 4.220705 19 H 4.878198 4.663230 3.486245 2.137343 2.700799 6 7 8 9 10 6 C 0.000000 7 H 4.874057 0.000000 8 H 2.184046 4.762898 0.000000 9 H 3.440921 2.435092 2.494411 0.000000 10 C 4.214512 1.080931 4.571611 2.635861 0.000000 11 C 3.676772 4.022018 5.307814 4.659234 2.941137 12 H 2.129984 5.612166 4.305869 5.013055 4.656623 13 H 1.089483 5.933273 2.458464 4.305739 5.301635 14 H 4.601158 3.726400 6.004434 4.924547 2.703055 15 O 5.202332 3.438997 6.018646 4.673827 2.895001 16 O 4.475902 5.373304 5.833651 5.600503 4.596764 17 S 4.790047 4.436158 6.035427 5.233956 3.655373 18 H 4.918351 1.800535 5.561461 3.717687 1.081916 19 H 4.043075 5.101918 5.936579 5.612756 4.021066 11 12 13 14 15 11 C 0.000000 12 H 2.640825 0.000000 13 H 4.574816 2.491800 0.000000 14 H 1.080536 3.720489 5.561174 0.000000 15 O 3.281375 5.004379 6.143276 3.032715 0.000000 16 O 3.452963 3.809639 5.070735 3.901344 2.626367 17 S 2.821729 4.154768 5.604007 2.907830 1.411060 18 H 2.701447 4.925451 6.002073 2.089811 2.605967 19 H 1.080019 2.437753 4.763415 1.801818 3.987282 16 17 18 19 16 O 0.000000 17 S 1.408750 0.000000 18 H 4.563312 3.394734 0.000000 19 H 3.576560 3.199169 3.725102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045359 0.7150524 0.6199820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1577623534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121927049433E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 0.000213267 -0.000046756 0.000112409 2 6 0.000395649 0.000027310 0.000200640 3 6 0.000313000 0.000118178 0.000102067 4 6 0.000152301 0.000132331 0.000037232 5 6 -0.000060312 0.000044941 -0.000101882 6 6 -0.000022747 -0.000035675 -0.000090362 7 1 0.000044134 0.000009513 0.000018100 8 1 0.000020518 -0.000010853 0.000016033 9 1 0.000046804 -0.000009148 0.000033557 10 6 0.000390647 0.000186587 0.000091290 11 6 0.000205513 0.000245023 0.000131480 12 1 -0.000018685 0.000013940 -0.000021933 13 1 -0.000019899 -0.000000503 -0.000015452 14 1 0.000028527 0.000024460 0.000015490 15 8 -0.000906407 -0.000262255 -0.000006854 16 8 -0.000130784 -0.000068240 -0.000238081 17 16 -0.000693273 -0.000415314 -0.000295369 18 1 0.000031930 0.000021926 0.000000513 19 1 0.000009817 0.000024534 0.000011121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906407 RMS 0.000208797 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010652754 at pt 143 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.11366 # 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 2.887854 0.130860 -0.748834 2 6 0 2.151522 1.203162 -0.399315 3 6 0 0.963719 1.090119 0.462979 4 6 0 0.621158 -0.262410 0.976121 5 6 0 1.469634 -1.382398 0.535632 6 6 0 2.533676 -1.199759 -0.270124 7 1 0 0.454298 3.163956 0.355283 8 1 0 3.760651 0.215100 -1.393887 9 1 0 2.401146 2.204982 -0.750295 10 6 0 0.224539 2.178986 0.736573 11 6 0 -0.422003 -0.487069 1.797190 12 1 0 1.191968 -2.373088 0.896008 13 1 0 3.160650 -2.030336 -0.592609 14 1 0 -1.049649 0.295870 2.197942 15 8 0 -2.163068 1.058907 -0.529964 16 8 0 -1.836411 -1.455441 -1.216414 17 16 0 -2.183941 -0.347332 -0.419316 18 1 0 -0.677050 2.162265 1.334398 19 1 0 -0.673787 -1.466197 2.177009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346915 0.000000 3 C 2.467988 1.472143 0.000000 4 C 2.875420 2.526210 1.486607 0.000000 5 C 2.439498 2.832705 2.524791 1.472520 0.000000 6 C 1.457790 2.436547 2.871541 2.467686 1.347140 7 H 4.042393 2.700871 2.138202 3.486154 4.661841 8 H 1.088561 2.134182 3.469357 3.962495 3.394672 9 H 2.130462 1.090478 2.186584 3.498127 3.923087 10 C 3.673486 2.440438 1.344199 2.484976 3.778107 11 C 4.221283 3.782135 2.487543 1.346407 2.443652 12 H 3.442570 3.922775 3.497630 2.187967 1.090154 13 H 2.183939 3.392817 3.959547 3.469221 2.133609 14 H 4.920838 4.220950 2.773911 2.143856 3.453497 15 O 5.140135 4.318978 3.280810 3.430174 4.504664 16 O 5.005363 4.862040 4.140166 3.502882 3.742317 17 S 5.104934 4.604419 3.571061 3.134173 3.915597 18 H 4.601630 3.453470 2.144992 2.773582 4.220297 19 H 4.878159 4.663185 3.486270 2.137316 2.700999 6 7 8 9 10 6 C 0.000000 7 H 4.874111 0.000000 8 H 2.184065 4.763120 0.000000 9 H 3.440987 2.435601 2.494412 0.000000 10 C 4.214436 1.080897 4.571629 2.636109 0.000000 11 C 3.676650 4.022062 5.307599 4.659076 2.941219 12 H 2.129963 5.612076 4.305864 5.013097 4.656470 13 H 1.089472 5.933255 2.458461 4.305766 5.301496 14 H 4.600921 3.726012 6.003894 4.923901 2.702828 15 O 5.218093 3.473543 6.045562 4.711060 2.925638 16 O 4.478672 5.390400 5.843741 5.618973 4.612020 17 S 4.796332 4.459759 6.050148 5.258030 3.676837 18 H 4.917973 1.800555 5.561310 3.717938 1.081913 19 H 4.043176 5.101919 5.936523 5.612654 4.021095 11 12 13 14 15 11 C 0.000000 12 H 2.640852 0.000000 13 H 4.574737 2.491820 0.000000 14 H 1.080524 3.720647 5.561027 0.000000 15 O 3.291959 5.006821 6.155430 3.043583 0.000000 16 O 3.467002 3.804666 5.068556 3.917130 2.626759 17 S 2.834934 4.150967 5.605996 2.924101 1.410740 18 H 2.701517 4.924920 6.001599 2.089969 2.627069 19 H 1.079977 2.438126 4.763607 1.801829 3.990215 16 17 18 19 16 O 0.000000 17 S 1.408562 0.000000 18 H 4.575866 3.412376 0.000000 19 H 3.587078 3.205204 3.725015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5023083 0.7108547 0.6163675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8299439396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122938604587E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 0.000207016 -0.000043604 0.000116899 2 6 0.000369862 0.000024328 0.000189684 3 6 0.000285819 0.000107105 0.000084872 4 6 0.000135071 0.000120093 0.000023379 5 6 -0.000059453 0.000042234 -0.000102098 6 6 -0.000015443 -0.000028305 -0.000078772 7 1 0.000039371 0.000007944 0.000014686 8 1 0.000019892 -0.000010335 0.000017306 9 1 0.000043176 -0.000010197 0.000032282 10 6 0.000349034 0.000167509 0.000063004 11 6 0.000180972 0.000223252 0.000104926 12 1 -0.000017553 0.000014804 -0.000022109 13 1 -0.000017672 0.000000671 -0.000013481 14 1 0.000026291 0.000021786 0.000013162 15 8 -0.000824077 -0.000248931 0.000015820 16 8 -0.000122582 -0.000051475 -0.000218438 17 16 -0.000636472 -0.000379339 -0.000246914 18 1 0.000028727 0.000019820 -0.000002524 19 1 0.000008021 0.000022640 0.000008316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824077 RMS 0.000190238 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012016322 at pt 191 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.37948 # 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 2.895110 0.129616 -0.745120 2 6 0 2.163462 1.204257 -0.393024 3 6 0 0.972704 1.093747 0.465645 4 6 0 0.625242 -0.258383 0.976819 5 6 0 1.467810 -1.381220 0.532090 6 6 0 2.533166 -1.201129 -0.272453 7 1 0 0.469883 3.169252 0.359761 8 1 0 3.769834 0.211959 -1.387823 9 1 0 2.419034 2.206187 -0.739345 10 6 0 0.235799 2.184282 0.738321 11 6 0 -0.416300 -0.479889 1.800549 12 1 0 1.184553 -2.371840 0.888304 13 1 0 3.155622 -2.033789 -0.598267 14 1 0 -1.040865 0.305018 2.202238 15 8 0 -2.182985 1.053963 -0.529338 16 8 0 -1.839369 -1.456833 -1.221841 17 16 0 -2.191703 -0.352377 -0.422089 18 1 0 -0.667941 2.169066 1.332928 19 1 0 -0.671002 -1.458314 2.180122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468024 1.472219 0.000000 4 C 2.875398 2.526244 1.486703 0.000000 5 C 2.439482 2.832748 2.524877 1.472571 0.000000 6 C 1.457840 2.436617 2.871635 2.467716 1.347110 7 H 4.042508 2.701129 2.138168 3.486199 4.661797 8 H 1.088573 2.134177 3.469413 3.962475 3.394643 9 H 2.130453 1.090467 2.186640 3.498145 3.923119 10 C 3.673443 2.440548 1.344116 2.484987 3.777987 11 C 4.221061 3.781968 2.487495 1.346256 2.443615 12 H 3.442580 3.922822 3.497686 2.188004 1.090160 13 H 2.183976 3.392853 3.959611 3.469263 2.133604 14 H 4.920323 4.220394 2.773501 2.143591 3.453439 15 O 5.166046 4.351181 3.309071 3.446288 4.514981 16 O 5.015912 4.877602 4.154614 3.513502 3.744252 17 S 5.119797 4.625086 3.590657 3.146579 3.919312 18 H 4.601410 3.453492 2.144809 2.773382 4.219870 19 H 4.878085 4.663105 3.486290 2.137293 2.701198 6 7 8 9 10 6 C 0.000000 7 H 4.874121 0.000000 8 H 2.184083 4.763329 0.000000 9 H 3.441049 2.436127 2.494420 0.000000 10 C 4.214329 1.080865 4.571646 2.636378 0.000000 11 C 3.676530 4.022116 5.307361 4.658882 2.941321 12 H 2.129947 5.611934 4.305862 5.013134 4.656272 13 H 1.089463 5.933182 2.458463 4.305795 5.301317 14 H 4.600681 3.725710 6.003334 4.923235 2.702694 15 O 5.233882 3.507514 6.073057 4.748716 2.955520 16 O 4.481717 5.406919 5.854534 5.637776 4.626692 17 S 4.802828 4.482990 6.065561 5.282594 3.697831 18 H 4.917575 1.800575 5.561169 3.718213 1.081913 19 H 4.043262 5.101931 5.936419 5.612502 4.021142 11 12 13 14 15 11 C 0.000000 12 H 2.640908 0.000000 13 H 4.574664 2.491844 0.000000 14 H 1.080516 3.720816 5.560877 0.000000 15 O 3.301856 5.008608 6.167633 3.053991 0.000000 16 O 3.480572 3.799218 5.066721 3.932689 2.627115 17 S 2.847531 4.146621 5.608215 2.940015 1.410451 18 H 2.701658 4.924352 6.001095 2.090321 2.647045 19 H 1.079937 2.438526 4.763788 1.801840 3.992343 16 17 18 19 16 O 0.000000 17 S 1.408391 0.000000 18 H 4.587617 3.429228 0.000000 19 H 3.597004 3.210472 3.725000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5005313 0.7066879 0.6127353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5106683055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123861019122E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 0.000200336 -0.000040925 0.000120292 2 6 0.000345340 0.000021723 0.000179970 3 6 0.000260581 0.000096784 0.000069376 4 6 0.000119864 0.000108523 0.000011684 5 6 -0.000057456 0.000039588 -0.000101672 6 6 -0.000008874 -0.000021519 -0.000068543 7 1 0.000034894 0.000006500 0.000011636 8 1 0.000019048 -0.000009912 0.000018449 9 1 0.000039667 -0.000011263 0.000031225 10 6 0.000309874 0.000149459 0.000037107 11 6 0.000159746 0.000202808 0.000082547 12 1 -0.000016270 0.000015700 -0.000022200 13 1 -0.000015623 0.000001743 -0.000011779 14 1 0.000024259 0.000019253 0.000011078 15 8 -0.000747363 -0.000235375 0.000035646 16 8 -0.000115577 -0.000036505 -0.000199803 17 16 -0.000584836 -0.000345235 -0.000205486 18 1 0.000025810 0.000017769 -0.000005531 19 1 0.000006581 0.000020886 0.000006006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747363 RMS 0.000173335 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013637215 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64529 # 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 2.902810 0.128413 -0.740942 2 6 0 2.175708 1.205341 -0.386480 3 6 0 0.981650 1.097324 0.468036 4 6 0 0.629211 -0.254378 0.977175 5 6 0 1.465872 -1.380020 0.528250 6 6 0 2.532849 -1.202430 -0.274655 7 1 0 0.485110 3.174369 0.363381 8 1 0 3.779740 0.208883 -1.380889 9 1 0 2.437372 2.207359 -0.727930 10 6 0 0.246722 2.189452 0.739299 11 6 0 -0.410788 -0.472758 1.803458 12 1 0 1.176809 -2.370559 0.880014 13 1 0 3.150845 -2.037125 -0.603706 14 1 0 -1.032118 0.314119 2.206293 15 8 0 -2.202778 1.048938 -0.528132 16 8 0 -1.842421 -1.457998 -1.227313 17 16 0 -2.199529 -0.357440 -0.424587 18 1 0 -0.659382 2.175735 1.330340 19 1 0 -0.668501 -1.450501 2.182649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346884 0.000000 3 C 2.468050 1.472290 0.000000 4 C 2.875362 2.526260 1.486786 0.000000 5 C 2.439469 2.832789 2.524941 1.472618 0.000000 6 C 1.457888 2.436682 2.871703 2.467736 1.347084 7 H 4.042604 2.701385 2.138135 3.486231 4.661709 8 H 1.088583 2.134173 3.469460 3.962437 3.394615 9 H 2.130450 1.090456 2.186696 3.498139 3.923148 10 C 3.673390 2.440663 1.344041 2.484992 3.777830 11 C 4.220819 3.781773 2.487447 1.346117 2.443590 12 H 3.442591 3.922865 3.497716 2.188041 1.090166 13 H 2.184012 3.392885 3.959647 3.469296 2.133600 14 H 4.919790 4.219822 2.773122 2.143346 3.453388 15 O 5.192272 4.383568 3.336956 3.461899 4.524906 16 O 5.026975 4.893438 4.168844 3.523837 3.746049 17 S 5.135172 4.646120 3.610127 3.158690 3.922847 18 H 4.601189 3.453530 2.144651 2.773201 4.219413 19 H 4.877972 4.662987 3.486303 2.137273 2.701398 6 7 8 9 10 6 C 0.000000 7 H 4.874084 0.000000 8 H 2.184101 4.763524 0.000000 9 H 3.441110 2.436677 2.494435 0.000000 10 C 4.214184 1.080835 4.571658 2.636670 0.000000 11 C 3.676408 4.022187 5.307092 4.658645 2.941448 12 H 2.129936 5.611735 4.305862 5.013166 4.656024 13 H 1.089454 5.933049 2.458470 4.305824 5.301089 14 H 4.600436 3.725497 6.002743 4.922538 2.702661 15 O 5.249674 3.540762 6.101099 4.786738 2.984494 16 O 4.485071 5.422779 5.866070 5.656930 4.640687 17 S 4.809562 4.505758 6.081685 5.307642 3.718257 18 H 4.917148 1.800595 5.561031 3.718516 1.081916 19 H 4.043331 5.101958 5.936262 5.612295 4.021212 11 12 13 14 15 11 C 0.000000 12 H 2.640996 0.000000 13 H 4.574595 2.491871 0.000000 14 H 1.080510 3.721004 5.560722 0.000000 15 O 3.311057 5.009735 6.179869 3.063900 0.000000 16 O 3.493686 3.793329 5.065272 3.947992 2.627440 17 S 2.859559 4.141774 5.610698 2.955566 1.410189 18 H 2.701880 4.923736 6.000546 2.090894 2.665645 19 H 1.079899 2.438962 4.763960 1.801849 3.993687 16 17 18 19 16 O 0.000000 17 S 1.408234 0.000000 18 H 4.598390 3.445112 0.000000 19 H 3.606381 3.215043 3.725064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4992180 0.7025525 0.6090906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2003045602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124702268237E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 0.000193469 -0.000038696 0.000122891 2 6 0.000322013 0.000019497 0.000171437 3 6 0.000237142 0.000087276 0.000055309 4 6 0.000106424 0.000097574 0.000001797 5 6 -0.000054542 0.000036965 -0.000100848 6 6 -0.000002921 -0.000015237 -0.000059455 7 1 0.000030676 0.000005177 0.000008887 8 1 0.000018010 -0.000009584 0.000019524 9 1 0.000036254 -0.000012358 0.000030370 10 6 0.000273063 0.000132305 0.000013250 11 6 0.000141470 0.000183633 0.000063771 12 1 -0.000014872 0.000016635 -0.000022246 13 1 -0.000013719 0.000002726 -0.000010298 14 1 0.000022426 0.000016870 0.000009231 15 8 -0.000676031 -0.000221651 0.000052971 16 8 -0.000109664 -0.000023040 -0.000182270 17 16 -0.000537873 -0.000313108 -0.000169909 18 1 0.000023236 0.000015771 -0.000008528 19 1 0.000005439 0.000019248 0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676031 RMS 0.000157959 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015567134 at pt 191 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.91110 # 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 2.910967 0.127259 -0.736273 2 6 0 2.188255 1.206414 -0.379657 3 6 0 0.990530 1.100833 0.470132 4 6 0 0.633066 -0.250414 0.977185 5 6 0 1.463841 -1.378804 0.524107 6 6 0 2.532746 -1.203659 -0.276729 7 1 0 0.499887 3.179275 0.366061 8 1 0 3.790391 0.205888 -1.373036 9 1 0 2.456156 2.208499 -0.715999 10 6 0 0.257228 2.194458 0.739419 11 6 0 -0.405447 -0.465705 1.805936 12 1 0 1.168769 -2.369250 0.871123 13 1 0 3.146352 -2.040330 -0.608932 14 1 0 -1.023406 0.323134 2.210107 15 8 0 -2.222390 1.043856 -0.526312 16 8 0 -1.845588 -1.458922 -1.232820 17 16 0 -2.207425 -0.362500 -0.426811 18 1 0 -0.651497 2.182207 1.326468 19 1 0 -0.666237 -1.442785 2.184627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468063 1.472357 0.000000 4 C 2.875309 2.526258 1.486859 0.000000 5 C 2.439458 2.832829 2.524982 1.472661 0.000000 6 C 1.457934 2.436743 2.871744 2.467744 1.347061 7 H 4.042678 2.701640 2.138102 3.486254 4.661573 8 H 1.088593 2.134172 3.469497 3.962378 3.394589 9 H 2.130451 1.090445 2.186753 3.498110 3.923174 10 C 3.673324 2.440785 1.343973 2.484992 3.777629 11 C 4.220549 3.781546 2.487401 1.345990 2.443578 12 H 3.442605 3.922904 3.497719 2.188080 1.090170 13 H 2.184047 3.392914 3.959653 3.469319 2.133598 14 H 4.919229 4.219222 2.772773 2.143119 3.453345 15 O 5.218772 4.416075 3.364372 3.476962 4.534419 16 O 5.038585 4.909561 4.182816 3.533884 3.747737 17 S 5.151074 4.667517 3.629430 3.170514 3.926234 18 H 4.600963 3.453582 2.144513 2.773039 4.218915 19 H 4.877815 4.662825 3.486311 2.137254 2.701602 6 7 8 9 10 6 C 0.000000 7 H 4.873992 0.000000 8 H 2.184119 4.763706 0.000000 9 H 3.441169 2.437262 2.494460 0.000000 10 C 4.213994 1.080806 4.571665 2.636991 0.000000 11 C 3.676282 4.022281 5.306784 4.658357 2.941609 12 H 2.129930 5.611472 4.305866 5.013193 4.655716 13 H 1.089445 5.932846 2.458482 4.305854 5.300804 14 H 4.600182 3.725382 6.002108 4.921794 2.702740 15 O 5.265447 3.573113 6.129654 4.825056 3.012385 16 O 4.488773 5.437880 5.878393 5.676449 4.653896 17 S 4.816565 4.527952 6.098540 5.333165 3.737999 18 H 4.916679 1.800614 5.560893 3.718853 1.081923 19 H 4.043384 5.102005 5.936044 5.612026 4.021312 11 12 13 14 15 11 C 0.000000 12 H 2.641120 0.000000 13 H 4.574529 2.491904 0.000000 14 H 1.080507 3.721215 5.560560 0.000000 15 O 3.319554 5.010197 6.192125 3.073271 0.000000 16 O 3.506355 3.787034 5.064261 3.963011 2.627742 17 S 2.871051 4.136468 5.613485 2.970746 1.409951 18 H 2.702197 4.923055 5.999938 2.091719 2.682599 19 H 1.079863 2.439442 4.764123 1.801857 3.994269 16 17 18 19 16 O 0.000000 17 S 1.408090 0.000000 18 H 4.607995 3.459831 0.000000 19 H 3.615255 3.218988 3.725214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983851 0.6984496 0.6054396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8993275602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469846803E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 0.000186644 -0.000036891 0.000124967 2 6 0.000299798 0.000017649 0.000164016 3 6 0.000215362 0.000078684 0.000042464 4 6 0.000094549 0.000087231 -0.000006565 5 6 -0.000050874 0.000034355 -0.000099825 6 6 0.000002503 -0.000009407 -0.000051305 7 1 0.000026709 0.000003974 0.000006393 8 1 0.000016790 -0.000009343 0.000020586 9 1 0.000032929 -0.000013487 0.000029715 10 6 0.000238542 0.000115886 -0.000008873 11 6 0.000125800 0.000165685 0.000048077 12 1 -0.000013381 0.000017608 -0.000022286 13 1 -0.000011945 0.000003616 -0.000009015 14 1 0.000020777 0.000014635 0.000007601 15 8 -0.000609906 -0.000207816 0.000068115 16 8 -0.000104732 -0.000010867 -0.000165902 17 16 -0.000495196 -0.000283038 -0.000139211 18 1 0.000021075 0.000013819 -0.000011535 19 1 0.000004554 0.000017707 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609906 RMS 0.000144016 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017865448 at pt 287 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17690 # 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 2.919594 0.126163 -0.731082 2 6 0 2.201096 1.207474 -0.372529 3 6 0 0.999308 1.104254 0.471905 4 6 0 0.636810 -0.246513 0.976843 5 6 0 1.461742 -1.377580 0.519653 6 6 0 2.532885 -1.204808 -0.278670 7 1 0 0.514107 3.183933 0.367704 8 1 0 3.801812 0.202992 -1.364205 9 1 0 2.475370 2.209611 -0.703496 10 6 0 0.267226 2.199259 0.738584 11 6 0 -0.400254 -0.458763 1.807999 12 1 0 1.160470 -2.367922 0.861612 13 1 0 3.142185 -2.043387 -0.613946 14 1 0 -1.014728 0.332017 2.213683 15 8 0 -2.241753 1.038746 -0.523840 16 8 0 -1.848891 -1.459583 -1.238352 17 16 0 -2.215392 -0.367532 -0.428759 18 1 0 -0.644422 2.188410 1.321132 19 1 0 -0.664160 -1.435199 2.186094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468064 1.472419 0.000000 4 C 2.875239 2.526237 1.486922 0.000000 5 C 2.439450 2.832868 2.525000 1.472701 0.000000 6 C 1.457980 2.436801 2.871757 2.467740 1.347040 7 H 4.042729 2.701900 2.138070 3.486268 4.661384 8 H 1.088602 2.134173 3.469525 3.962297 3.394563 9 H 2.130458 1.090433 2.186811 3.498055 3.923197 10 C 3.673241 2.440914 1.343911 2.484987 3.777377 11 C 4.220244 3.781279 2.487356 1.345872 2.443581 12 H 3.442622 3.922941 3.497692 2.188121 1.090173 13 H 2.184082 3.392938 3.959626 3.469332 2.133597 14 H 4.918628 4.218582 2.772450 2.142906 3.453311 15 O 5.245499 4.448626 3.391206 3.491428 4.543499 16 O 5.050779 4.925977 4.196484 3.543634 3.749347 17 S 5.167515 4.689262 3.648513 3.182047 3.929503 18 H 4.600724 3.453650 2.144395 2.772894 4.218362 19 H 4.877607 4.662613 3.486314 2.137237 2.701814 6 7 8 9 10 6 C 0.000000 7 H 4.873840 0.000000 8 H 2.184139 4.763876 0.000000 9 H 3.441227 2.437893 2.494495 0.000000 10 C 4.213750 1.080779 4.571662 2.637347 0.000000 11 C 3.676149 4.022404 5.306426 4.658008 2.941812 12 H 2.129929 5.611133 4.305873 5.013216 4.655337 13 H 1.089436 5.932563 2.458499 4.305886 5.300450 14 H 4.599914 3.725372 6.001415 4.920983 2.702946 15 O 5.281175 3.604364 6.158682 4.863584 3.038993 16 O 4.492868 5.452102 5.891557 5.696340 4.666192 17 S 4.823867 4.549442 6.116151 5.359141 3.756926 18 H 4.916155 1.800633 5.560748 3.719230 1.081935 19 H 4.043419 5.102081 5.935755 5.611685 4.021448 11 12 13 14 15 11 C 0.000000 12 H 2.641287 0.000000 13 H 4.574464 2.491944 0.000000 14 H 1.080504 3.721458 5.560391 0.000000 15 O 3.327330 5.009988 6.204389 3.082059 0.000000 16 O 3.518586 3.780368 5.063749 3.977713 2.628025 17 S 2.882037 4.130746 5.616619 2.985542 1.409735 18 H 2.702625 4.922291 5.999252 2.092837 2.697613 19 H 1.079828 2.439979 4.764281 1.801863 3.994114 16 17 18 19 16 O 0.000000 17 S 1.407955 0.000000 18 H 4.616228 3.473169 0.000000 19 H 3.623674 3.222373 3.725465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980536 0.6943819 0.6017897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6083566333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126170926344E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 0.000180023 -0.000035517 0.000126713 2 6 0.000278631 0.000016216 0.000157699 3 6 0.000195130 0.000071130 0.000030658 4 6 0.000084045 0.000077488 -0.000013657 5 6 -0.000046590 0.000031732 -0.000098799 6 6 0.000007473 -0.000003958 -0.000043922 7 1 0.000022983 0.000002888 0.000004111 8 1 0.000015388 -0.000009197 0.000021690 9 1 0.000029669 -0.000014650 0.000029244 10 6 0.000206309 0.000100037 -0.000029495 11 6 0.000112434 0.000148930 0.000035002 12 1 -0.000011809 0.000018624 -0.000022341 13 1 -0.000010271 0.000004413 -0.000007894 14 1 0.000019304 0.000012556 0.000006168 15 8 -0.000548855 -0.000193968 0.000081371 16 8 -0.000100709 0.000000228 -0.000150708 17 16 -0.000456444 -0.000255096 -0.000112623 18 1 0.000019406 0.000011899 -0.000014582 19 1 0.000003882 0.000016247 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548855 RMS 0.000131439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020614680 at pt 287 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44269 # 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 2.928705 0.125135 -0.725333 2 6 0 2.214215 1.208521 -0.365069 3 6 0 1.007942 1.107562 0.473326 4 6 0 0.640441 -0.242705 0.976141 5 6 0 1.459600 -1.376360 0.514881 6 6 0 2.533295 -1.205873 -0.280468 7 1 0 0.527647 3.188299 0.368199 8 1 0 3.814029 0.200221 -1.354329 9 1 0 2.494985 2.210699 -0.690373 10 6 0 0.276617 2.203805 0.736686 11 6 0 -0.395188 -0.451974 1.809662 12 1 0 1.151953 -2.366586 0.851461 13 1 0 3.138393 -2.046277 -0.618740 14 1 0 -1.006080 0.340715 2.217020 15 8 0 -2.260790 1.033641 -0.520679 16 8 0 -1.852353 -1.459961 -1.243898 17 16 0 -2.223427 -0.372509 -0.430425 18 1 0 -0.638296 2.194263 1.314149 19 1 0 -0.662216 -1.427783 2.187085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468051 1.472479 0.000000 4 C 2.875147 2.526196 1.486977 0.000000 5 C 2.439444 2.832908 2.524993 1.472737 0.000000 6 C 1.458025 2.436856 2.871740 2.467723 1.347022 7 H 4.042755 2.702169 2.138037 3.486274 4.661133 8 H 1.088611 2.134177 3.469541 3.962188 3.394539 9 H 2.130472 1.090419 2.186870 3.497969 3.923219 10 C 3.673137 2.441053 1.343854 2.484978 3.777065 11 C 4.219895 3.780963 2.487311 1.345763 2.443600 12 H 3.442644 3.922975 3.497632 2.188164 1.090174 13 H 2.184116 3.392958 3.959563 3.469335 2.133597 14 H 4.917972 4.217887 2.772149 2.142707 3.453288 15 O 5.272393 4.481124 3.417326 3.505235 4.552119 16 O 5.063591 4.942683 4.209788 3.553070 3.750910 17 S 5.184504 4.711326 3.667304 3.193277 3.932684 18 H 4.600464 3.453733 2.144294 2.772765 4.217741 19 H 4.877340 4.662343 3.486312 2.137220 2.702038 6 7 8 9 10 6 C 0.000000 7 H 4.873618 0.000000 8 H 2.184160 4.764034 0.000000 9 H 3.441287 2.438585 2.494542 0.000000 10 C 4.213443 1.080754 4.571649 2.637745 0.000000 11 C 3.676006 4.022565 5.306006 4.657585 2.942067 12 H 2.129935 5.610709 4.305886 5.013234 4.654875 13 H 1.089427 5.932187 2.458521 4.305920 5.300013 14 H 4.599626 3.725480 6.000644 4.920084 2.703295 15 O 5.296828 3.634286 6.188133 4.902209 3.064096 16 O 4.497407 5.465307 5.905614 5.716597 4.677436 17 S 4.831500 4.570073 6.134533 5.385531 3.774886 18 H 4.915558 1.800653 5.560591 3.719653 1.081951 19 H 4.043434 5.102189 5.935384 5.611259 4.021628 11 12 13 14 15 11 C 0.000000 12 H 2.641502 0.000000 13 H 4.574400 2.491994 0.000000 14 H 1.080503 3.721739 5.560210 0.000000 15 O 3.334368 5.009105 6.216647 3.090217 0.000000 16 O 3.530382 3.773374 5.063807 3.992063 2.628292 17 S 2.892536 4.124653 5.620150 2.999932 1.409539 18 H 2.703184 4.921424 5.998468 2.094298 2.710373 19 H 1.079794 2.440585 4.764433 1.801867 3.993249 16 17 18 19 16 O 0.000000 17 S 1.407830 0.000000 18 H 4.622866 3.484896 0.000000 19 H 3.631681 3.225266 3.725829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982471 0.6903539 0.5981504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3281844722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126812468180E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 0.000173754 -0.000034532 0.000128293 2 6 0.000258441 0.000015205 0.000152465 3 6 0.000176332 0.000064796 0.000019758 4 6 0.000074739 0.000068356 -0.000019692 5 6 -0.000041742 0.000029099 -0.000097894 6 6 0.000012018 0.000001116 -0.000037147 7 1 0.000019503 0.000001914 0.000002010 8 1 0.000013793 -0.000009138 0.000022872 9 1 0.000026459 -0.000015835 0.000028949 10 6 0.000176405 0.000084558 -0.000048816 11 6 0.000101090 0.000133340 0.000024128 12 1 -0.000010177 0.000019673 -0.000022432 13 1 -0.000008687 0.000005104 -0.000006920 14 1 0.000017991 0.000010634 0.000004910 15 8 -0.000492741 -0.000180214 0.000093027 16 8 -0.000097510 0.000010377 -0.000136699 17 16 -0.000421363 -0.000229292 -0.000089510 18 1 0.000018309 0.000009989 -0.000017705 19 1 0.000003384 0.000014851 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492741 RMS 0.000120182 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023906411 at pt 287 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70847 # 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 2.938305 0.124190 -0.718991 2 6 0 2.227582 1.209553 -0.357259 3 6 0 1.016381 1.110731 0.474358 4 6 0 0.643954 -0.239020 0.975070 5 6 0 1.457443 -1.375155 0.509786 6 6 0 2.534011 -1.206845 -0.282111 7 1 0 0.540370 3.192327 0.367427 8 1 0 3.827059 0.197601 -1.343343 9 1 0 2.514952 2.211766 -0.676589 10 6 0 0.285292 2.208042 0.733615 11 6 0 -0.390232 -0.445386 1.810935 12 1 0 1.143268 -2.365257 0.840652 13 1 0 3.135037 -2.048977 -0.623303 14 1 0 -0.997468 0.349169 2.220121 15 8 0 -2.279411 1.028583 -0.516790 16 8 0 -1.855994 -1.460029 -1.249444 17 16 0 -2.231523 -0.377399 -0.431799 18 1 0 -0.633260 2.199677 1.305333 19 1 0 -0.660354 -1.420586 2.187637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468023 1.472536 0.000000 4 C 2.875032 2.526132 1.487024 0.000000 5 C 2.439442 2.832948 2.524959 1.472771 0.000000 6 C 1.458071 2.436909 2.871690 2.467691 1.347007 7 H 4.042754 2.702452 2.138004 3.486273 4.660813 8 H 1.088618 2.134182 3.469547 3.962049 3.394515 9 H 2.130493 1.090405 2.186932 3.497851 3.923240 10 C 3.673007 2.441204 1.343799 2.484965 3.776683 11 C 4.219491 3.780587 2.487267 1.345659 2.443637 12 H 3.442672 3.923008 3.497536 2.188210 1.090174 13 H 2.184150 3.392974 3.959459 3.469327 2.133599 14 H 4.917246 4.217120 2.771868 2.142519 3.453278 15 O 5.299375 4.513446 3.442582 3.518314 4.560252 16 O 5.077050 4.959664 4.222658 3.562172 3.752461 17 S 5.202037 4.733666 3.685720 3.204184 3.935806 18 H 4.600175 3.453835 2.144211 2.772651 4.217032 19 H 4.877003 4.662006 3.486305 2.137203 2.702279 6 7 8 9 10 6 C 0.000000 7 H 4.873316 0.000000 8 H 2.184183 4.764183 0.000000 9 H 3.441348 2.439353 2.494603 0.000000 10 C 4.213061 1.080729 4.571623 2.638195 0.000000 11 C 3.675848 4.022771 5.305511 4.657072 2.942385 12 H 2.129948 5.610184 4.305904 5.013249 4.654314 13 H 1.089417 5.931703 2.458550 4.305958 5.299479 14 H 4.599313 3.725717 5.999776 4.919074 2.703809 15 O 5.312367 3.662622 6.217934 4.940787 3.087449 16 O 4.502442 5.477340 5.920612 5.737196 4.687470 17 S 4.839493 4.589672 6.153694 5.412275 3.791708 18 H 4.914873 1.800674 5.560417 3.720134 1.081975 19 H 4.043427 5.102339 5.934916 5.610734 4.021861 11 12 13 14 15 11 C 0.000000 12 H 2.641775 0.000000 13 H 4.574335 2.492055 0.000000 14 H 1.080502 3.722068 5.560014 0.000000 15 O 3.340642 5.007547 6.228882 3.097687 0.000000 16 O 3.541735 3.766100 5.064514 4.006014 2.628546 17 S 2.902556 4.118243 5.624127 3.013879 1.409362 18 H 2.703896 4.920427 5.997563 2.096155 2.720553 19 H 1.079762 2.441275 4.764583 1.801869 3.991703 16 17 18 19 16 O 0.000000 17 S 1.407713 0.000000 18 H 4.627680 3.494766 0.000000 19 H 3.639318 3.227732 3.726325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989912 0.6863730 0.5945338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0597981850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000520 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401294010E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 0.000167920 -0.000033900 0.000129803 2 6 0.000239155 0.000014625 0.000148307 3 6 0.000158827 0.000059848 0.000009678 4 6 0.000066537 0.000059847 -0.000024858 5 6 -0.000036431 0.000026475 -0.000097215 6 6 0.000016191 0.000005839 -0.000030846 7 1 0.000016273 0.000001039 0.000000060 8 1 0.000011999 -0.000009159 0.000024164 9 1 0.000023308 -0.000017015 0.000028821 10 6 0.000148914 0.000069233 -0.000067015 11 6 0.000091486 0.000118889 0.000015082 12 1 -0.000008493 0.000020737 -0.000022565 13 1 -0.000007180 0.000005684 -0.000006069 14 1 0.000016814 0.000008879 0.000003801 15 8 -0.000441407 -0.000166602 0.000103344 16 8 -0.000095052 0.000019669 -0.000123904 17 16 -0.000389748 -0.000205664 -0.000069316 18 1 0.000017855 0.000008066 -0.000020934 19 1 0.000003031 0.000013507 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441407 RMS 0.000110212 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 8 Maximum DWI gradient std dev = 0.027835250 at pt 287 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.97423 # 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 2.948391 0.123341 -0.712026 2 6 0 2.241155 1.210569 -0.349086 3 6 0 1.024568 1.113729 0.474966 4 6 0 0.647344 -0.235495 0.973621 5 6 0 1.455307 -1.373981 0.504368 6 6 0 2.535066 -1.207714 -0.283582 7 1 0 0.552133 3.195962 0.365271 8 1 0 3.840906 0.195166 -1.331187 9 1 0 2.535200 2.212816 -0.662117 10 6 0 0.293140 2.211911 0.729263 11 6 0 -0.385372 -0.439052 1.811831 12 1 0 1.134477 -2.363950 0.829181 13 1 0 3.132180 -2.051460 -0.627613 14 1 0 -0.988903 0.357309 2.222980 15 8 0 -2.297510 1.023617 -0.512141 16 8 0 -1.859833 -1.459764 -1.254972 17 16 0 -2.239662 -0.382164 -0.432870 18 1 0 -0.629451 2.204559 1.294514 19 1 0 -0.658523 -1.413663 2.187782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467977 1.472590 0.000000 4 C 2.874889 2.526042 1.487064 0.000000 5 C 2.439444 2.832991 2.524896 1.472804 0.000000 6 C 1.458119 2.436959 2.871602 2.467643 1.346993 7 H 4.042724 2.702755 2.137971 3.486266 4.660413 8 H 1.088624 2.134191 3.469539 3.961874 3.394491 9 H 2.130522 1.090389 2.186997 3.497694 3.923260 10 C 3.672846 2.441369 1.343748 2.484948 3.776219 11 C 4.219019 3.780140 2.487221 1.345561 2.443696 12 H 3.442705 3.923039 3.497399 2.188260 1.090172 13 H 2.184185 3.392984 3.959309 3.469307 2.133603 14 H 4.916430 4.216260 2.771604 2.142340 3.453282 15 O 5.326343 4.545439 3.466800 3.530583 4.567866 16 O 5.091172 4.976888 4.235012 3.570910 3.754037 17 S 5.220092 4.756211 3.703655 3.214736 3.938897 18 H 4.599851 3.453956 2.144143 2.772552 4.216218 19 H 4.876586 4.661590 3.486294 2.137184 2.702542 6 7 8 9 10 6 C 0.000000 7 H 4.872925 0.000000 8 H 2.184208 4.764323 0.000000 9 H 3.441412 2.440216 2.494681 0.000000 10 C 4.212591 1.080705 4.571582 2.638707 0.000000 11 C 3.675671 4.023031 5.304924 4.656454 2.942777 12 H 2.129970 5.609541 4.305928 5.013260 4.653637 13 H 1.089408 5.931095 2.458584 4.305998 5.298830 14 H 4.598968 3.726100 5.998787 4.917925 2.704509 15 O 5.327745 3.689092 6.247984 4.979133 3.108793 16 O 4.508022 5.488037 5.936584 5.758093 4.696134 17 S 4.847870 4.608051 6.173620 5.439281 3.807212 18 H 4.914078 1.800697 5.560221 3.720684 1.082005 19 H 4.043398 5.102536 5.934335 5.610092 4.022154 11 12 13 14 15 11 C 0.000000 12 H 2.642116 0.000000 13 H 4.574267 2.492131 0.000000 14 H 1.080502 3.722455 5.559800 0.000000 15 O 3.346120 5.005326 6.241071 3.104401 0.000000 16 O 3.552629 3.758609 5.065953 4.019505 2.628790 17 S 2.912097 4.111576 5.628602 3.027334 1.409202 18 H 2.704787 4.919274 5.996511 2.098473 2.727829 19 H 1.079730 2.442067 4.764731 1.801869 3.989510 16 17 18 19 16 O 0.000000 17 S 1.407602 0.000000 18 H 4.630441 3.502538 0.000000 19 H 3.646619 3.229830 3.726970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003104 0.6824497 0.5909548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8043753791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944114878E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 0.000162604 -0.000033537 0.000131346 2 6 0.000220712 0.000014471 0.000145181 3 6 0.000142492 0.000056483 0.000000352 4 6 0.000059293 0.000051996 -0.000029307 5 6 -0.000030682 0.000023862 -0.000096834 6 6 0.000019991 0.000010198 -0.000024904 7 1 0.000013298 0.000000253 -0.000001765 8 1 0.000010003 -0.000009243 0.000025584 9 1 0.000020208 -0.000018152 0.000028833 10 6 0.000123936 0.000053842 -0.000084234 11 6 0.000083377 0.000105552 0.000007516 12 1 -0.000006776 0.000021782 -0.000022737 13 1 -0.000005739 0.000006135 -0.000005321 14 1 0.000015756 0.000007299 0.000002824 15 8 -0.000394664 -0.000153249 0.000112582 16 8 -0.000093272 0.000028195 -0.000112309 17 16 -0.000361429 -0.000184188 -0.000051617 18 1 0.000018104 0.000006098 -0.000024291 19 1 0.000002788 0.000012204 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394664 RMS 0.000101506 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032495342 at pt 287 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.23998 # 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 2.958946 0.122605 -0.704415 2 6 0 2.254871 1.211568 -0.340549 3 6 0 1.032440 1.116526 0.475114 4 6 0 0.650600 -0.232169 0.971787 5 6 0 1.453227 -1.372854 0.498637 6 6 0 2.536494 -1.208473 -0.284862 7 1 0 0.562789 3.199150 0.361622 8 1 0 3.855550 0.192947 -1.317819 9 1 0 2.555626 2.213852 -0.646952 10 6 0 0.300050 2.215351 0.723536 11 6 0 -0.380604 -0.433032 1.812355 12 1 0 1.125655 -2.362685 0.817058 13 1 0 3.129893 -2.053699 -0.631643 14 1 0 -0.980409 0.365064 2.225585 15 8 0 -2.314966 1.018793 -0.506709 16 8 0 -1.863884 -1.459140 -1.260462 17 16 0 -2.247822 -0.386767 -0.433626 18 1 0 -0.626988 2.208811 1.281548 19 1 0 -0.656677 -1.407077 2.187551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467913 1.472643 0.000000 4 C 2.874714 2.525923 1.487099 0.000000 5 C 2.439450 2.833038 2.524802 1.472835 0.000000 6 C 1.458169 2.437008 2.871473 2.467576 1.346981 7 H 4.042664 2.703084 2.137937 3.486253 4.659921 8 H 1.088628 2.134202 3.469518 3.961657 3.394466 9 H 2.130560 1.090371 2.187065 3.497493 3.923279 10 C 3.672649 2.441553 1.343698 2.484927 3.775660 11 C 4.218466 3.779608 2.487174 1.345467 2.443779 12 H 3.442746 3.923069 3.497217 2.188314 1.090167 13 H 2.184220 3.392988 3.959109 3.469273 2.133610 14 H 4.915506 4.215288 2.771354 2.142169 3.453302 15 O 5.353166 4.576919 3.489793 3.541954 4.574929 16 O 5.105957 4.994304 4.246760 3.579249 3.755676 17 S 5.238628 4.778869 3.720997 3.224894 3.941985 18 H 4.599481 3.454099 2.144090 2.772465 4.215278 19 H 4.876077 4.661085 3.486277 2.137163 2.702832 6 7 8 9 10 6 C 0.000000 7 H 4.872431 0.000000 8 H 2.184236 4.764457 0.000000 9 H 3.441479 2.441195 2.494779 0.000000 10 C 4.212020 1.080682 4.571523 2.639292 0.000000 11 C 3.675471 4.023352 5.304229 4.655710 2.943255 12 H 2.130001 5.608765 4.305960 5.013266 4.652825 13 H 1.089398 5.930347 2.458625 4.306043 5.298047 14 H 4.598583 3.726642 5.997652 4.916608 2.705418 15 O 5.342901 3.713412 6.278152 5.017021 3.127869 16 O 4.514195 5.497232 5.953538 5.779216 4.703269 17 S 4.856646 4.625014 6.194274 5.466429 3.821217 18 H 4.913154 1.800723 5.559996 3.721313 1.082044 19 H 4.043342 5.102787 5.933624 5.609316 4.022518 11 12 13 14 15 11 C 0.000000 12 H 2.642535 0.000000 13 H 4.574197 2.492224 0.000000 14 H 1.080501 3.722911 5.559564 0.000000 15 O 3.350763 5.002462 6.253184 3.110279 0.000000 16 O 3.563036 3.750976 5.068207 4.032465 2.629025 17 S 2.921143 4.104730 5.633622 3.040229 1.409060 18 H 2.705882 4.917935 5.995285 2.101313 2.731900 19 H 1.079699 2.442979 4.764881 1.801869 3.986703 16 17 18 19 16 O 0.000000 17 S 1.407498 0.000000 18 H 4.630938 3.507984 0.000000 19 H 3.653608 3.231616 3.727783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022254 0.6785975 0.5874309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5632439337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447515659E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 0.000157845 -0.000033315 0.000132958 2 6 0.000203070 0.000014716 0.000143036 3 6 0.000127169 0.000054800 -0.000008285 4 6 0.000052920 0.000044844 -0.000033197 5 6 -0.000024546 0.000021290 -0.000096781 6 6 0.000023446 0.000014148 -0.000019199 7 1 0.000010595 -0.000000465 -0.000003484 8 1 0.000007808 -0.000009362 0.000027129 9 1 0.000017183 -0.000019193 0.000028950 10 6 0.000101564 0.000038211 -0.000100578 11 6 0.000076506 0.000093287 0.000001125 12 1 -0.000005048 0.000022747 -0.000022931 13 1 -0.000004365 0.000006446 -0.000004656 14 1 0.000014790 0.000005904 0.000001960 15 8 -0.000352285 -0.000140267 0.000120979 16 8 -0.000092097 0.000036022 -0.000101911 17 16 -0.000336263 -0.000164813 -0.000036034 18 1 0.000019076 0.000004064 -0.000027763 19 1 0.000002633 0.000010937 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352285 RMS 0.000094040 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037930616 at pt 382 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50572 # 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 2.969933 0.121997 -0.696151 2 6 0 2.268650 1.212549 -0.331664 3 6 0 1.039930 1.119089 0.474773 4 6 0 0.653712 -0.229080 0.969570 5 6 0 1.451245 -1.371789 0.492613 6 6 0 2.538324 -1.209109 -0.285930 7 1 0 0.572205 3.201839 0.356397 8 1 0 3.870946 0.190981 -1.303222 9 1 0 2.576099 2.214880 -0.631118 10 6 0 0.305929 2.218301 0.716365 11 6 0 -0.375928 -0.427387 1.812513 12 1 0 1.116890 -2.361481 0.804321 13 1 0 3.128245 -2.055665 -0.635357 14 1 0 -0.972021 0.372358 2.227918 15 8 0 -2.331652 1.014164 -0.500483 16 8 0 -1.868154 -1.458140 -1.265887 17 16 0 -2.255973 -0.391167 -0.434060 18 1 0 -0.625960 2.212337 1.266339 19 1 0 -0.654780 -1.400890 2.186975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467827 1.472695 0.000000 4 C 2.874502 2.525773 1.487127 0.000000 5 C 2.439460 2.833088 2.524673 1.472865 0.000000 6 C 1.458222 2.437056 2.871300 2.467488 1.346972 7 H 4.042571 2.703447 2.137902 3.486234 4.659328 8 H 1.088632 2.134216 3.469482 3.961392 3.394440 9 H 2.130609 1.090351 2.187137 3.497244 3.923297 10 C 3.672412 2.441757 1.343648 2.484903 3.774992 11 C 4.217820 3.778979 2.487125 1.345376 2.443889 12 H 3.442796 3.923099 3.496983 2.188373 1.090158 13 H 2.184255 3.392986 3.958853 3.469224 2.133619 14 H 4.914454 4.214182 2.771114 2.142003 3.453340 15 O 5.379689 4.607672 3.511367 3.552339 4.581411 16 O 5.121379 5.011836 4.257812 3.587153 3.757418 17 S 5.257578 4.801521 3.737623 3.234612 3.945100 18 H 4.599058 3.454267 2.144051 2.772391 4.214190 19 H 4.875463 4.660477 3.486254 2.137139 2.703156 6 7 8 9 10 6 C 0.000000 7 H 4.871824 0.000000 8 H 2.184266 4.764587 0.000000 9 H 3.441552 2.442307 2.494898 0.000000 10 C 4.211333 1.080660 4.571445 2.639962 0.000000 11 C 3.675244 4.023744 5.303407 4.654823 2.943831 12 H 2.130043 5.607838 4.305999 5.013268 4.651860 13 H 1.089387 5.929440 2.458672 4.306093 5.297114 14 H 4.598151 3.727357 5.996347 4.915092 2.706558 15 O 5.357765 3.735312 6.308268 5.054188 3.144440 16 O 4.520994 5.504776 5.971454 5.800465 4.708735 17 S 4.865825 4.640378 6.215583 5.493563 3.833555 18 H 4.912080 1.800752 5.559739 3.722034 1.082093 19 H 4.043259 5.103099 5.932767 5.608388 4.022959 11 12 13 14 15 11 C 0.000000 12 H 2.643043 0.000000 13 H 4.574121 2.492337 0.000000 14 H 1.080501 3.723447 5.559301 0.000000 15 O 3.354531 4.998993 6.265183 3.115235 0.000000 16 O 3.572918 3.743297 5.071352 4.044806 2.629251 17 S 2.929671 4.097796 5.639227 3.052480 1.408933 18 H 2.707207 4.916381 5.993859 2.104736 2.732520 19 H 1.079670 2.444029 4.765035 1.801868 3.983317 16 17 18 19 16 O 0.000000 17 S 1.407399 0.000000 18 H 4.628998 3.510916 0.000000 19 H 3.660302 3.233138 3.728782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047492 0.6748326 0.5839824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3377884757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917891342E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 0.000153632 -0.000033082 0.000134658 2 6 0.000186247 0.000015301 0.000141736 3 6 0.000112709 0.000054840 -0.000016253 4 6 0.000047308 0.000038414 -0.000036654 5 6 -0.000018072 0.000018771 -0.000097030 6 6 0.000026582 0.000017652 -0.000013650 7 1 0.000008174 -0.000001139 -0.000005111 8 1 0.000005456 -0.000009484 0.000028768 9 1 0.000014267 -0.000020065 0.000029130 10 6 0.000081886 0.000022231 -0.000116108 11 6 0.000070639 0.000082052 -0.000004386 12 1 -0.000003344 0.000023560 -0.000023120 13 1 -0.000003055 0.000006605 -0.000004049 14 1 0.000013885 0.000004705 0.000001196 15 8 -0.000314009 -0.000127792 0.000128749 16 8 -0.000091470 0.000043193 -0.000092694 17 16 -0.000314102 -0.000147421 -0.000022248 18 1 0.000020729 0.000001957 -0.000031304 19 1 0.000002539 0.000009702 -0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314102 RMS 0.000087781 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044299024 at pt 50 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77144 # 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 2.981296 0.121532 -0.687248 2 6 0 2.282396 1.213510 -0.322463 3 6 0 1.046975 1.121392 0.473921 4 6 0 0.656668 -0.226265 0.966973 5 6 0 1.449405 -1.370803 0.486330 6 6 0 2.540579 -1.209616 -0.286762 7 1 0 0.580277 3.203985 0.349552 8 1 0 3.887013 0.189297 -1.287421 9 1 0 2.596463 2.215903 -0.614672 10 6 0 0.310706 2.220712 0.707720 11 6 0 -0.371357 -0.422174 1.812305 12 1 0 1.108283 -2.360355 0.791031 13 1 0 3.127298 -2.057334 -0.638716 14 1 0 -0.963790 0.379122 2.229949 15 8 0 -2.347441 1.009779 -0.493471 16 8 0 -1.872644 -1.456751 -1.271224 17 16 0 -2.264079 -0.395326 -0.434167 18 1 0 -0.626410 2.215055 1.248860 19 1 0 -0.652804 -1.395164 2.186074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467718 1.472745 0.000000 4 C 2.874249 2.525587 1.487151 0.000000 5 C 2.439475 2.833142 2.524508 1.472895 0.000000 6 C 1.458278 2.437104 2.871079 2.467378 1.346964 7 H 4.042445 2.703849 2.137865 3.486210 4.658624 8 H 1.088634 2.134234 3.469430 3.961075 3.394412 9 H 2.130669 1.090328 2.187214 3.496940 3.923316 10 C 3.672130 2.441985 1.343599 2.484873 3.774206 11 C 4.217067 3.778240 2.487073 1.345288 2.444029 12 H 3.442854 3.923127 3.496696 2.188436 1.090147 13 H 2.184292 3.392978 3.958537 3.469160 2.133631 14 H 4.913257 4.212924 2.770880 2.141841 3.453398 15 O 5.405735 4.637471 3.531340 3.561653 4.587289 16 O 5.137386 5.029394 4.268083 3.594585 3.759308 17 S 5.276850 4.824029 3.753416 3.243846 3.948269 18 H 4.598575 3.454460 2.144025 2.772326 4.212937 19 H 4.874734 4.659757 3.486226 2.137112 2.703518 6 7 8 9 10 6 C 0.000000 7 H 4.871094 0.000000 8 H 2.184299 4.764717 0.000000 9 H 3.441631 2.443572 2.495043 0.000000 10 C 4.210520 1.080638 4.571346 2.640725 0.000000 11 C 3.674985 4.024212 5.302443 4.653775 2.944514 12 H 2.130096 5.606744 4.306045 5.013264 4.650725 13 H 1.089375 5.928362 2.458726 4.306149 5.296014 14 H 4.597665 3.728255 5.994849 4.913353 2.707947 15 O 5.372261 3.754565 6.338136 5.090345 3.158317 16 O 4.528442 5.510553 5.990274 5.821715 4.712427 17 S 4.875401 4.653988 6.237448 5.520504 3.844096 18 H 4.910837 1.800786 5.559442 3.722857 1.082151 19 H 4.043148 5.103477 5.931747 5.607292 4.023486 11 12 13 14 15 11 C 0.000000 12 H 2.643649 0.000000 13 H 4.574040 2.492473 0.000000 14 H 1.080500 3.724072 5.559008 0.000000 15 O 3.357380 4.994975 6.277026 3.119172 0.000000 16 O 3.582228 3.735683 5.075450 4.056434 2.629468 17 S 2.937644 4.090877 5.645446 3.063989 1.408824 18 H 2.708782 4.914585 5.992210 2.108793 2.729534 19 H 1.079641 2.445234 4.765196 1.801868 3.979385 16 17 18 19 16 O 0.000000 17 S 1.407306 0.000000 18 H 4.624509 3.511214 0.000000 19 H 3.666703 3.234431 3.729979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078837 0.6711725 0.5806297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1293043527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361335496E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-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 0.000149962 -0.000032641 0.000136455 2 6 0.000170269 0.000016127 0.000141109 3 6 0.000099023 0.000056440 -0.000023589 4 6 0.000042406 0.000032717 -0.000039794 5 6 -0.000011353 0.000016352 -0.000097515 6 6 0.000029443 0.000020636 -0.000008187 7 1 0.000006035 -0.000001793 -0.000006663 8 1 0.000003006 -0.000009563 0.000030446 9 1 0.000011503 -0.000020698 0.000029301 10 6 0.000064910 0.000005966 -0.000130819 11 6 0.000065521 0.000071773 -0.000009282 12 1 -0.000001698 0.000024142 -0.000023266 13 1 -0.000001817 0.000006610 -0.000003478 14 1 0.000013008 0.000003707 0.000000507 15 8 -0.000279537 -0.000116010 0.000136063 16 8 -0.000091327 0.000049773 -0.000084608 17 16 -0.000294799 -0.000131837 -0.000009998 18 1 0.000022953 -0.000000212 -0.000034815 19 1 0.000002491 0.000008511 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294799 RMS 0.000082684 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051113833 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03715 # 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 2.992961 0.121223 -0.677738 2 6 0 2.296001 1.214453 -0.312993 3 6 0 1.053522 1.123413 0.472551 4 6 0 0.659456 -0.223753 0.964011 5 6 0 1.447750 -1.369908 0.479836 6 6 0 2.543273 -1.209986 -0.287334 7 1 0 0.586940 3.205557 0.341094 8 1 0 3.903641 0.187922 -1.270475 9 1 0 2.616545 2.216925 -0.597703 10 6 0 0.314349 2.222542 0.697619 11 6 0 -0.366912 -0.417440 1.811726 12 1 0 1.099942 -2.359323 0.777281 13 1 0 3.127107 -2.058685 -0.641676 14 1 0 -0.955782 0.385297 2.231634 15 8 0 -2.362219 1.005681 -0.485698 16 8 0 -1.877347 -1.454972 -1.276446 17 16 0 -2.272103 -0.399211 -0.433950 18 1 0 -0.628322 2.216901 1.229165 19 1 0 -0.650743 -1.389949 2.184865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467584 1.472794 0.000000 4 C 2.873952 2.525364 1.487171 0.000000 5 C 2.439493 2.833202 2.524305 1.472924 0.000000 6 C 1.458339 2.437152 2.870807 2.467243 1.346958 7 H 4.042285 2.704295 2.137827 3.486180 4.657802 8 H 1.088634 2.134255 3.469360 3.960700 3.394381 9 H 2.130742 1.090302 2.187294 3.496579 3.923334 10 C 3.671800 2.442238 1.343547 2.484839 3.773292 11 C 4.216199 3.777382 2.487016 1.345201 2.444202 12 H 3.442922 3.923154 3.496350 2.188505 1.090131 13 H 2.184329 3.392964 3.958157 3.469079 2.133646 14 H 4.911899 4.211499 2.770648 2.141682 3.453478 15 O 5.431124 4.666094 3.549562 3.569830 4.592553 16 O 5.153906 5.046871 4.277505 3.601516 3.761387 17 S 5.296337 4.846248 3.768277 3.252555 3.951527 18 H 4.598025 3.454681 2.144010 2.772268 4.211504 19 H 4.873881 4.658918 3.486191 2.137082 2.703923 6 7 8 9 10 6 C 0.000000 7 H 4.870234 0.000000 8 H 2.184333 4.764848 0.000000 9 H 3.441717 2.445001 2.495214 0.000000 10 C 4.209571 1.080617 4.571224 2.641590 0.000000 11 C 3.674692 4.024761 5.301325 4.652553 2.945312 12 H 2.130161 5.605472 4.306099 5.013254 4.649408 13 H 1.089363 5.927101 2.458787 4.306211 5.294736 14 H 4.597120 3.729343 5.993139 4.911368 2.709595 15 O 5.386314 3.771019 6.367543 5.125207 3.169386 16 O 4.536545 5.514497 6.009905 5.842823 4.714294 17 S 4.885355 4.665745 6.259737 5.547059 3.852762 18 H 4.909413 1.800826 5.559104 3.723789 1.082220 19 H 4.043006 5.103923 5.930554 5.606015 4.024102 11 12 13 14 15 11 C 0.000000 12 H 2.644361 0.000000 13 H 4.573952 2.492634 0.000000 14 H 1.080499 3.724793 5.558682 0.000000 15 O 3.359268 4.990484 6.288670 3.121992 0.000000 16 O 3.590917 3.728256 5.080548 4.067247 2.629675 17 S 2.945020 4.084091 5.652298 3.074653 1.408730 18 H 2.710621 4.912526 5.990319 2.113515 2.722904 19 H 1.079614 2.446605 4.765364 1.801870 3.974934 16 17 18 19 16 O 0.000000 17 S 1.407218 0.000000 18 H 4.617444 3.508847 0.000000 19 H 3.672800 3.235516 3.731384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5116177 0.6676339 0.5773924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9388261416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783489600E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 0.000146764 -0.000031807 0.000138302 2 6 0.000155222 0.000017066 0.000140890 3 6 0.000086063 0.000059273 -0.000030316 4 6 0.000038139 0.000027746 -0.000042733 5 6 -0.000004468 0.000014059 -0.000098104 6 6 0.000032095 0.000023049 -0.000002747 7 1 0.000004189 -0.000002444 -0.000008129 8 1 0.000000551 -0.000009559 0.000032085 9 1 0.000008955 -0.000021025 0.000029404 10 6 0.000050570 -0.000010363 -0.000144643 11 6 0.000060925 0.000062371 -0.000013803 12 1 -0.000000154 0.000024414 -0.000023331 13 1 -0.000000658 0.000006470 -0.000002920 14 1 0.000012127 0.000002911 -0.000000112 15 8 -0.000248571 -0.000105054 0.000143015 16 8 -0.000091599 0.000055755 -0.000077628 17 16 -0.000278171 -0.000117838 0.000000989 18 1 0.000025554 -0.000002398 -0.000038158 19 1 0.000002466 0.000007372 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278171 RMS 0.000078672 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058145016 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.30286 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004846 0.121079 -0.667674 2 6 0 2.309362 1.215379 -0.303320 3 6 0 1.059537 1.125138 0.470669 4 6 0 0.662069 -0.221565 0.960703 5 6 0 1.446323 -1.369113 0.473191 6 6 0 2.546411 -1.210214 -0.287627 7 1 0 0.592189 3.206541 0.331085 8 1 0 3.920700 0.186873 -1.252483 9 1 0 2.636172 2.217953 -0.580331 10 6 0 0.316870 2.223773 0.686131 11 6 0 -0.362623 -0.413220 1.810767 12 1 0 1.091972 -2.358396 0.763186 13 1 0 3.127710 -2.059705 -0.644191 14 1 0 -0.948069 0.390844 2.232920 15 8 0 -2.375902 1.001901 -0.477211 16 8 0 -1.882251 -1.452810 -1.281532 17 16 0 -2.280012 -0.402802 -0.433417 18 1 0 -0.631618 2.217839 1.207387 19 1 0 -0.648604 -1.385281 2.183354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467426 1.472842 0.000000 4 C 2.873608 2.525102 1.487187 0.000000 5 C 2.439516 2.833267 2.524064 1.472953 0.000000 6 C 1.458403 2.437200 2.870484 2.467084 1.346954 7 H 4.042092 2.704788 2.137787 3.486145 4.656860 8 H 1.088631 2.134279 3.469272 3.960264 3.394345 9 H 2.130828 1.090272 2.187378 3.496158 3.923352 10 C 3.671420 2.442517 1.343494 2.484800 3.772246 11 C 4.215210 3.776401 2.486956 1.345115 2.444408 12 H 3.442999 3.923180 3.495945 2.188579 1.090112 13 H 2.184368 3.392943 3.957712 3.468982 2.133664 14 H 4.910373 4.209896 2.770415 2.141524 3.453579 15 O 5.455692 4.693347 3.565936 3.576833 4.597214 16 O 5.170847 5.064163 4.286040 3.607928 3.763703 17 S 5.315925 4.868037 3.782137 3.260714 3.954905 18 H 4.597405 3.454928 2.144004 2.772214 4.209883 19 H 4.872902 4.657954 3.486150 2.137047 2.704374 6 7 8 9 10 6 C 0.000000 7 H 4.869241 0.000000 8 H 2.184370 4.764983 0.000000 9 H 3.441811 2.446600 2.495413 0.000000 10 C 4.208482 1.080597 4.571080 2.642559 0.000000 11 C 3.674362 4.025393 5.300044 4.651150 2.946226 12 H 2.130239 5.604018 4.306160 5.013238 4.647903 13 H 1.089349 5.925654 2.458855 4.306280 5.293275 14 H 4.596513 3.730619 5.991206 4.909124 2.711505 15 O 5.399867 3.784619 6.396289 5.158517 3.177634 16 O 4.545299 5.516606 6.030228 5.863645 4.714350 17 S 4.895664 4.675613 6.282310 5.573043 3.859545 18 H 4.907799 1.800872 5.558722 3.724834 1.082301 19 H 4.042835 5.104438 5.929180 5.604552 4.024809 11 12 13 14 15 11 C 0.000000 12 H 2.645182 0.000000 13 H 4.573856 2.492821 0.000000 14 H 1.080499 3.725615 5.558321 0.000000 15 O 3.360164 4.985613 6.300084 3.123605 0.000000 16 O 3.598934 3.721150 5.086672 4.077147 2.629873 17 S 2.951754 4.077559 5.659790 3.084364 1.408653 18 H 2.712728 4.910195 5.988178 2.118908 2.712730 19 H 1.079588 2.448150 4.765544 1.801875 3.969988 16 17 18 19 16 O 0.000000 17 S 1.407135 0.000000 18 H 4.607870 3.503884 0.000000 19 H 3.678570 3.236395 3.732998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159267 0.6642300 0.5742861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7669328148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189371029E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 0.000143947 -0.000030444 0.000140127 2 6 0.000141212 0.000017977 0.000140784 3 6 0.000073861 0.000062844 -0.000036471 4 6 0.000034468 0.000023451 -0.000045555 5 6 0.000002478 0.000011928 -0.000098634 6 6 0.000034618 0.000024865 0.000002685 7 1 0.000002621 -0.000003104 -0.000009500 8 1 -0.000001805 -0.000009433 0.000033605 9 1 0.000006678 -0.000021004 0.000029382 10 6 0.000038717 -0.000026347 -0.000157411 11 6 0.000056622 0.000053755 -0.000018157 12 1 0.000001254 0.000024331 -0.000023275 13 1 0.000000417 0.000006206 -0.000002347 14 1 0.000011217 0.000002311 -0.000000679 15 8 -0.000220817 -0.000095143 0.000149621 16 8 -0.000092246 0.000061206 -0.000071629 17 16 -0.000263984 -0.000105165 0.000010870 18 1 0.000028297 -0.000004528 -0.000041160 19 1 0.000002445 0.000006295 -0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263984 RMS 0.000075628 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064864362 at pt 101 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56857 # 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 3.016864 0.121103 -0.657124 2 6 0 2.322381 1.216290 -0.293515 3 6 0 1.065003 1.126567 0.468294 4 6 0 0.664503 -0.219708 0.957074 5 6 0 1.445163 -1.368422 0.466459 6 6 0 2.549990 -1.210300 -0.287618 7 1 0 0.596075 3.206942 0.319642 8 1 0 3.938050 0.186159 -1.233572 9 1 0 2.655188 2.218989 -0.562692 10 6 0 0.318331 2.224404 0.673372 11 6 0 -0.358526 -0.409528 1.809413 12 1 0 1.084475 -2.357582 0.748874 13 1 0 3.129131 -2.060392 -0.646215 14 1 0 -0.940730 0.395743 2.233744 15 8 0 -2.388446 0.998455 -0.468073 16 8 0 -1.887342 -1.450285 -1.286465 17 16 0 -2.287781 -0.406087 -0.432586 18 1 0 -0.636161 2.217868 1.183741 19 1 0 -0.646411 -1.381177 2.181534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467242 1.472889 0.000000 4 C 2.873219 2.524801 1.487200 0.000000 5 C 2.439542 2.833338 2.523786 1.472982 0.000000 6 C 1.458472 2.437249 2.870112 2.466899 1.346950 7 H 4.041867 2.705326 2.137744 3.486106 4.655799 8 H 1.088627 2.134306 3.469166 3.959768 3.394305 9 H 2.130928 1.090240 2.187466 3.495677 3.923370 10 C 3.670991 2.442822 1.343437 2.484755 3.771070 11 C 4.214099 3.775295 2.486891 1.345029 2.444648 12 H 3.443085 3.923206 3.495483 2.188658 1.090088 13 H 2.184409 3.392917 3.957204 3.468868 2.133685 14 H 4.908675 4.208115 2.770178 2.141365 3.453703 15 O 5.479312 4.719090 3.580434 3.582662 4.601306 16 O 5.188117 5.081175 4.293680 3.613821 3.766303 17 S 5.335504 4.889278 3.794967 3.268314 3.958440 18 H 4.596716 3.455201 2.144006 2.772163 4.208074 19 H 4.871797 4.656869 3.486103 2.137009 2.704872 6 7 8 9 10 6 C 0.000000 7 H 4.868119 0.000000 8 H 2.184408 4.765123 0.000000 9 H 3.441912 2.448369 2.495638 0.000000 10 C 4.207256 1.080577 4.570912 2.643631 0.000000 11 C 3.673996 4.026106 5.298601 4.649565 2.947257 12 H 2.130329 5.602383 4.306228 5.013217 4.646211 13 H 1.089335 5.924024 2.458928 4.306355 5.291633 14 H 4.595843 3.732077 5.989048 4.906619 2.713669 15 O 5.412884 3.795427 6.424201 5.190077 3.183157 16 O 4.554690 5.516947 6.051110 5.884046 4.712674 17 S 4.906302 4.683636 6.305022 5.598294 3.864511 18 H 4.905996 1.800927 5.558295 3.725991 1.082393 19 H 4.042634 5.105022 5.927628 5.602904 4.025606 11 12 13 14 15 11 C 0.000000 12 H 2.646112 0.000000 13 H 4.573753 2.493033 0.000000 14 H 1.080499 3.726539 5.557925 0.000000 15 O 3.360050 4.980475 6.311255 3.123933 0.000000 16 O 3.606233 3.714498 5.093835 4.086046 2.630057 17 S 2.957803 4.071400 5.667919 3.093023 1.408592 18 H 2.715098 4.907590 5.985789 2.124950 2.699252 19 H 1.079562 2.449867 4.765734 1.801886 3.964562 16 17 18 19 16 O 0.000000 17 S 1.407058 0.000000 18 H 4.595947 3.496499 0.000000 19 H 3.683979 3.237054 3.734813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207748 0.6609687 0.5713201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6136151314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583200188E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 0.000141409 -0.000028468 0.000141859 2 6 0.000128335 0.000018721 0.000140480 3 6 0.000062547 0.000066550 -0.000042090 4 6 0.000031364 0.000019754 -0.000048330 5 6 0.000009398 0.000009999 -0.000098924 6 6 0.000037083 0.000026091 0.000008125 7 1 0.000001323 -0.000003758 -0.000010755 8 1 -0.000003972 -0.000009168 0.000034914 9 1 0.000004702 -0.000020632 0.000029174 10 6 0.000029140 -0.000041453 -0.000168890 11 6 0.000052405 0.000045835 -0.000022521 12 1 0.000002501 0.000023878 -0.000023076 13 1 0.000001399 0.000005849 -0.000001749 14 1 0.000010259 0.000001875 -0.000001211 15 8 -0.000196030 -0.000086408 0.000155802 16 8 -0.000093206 0.000066129 -0.000066503 17 16 -0.000251985 -0.000093575 0.000019802 18 1 0.000030913 -0.000006521 -0.000043647 19 1 0.000002416 0.000005302 -0.000002461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251985 RMS 0.000073401 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070793867 at pt 101 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.83430 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 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 2.820196 0.158069 -0.745412 2 6 0 1.974951 1.182615 -0.477206 3 6 0 0.802595 1.003751 0.369984 4 6 0 0.530966 -0.325823 0.897116 5 6 0 1.468289 -1.391814 0.561742 6 6 0 2.557485 -1.160581 -0.211049 7 1 0 -0.039891 2.944986 -0.031626 8 1 0 3.703815 0.290441 -1.365807 9 1 0 2.149337 2.180959 -0.879295 10 6 0 -0.104894 2.022125 0.532721 11 6 0 -0.648576 -0.611737 1.552311 12 1 0 1.255622 -2.383899 0.958735 13 1 0 3.261079 -1.956578 -0.455591 14 1 0 -1.201684 0.136531 2.108728 15 8 0 -1.709056 1.146982 -0.421578 16 8 0 -1.774289 -1.370078 -1.137662 17 16 0 -2.019368 -0.269252 -0.262471 18 1 0 -0.842486 2.051468 1.328379 19 1 0 -0.876738 -1.619059 1.877924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355016 0.000000 3 C 2.455606 1.457443 0.000000 4 C 2.858780 2.499847 1.455822 0.000000 5 C 2.436892 2.822021 2.493723 1.458557 0.000000 6 C 1.446858 2.429146 2.846325 2.455937 1.355368 7 H 4.056661 2.713684 2.153943 3.447700 4.629745 8 H 1.087748 2.138822 3.455266 3.945577 3.397500 9 H 2.135430 1.090311 2.181795 3.472566 3.912176 10 C 3.696550 2.459774 1.373720 2.459667 3.759086 11 C 4.231372 3.771144 2.472568 1.379255 2.463912 12 H 3.437093 3.911442 3.468146 2.182796 1.089524 13 H 2.179473 3.392509 3.935640 3.455820 2.137292 14 H 4.931744 4.227570 2.791493 2.164221 3.443510 15 O 4.647251 3.684599 2.637324 2.987609 4.184247 16 O 4.857817 4.583584 3.814236 3.247305 3.660977 17 S 4.882337 4.255421 3.159749 2.802150 3.755426 18 H 4.615279 3.457309 2.173136 2.779185 4.217061 19 H 4.869024 4.639843 3.460227 2.148505 2.698727 6 7 8 9 10 6 C 0.000000 7 H 4.861505 0.000000 8 H 2.180138 4.779329 0.000000 9 H 3.432058 2.468805 2.495427 0.000000 10 C 4.215575 1.083692 4.594498 2.664691 0.000000 11 C 3.699931 3.940766 5.317203 4.641139 2.876175 12 H 2.135357 5.572808 4.306883 5.001501 4.630933 13 H 1.090163 5.924650 2.464468 4.305195 5.304395 14 H 4.603826 3.717298 6.013319 4.933286 2.691135 15 O 4.855156 2.484148 5.560972 4.020672 2.061528 16 O 4.434722 4.780297 5.728786 5.298250 4.133292 17 S 4.663120 3.781924 5.855376 4.874639 3.089976 18 H 4.924113 1.814428 5.570341 3.720429 1.085344 19 H 4.045726 5.017690 5.928697 5.585653 3.957718 11 12 13 14 15 11 C 0.000000 12 H 2.668119 0.000000 13 H 4.596266 2.490939 0.000000 14 H 1.084174 3.703161 5.556355 0.000000 15 O 2.848499 4.812661 5.859648 2.771441 0.000000 16 O 3.013016 3.821396 5.115088 3.624472 2.617752 17 S 2.299956 4.085172 5.546844 2.540837 1.458537 18 H 2.679628 4.920485 6.007180 2.098797 2.152066 19 H 1.082950 2.444759 4.762430 1.800266 3.692079 16 17 18 19 16 O 0.000000 17 S 1.427530 0.000000 18 H 4.319328 3.049852 0.000000 19 H 3.156161 2.776486 3.711595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6665437 0.8141696 0.6909715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4341087155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.018725 -0.009106 -0.006762 Rot= 0.999990 0.002503 -0.001694 -0.003146 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558670483088E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028665 -0.000195028 0.000130561 2 6 -0.000414741 0.000049967 0.000202543 3 6 0.000165580 -0.000783481 -0.000273220 4 6 0.000354726 0.000144141 -0.000556962 5 6 -0.000202013 0.000171273 0.000191099 6 6 0.000145907 0.000238447 -0.000067019 7 1 -0.000148591 -0.000119035 -0.000115590 8 1 -0.000005210 0.000014189 0.000011254 9 1 -0.000023452 -0.000004811 0.000006003 10 6 -0.002474143 -0.000907011 -0.001330607 11 6 -0.001633463 0.000033756 -0.001476850 12 1 0.000002107 0.000010190 0.000010519 13 1 -0.000001210 0.000005622 0.000008956 14 1 0.000101895 -0.000097715 0.000042324 15 8 0.002444303 0.001308412 0.001167112 16 8 0.000264608 0.000309416 0.000132622 17 16 0.001239171 -0.000243201 0.001982594 18 1 0.000198606 0.000063902 0.000014364 19 1 -0.000042746 0.000000965 -0.000079702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474143 RMS 0.000726448 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 = 0.000006295 at pt 27 Maximum DWI gradient std dev = 0.084810344 at pt 37 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.26578 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820144 0.157426 -0.744455 2 6 0 1.972486 1.182429 -0.475931 3 6 0 0.801843 0.999335 0.367872 4 6 0 0.531841 -0.325239 0.893586 5 6 0 1.467568 -1.390534 0.562827 6 6 0 2.558135 -1.159227 -0.211115 7 1 0 -0.060419 2.932360 -0.050041 8 1 0 3.703582 0.292060 -1.364501 9 1 0 2.147097 2.180658 -0.877988 10 6 0 -0.122897 2.012951 0.520970 11 6 0 -0.660344 -0.611463 1.538791 12 1 0 1.255527 -2.382724 0.959624 13 1 0 3.260919 -1.956267 -0.454823 14 1 0 -1.197910 0.134338 2.113916 15 8 0 -1.693516 1.153643 -0.413682 16 8 0 -1.772558 -1.368197 -1.136930 17 16 0 -2.015259 -0.269099 -0.256080 18 1 0 -0.837352 2.053453 1.337766 19 1 0 -0.883012 -1.619379 1.867186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356931 0.000000 3 C 2.453491 1.454624 0.000000 4 C 2.855254 2.494814 1.450439 0.000000 5 C 2.436109 2.820301 2.488508 1.455968 0.000000 6 C 1.444532 2.428264 2.842390 2.453929 1.357139 7 H 4.059570 2.715942 2.157483 3.442841 4.625772 8 H 1.087679 2.139861 3.452744 3.942075 3.397863 9 H 2.136420 1.090229 2.181146 3.468003 3.910386 10 C 3.702130 2.464591 1.380580 2.456554 3.757000 11 C 4.232989 3.769476 2.470569 1.385467 2.467280 12 H 3.435735 3.909625 3.463282 2.182046 1.089426 13 H 2.178502 3.392922 3.931853 3.453452 2.138170 14 H 4.931082 4.225779 2.792114 2.166207 3.440332 15 O 4.634111 3.666643 2.619437 2.974602 4.173591 16 O 4.855355 4.579080 3.807516 3.243611 3.658974 17 S 4.878684 4.249398 3.151873 2.795104 3.749442 18 H 4.616042 3.455918 2.176883 2.780317 4.215951 19 H 4.867347 4.636183 3.456059 2.150466 2.697953 6 7 8 9 10 6 C 0.000000 7 H 4.860438 0.000000 8 H 2.179124 4.781913 0.000000 9 H 3.430525 2.474607 2.495224 0.000000 10 C 4.217416 1.084099 4.599827 2.671719 0.000000 11 C 3.704164 3.929756 5.318769 4.638802 2.865721 12 H 2.136438 5.567877 4.306855 4.999617 4.627573 13 H 1.090217 5.924003 2.465450 4.305092 5.306325 14 H 4.602929 3.715578 6.012394 4.932341 2.687437 15 O 4.844269 2.441941 5.547526 4.002580 2.019611 16 O 4.433476 4.754739 5.726810 5.293876 4.111226 17 S 4.659430 3.756753 5.852234 4.869629 3.064734 18 H 4.924397 1.817172 5.569994 3.719232 1.085929 19 H 4.046304 5.007070 5.927415 5.581919 3.947644 11 12 13 14 15 11 C 0.000000 12 H 2.672706 0.000000 13 H 4.599924 2.490808 0.000000 14 H 1.084419 3.699641 5.554296 0.000000 15 O 2.827578 4.805072 5.849758 2.770083 0.000000 16 O 2.994854 3.820222 5.113413 3.627097 2.624693 17 S 2.274769 4.079631 5.542932 2.539233 1.467158 18 H 2.678343 4.919634 6.007251 2.101288 2.147148 19 H 1.083199 2.445345 4.762078 1.798766 3.680887 16 17 18 19 16 O 0.000000 17 S 1.429271 0.000000 18 H 4.325092 3.053205 0.000000 19 H 3.143103 2.759257 3.711074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6748085 0.8172736 0.6928578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7669587323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000216 -0.000117 -0.000107 Rot= 1.000000 0.000021 0.000001 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622144577392E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043611 -0.000365611 0.000291408 2 6 -0.000840385 0.000042926 0.000476316 3 6 0.000148972 -0.001593577 -0.000680027 4 6 0.000616935 0.000243158 -0.001211417 5 6 -0.000358524 0.000414989 0.000408248 6 6 0.000296693 0.000490185 -0.000113787 7 1 -0.000441067 -0.000275386 -0.000379095 8 1 -0.000006342 0.000036368 0.000028862 9 1 -0.000052120 -0.000007763 0.000027826 10 6 -0.005727507 -0.002458655 -0.003296335 11 6 -0.003692735 0.000096672 -0.003675508 12 1 -0.000005111 0.000024382 0.000014942 13 1 -0.000007134 0.000008576 0.000014719 14 1 0.000173085 -0.000136187 0.000111182 15 8 0.006046398 0.003049079 0.003001906 16 8 0.000653335 0.000672554 0.000283148 17 16 0.002964669 -0.000336187 0.004805282 18 1 0.000310379 0.000102416 0.000109130 19 1 -0.000123151 -0.000007939 -0.000216800 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046398 RMS 0.001738360 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 = 0.000004435 at pt 68 Maximum DWI gradient std dev = 0.038606085 at pt 20 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53151 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820210 0.156482 -0.743497 2 6 0 1.970061 1.182346 -0.474396 3 6 0 0.801649 0.994611 0.365725 4 6 0 0.533298 -0.324529 0.889872 5 6 0 1.466733 -1.389156 0.564008 6 6 0 2.558939 -1.157768 -0.211358 7 1 0 -0.079098 2.920796 -0.066718 8 1 0 3.703276 0.293559 -1.363436 9 1 0 2.145054 2.180310 -0.876695 10 6 0 -0.141533 2.003889 0.509273 11 6 0 -0.672162 -0.611044 1.525827 12 1 0 1.255240 -2.381599 0.960179 13 1 0 3.260579 -1.956113 -0.454314 14 1 0 -1.192917 0.131858 2.120289 15 8 0 -1.678039 1.161316 -0.405824 16 8 0 -1.770869 -1.366718 -1.136333 17 16 0 -2.011524 -0.269344 -0.249953 18 1 0 -0.830572 2.056833 1.347719 19 1 0 -0.888014 -1.619478 1.858110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359251 0.000000 3 C 2.451004 1.451287 0.000000 4 C 2.851181 2.489214 1.444601 0.000000 5 C 2.435255 2.818553 2.482740 1.452900 0.000000 6 C 1.441766 2.427365 2.837927 2.451575 1.359282 7 H 4.062690 2.717989 2.161692 3.438347 4.622023 8 H 1.087621 2.141114 3.449770 3.938044 3.398337 9 H 2.137628 1.090137 2.180419 3.463053 3.908559 10 C 3.708674 2.470094 1.388826 2.453931 3.755298 11 C 4.235043 3.768087 2.469025 1.392718 2.470916 12 H 3.434166 3.907771 3.458022 2.181211 1.089323 13 H 2.177294 3.393488 3.927540 3.450647 2.139230 14 H 4.930219 4.223783 2.793050 2.168417 3.436456 15 O 4.621467 3.648806 2.602293 2.962529 4.163541 16 O 4.853088 4.574981 3.801303 3.240502 3.657011 17 S 4.875507 4.243913 3.144930 2.788973 3.743632 18 H 4.616571 3.453749 2.181003 2.782202 4.215051 19 H 4.865524 4.632429 3.451903 2.152791 2.696773 6 7 8 9 10 6 C 0.000000 7 H 4.859511 0.000000 8 H 2.177875 4.784371 0.000000 9 H 3.428810 2.480169 2.494955 0.000000 10 C 4.219944 1.084612 4.605955 2.679647 0.000000 11 C 3.709008 3.919416 5.320771 4.636861 2.855315 12 H 2.137731 5.563306 4.306801 4.997688 4.624586 13 H 1.090266 5.923506 2.466477 4.304973 5.308905 14 H 4.601754 3.715073 6.011256 4.931543 2.684265 15 O 4.834041 2.401536 5.534309 3.984484 1.976912 16 O 4.432435 4.731696 5.724890 5.289922 4.089468 17 S 4.656170 3.734279 5.849414 4.865260 3.039881 18 H 4.924751 1.819829 5.569136 3.717206 1.086541 19 H 4.046896 4.997339 5.926046 5.578266 3.937687 11 12 13 14 15 11 C 0.000000 12 H 2.677630 0.000000 13 H 4.603979 2.490625 0.000000 14 H 1.084653 3.695510 5.551741 0.000000 15 O 2.807903 4.798160 5.840434 2.770626 0.000000 16 O 2.977465 3.818728 5.111557 3.631163 2.633100 17 S 2.250343 4.074039 5.539136 2.539512 1.477260 18 H 2.678504 4.919399 6.007377 2.105632 2.143610 19 H 1.083487 2.445537 4.761455 1.796908 3.671832 16 17 18 19 16 O 0.000000 17 S 1.431019 0.000000 18 H 4.333056 3.059134 0.000000 19 H 3.132093 2.743914 3.712016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6825193 0.8201974 0.6945834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0737975430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749673780950E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 0.000095935 -0.000674639 0.000511426 2 6 -0.001379850 0.000058559 0.000927670 3 6 0.000255569 -0.002703691 -0.001206745 4 6 0.001095358 0.000373934 -0.002091819 5 6 -0.000577451 0.000768286 0.000719448 6 6 0.000535548 0.000849094 -0.000227844 7 1 -0.000765921 -0.000472208 -0.000667164 8 1 -0.000014701 0.000062449 0.000039623 9 1 -0.000087639 -0.000015807 0.000054047 10 6 -0.010321122 -0.004622056 -0.006027984 11 6 -0.006435260 0.000272436 -0.006571951 12 1 -0.000013428 0.000045749 0.000020562 13 1 -0.000019729 0.000007841 0.000017382 14 1 0.000295719 -0.000190557 0.000245383 15 8 0.010884347 0.005876547 0.005496241 16 8 0.001168438 0.000967170 0.000422403 17 16 0.004990684 -0.000793085 0.008424177 18 1 0.000492137 0.000191365 0.000282701 19 1 -0.000198634 -0.000001387 -0.000367557 ------------------------------------------------------------------- Cartesian Forces: Max 0.010884347 RMS 0.003116537 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 = 0.000004746 at pt 68 Maximum DWI gradient std dev = 0.017182327 at pt 11 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79728 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820371 0.155272 -0.742545 2 6 0 1.967671 1.182384 -0.472638 3 6 0 0.801961 0.989710 0.363528 4 6 0 0.535249 -0.323826 0.886051 5 6 0 1.465805 -1.387721 0.565297 6 6 0 2.559888 -1.156224 -0.211757 7 1 0 -0.095976 2.910304 -0.081687 8 1 0 3.702861 0.294940 -1.362657 9 1 0 2.143174 2.179932 -0.875470 10 6 0 -0.160691 1.994931 0.497632 11 6 0 -0.683964 -0.610503 1.513373 12 1 0 1.254906 -2.380538 0.960559 13 1 0 3.260100 -1.956085 -0.454014 14 1 0 -1.187064 0.129131 2.127301 15 8 0 -1.662681 1.169872 -0.398010 16 8 0 -1.769215 -1.365558 -1.135829 17 16 0 -2.008117 -0.269941 -0.244064 18 1 0 -0.822387 2.061327 1.357760 19 1 0 -0.892147 -1.619401 1.850213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361950 0.000000 3 C 2.448196 1.447472 0.000000 4 C 2.846690 2.483251 1.438590 0.000000 5 C 2.434364 2.816845 2.476606 1.449376 0.000000 6 C 1.438613 2.426493 2.833071 2.448925 1.361772 7 H 4.065958 2.719777 2.166377 3.434320 4.618524 8 H 1.087582 2.142563 3.446396 3.933615 3.398937 9 H 2.139046 1.090036 2.179587 3.457916 3.906762 10 C 3.716062 2.476203 1.398268 2.451904 3.753984 11 C 4.237445 3.766941 2.467954 1.400784 2.474756 12 H 3.432430 3.905956 3.452561 2.180257 1.089218 13 H 2.175876 3.394216 3.922822 3.447442 2.140451 14 H 4.929121 4.221536 2.794228 2.170768 3.431968 15 O 4.609325 3.631140 2.585896 2.951413 4.154114 16 O 4.850968 4.571230 3.795563 3.237862 3.655088 17 S 4.872740 4.238913 3.138857 2.783662 3.737998 18 H 4.616711 3.450698 2.185261 2.784715 4.214232 19 H 4.863604 4.628627 3.447853 2.155361 2.695296 6 7 8 9 10 6 C 0.000000 7 H 4.858722 0.000000 8 H 2.176427 4.786666 0.000000 9 H 3.426967 2.485423 2.494628 0.000000 10 C 4.223099 1.085222 4.612774 2.688388 0.000000 11 C 3.714359 3.909735 5.323120 4.635279 2.844966 12 H 2.139217 5.559151 4.306738 4.995789 4.622006 13 H 1.090304 5.923142 2.467545 4.304856 5.312059 14 H 4.600324 3.715510 6.009880 4.930811 2.681505 15 O 4.824469 2.362992 5.521331 3.966450 1.933616 16 O 4.431575 4.711044 5.722964 5.286310 4.067975 17 S 4.653302 3.714378 5.846847 4.861458 3.015417 18 H 4.925018 1.822207 5.567644 3.714288 1.087230 19 H 4.047567 4.988422 5.924637 5.574716 3.927836 11 12 13 14 15 11 C 0.000000 12 H 2.682879 0.000000 13 H 4.608345 2.490378 0.000000 14 H 1.084932 3.690927 5.548746 0.000000 15 O 2.789446 4.792018 5.831682 2.772463 0.000000 16 O 2.960768 3.817110 5.109560 3.636070 2.642750 17 S 2.226645 4.068545 5.535457 2.541015 1.488652 18 H 2.679936 4.919663 6.007398 2.111531 2.140915 19 H 1.083825 2.445537 4.760669 1.794748 3.664461 16 17 18 19 16 O 0.000000 17 S 1.432723 0.000000 18 H 4.342580 3.067019 0.000000 19 H 3.122519 2.729913 3.714181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6897119 0.8229539 0.6961551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3581410151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.960158696785E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189587 -0.001149435 0.000787544 2 6 -0.002020642 0.000128354 0.001560100 3 6 0.000531270 -0.004060438 -0.001904004 4 6 0.001820098 0.000462066 -0.003190654 5 6 -0.000868472 0.001211394 0.001145828 6 6 0.000887327 0.001322990 -0.000414528 7 1 -0.001097824 -0.000680976 -0.000955706 8 1 -0.000029865 0.000091390 0.000042818 9 1 -0.000127579 -0.000027195 0.000081635 10 6 -0.016174890 -0.007290079 -0.009414200 11 6 -0.009764615 0.000515531 -0.009959597 12 1 -0.000023796 0.000068948 0.000021769 13 1 -0.000039672 0.000002729 0.000014696 14 1 0.000468498 -0.000263504 0.000432727 15 8 0.016819433 0.009911268 0.008536957 16 8 0.001801146 0.001167060 0.000541873 17 16 0.007138651 -0.001761473 0.012688166 18 1 0.000756296 0.000343243 0.000501797 19 1 -0.000264952 0.000008127 -0.000517220 ------------------------------------------------------------------- Cartesian Forces: Max 0.016819433 RMS 0.004822101 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 = 0.000003834 at pt 69 Maximum DWI gradient std dev = 0.009228199 at pt 15 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06307 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820608 0.153853 -0.741589 2 6 0 1.965317 1.182541 -0.470705 3 6 0 0.802626 0.984811 0.361223 4 6 0 0.537512 -0.323272 0.882195 5 6 0 1.464807 -1.386263 0.566681 6 6 0 2.560967 -1.154620 -0.212269 7 1 0 -0.111285 2.900761 -0.095140 8 1 0 3.702349 0.296232 -1.362126 9 1 0 2.141422 2.179543 -0.874333 10 6 0 -0.180247 1.986021 0.486029 11 6 0 -0.695643 -0.609896 1.501380 12 1 0 1.254573 -2.379566 0.960802 13 1 0 3.259512 -1.956157 -0.453877 14 1 0 -1.180684 0.126178 2.134499 15 8 0 -1.647411 1.179194 -0.390247 16 8 0 -1.767574 -1.364636 -1.135391 17 16 0 -2.004989 -0.270831 -0.238359 18 1 0 -0.813055 2.066695 1.367426 19 1 0 -0.895704 -1.619245 1.843108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364954 0.000000 3 C 2.445187 1.443278 0.000000 4 C 2.841980 2.477184 1.432752 0.000000 5 C 2.433459 2.815215 2.470362 1.445467 0.000000 6 C 1.435164 2.425678 2.828042 2.446091 1.364546 7 H 4.069324 2.721324 2.171259 3.430818 4.615263 8 H 1.087568 2.144168 3.442741 3.928989 3.399658 9 H 2.140638 1.089926 2.178614 3.452825 3.905035 10 C 3.724113 2.482814 1.408559 2.450502 3.753000 11 C 4.240076 3.765988 2.467358 1.409332 2.478701 12 H 3.430570 3.904226 3.447141 2.179151 1.089119 13 H 2.174295 3.395093 3.917904 3.443935 2.141794 14 H 4.927776 4.219041 2.795581 2.173124 3.426974 15 O 4.597604 3.613625 2.570053 2.941157 4.145260 16 O 4.848949 4.567756 3.790209 3.235508 3.653191 17 S 4.870317 4.234336 3.133502 2.778975 3.732528 18 H 4.616321 3.446709 2.189370 2.787728 4.213404 19 H 4.861636 4.624843 3.444040 2.158010 2.693615 6 7 8 9 10 6 C 0.000000 7 H 4.858062 0.000000 8 H 2.174833 4.788802 0.000000 9 H 3.425053 2.490379 2.494252 0.000000 10 C 4.226760 1.085939 4.620131 2.697811 0.000000 11 C 3.720057 3.900649 5.325699 4.633996 2.834670 12 H 2.140853 5.555397 4.306680 4.993965 4.619790 13 H 1.090322 5.922890 2.468660 4.304756 5.315650 14 H 4.598664 3.716613 6.008270 4.930087 2.679056 15 O 4.815476 2.326062 5.508548 3.948455 1.889815 16 O 4.430861 4.692444 5.721010 5.282955 4.046667 17 S 4.650776 3.696704 5.844495 4.858139 2.991288 18 H 4.925072 1.824074 5.565417 3.710411 1.088032 19 H 4.048335 4.980218 5.923231 5.571302 3.918097 11 12 13 14 15 11 C 0.000000 12 H 2.688364 0.000000 13 H 4.612885 2.490055 0.000000 14 H 1.085315 3.686026 5.545372 0.000000 15 O 2.772175 4.786608 5.823433 2.775071 0.000000 16 O 2.944695 3.815426 5.107441 3.641311 2.653441 17 S 2.203643 4.063187 5.531884 2.543138 1.501167 18 H 2.682512 4.920332 6.007186 2.118764 2.138510 19 H 1.084245 2.445453 4.759776 1.792379 3.658442 16 17 18 19 16 O 0.000000 17 S 1.434379 0.000000 18 H 4.353072 3.076245 0.000000 19 H 3.113911 2.716844 3.717426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6964380 0.8255709 0.6975910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6248806935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126737716526E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315653 -0.001730367 0.001104227 2 6 -0.002695779 0.000268206 0.002308150 3 6 0.000889586 -0.005422607 -0.002778559 4 6 0.002641293 0.000378016 -0.004372795 5 6 -0.001199396 0.001677858 0.001651829 6 6 0.001328308 0.001856734 -0.000640743 7 1 -0.001403945 -0.000876293 -0.001214345 8 1 -0.000050768 0.000121677 0.000038735 9 1 -0.000167618 -0.000039071 0.000106954 10 6 -0.022734233 -0.010255099 -0.013159840 11 6 -0.013294623 0.000768757 -0.013489358 12 1 -0.000031658 0.000088865 0.000019115 13 1 -0.000064309 -0.000006401 0.000007694 14 1 0.000659851 -0.000351701 0.000623829 15 8 0.023331400 0.014804251 0.011841296 16 8 0.002511029 0.001310738 0.000657559 17 16 0.009220086 -0.003147739 0.017256124 18 1 0.001075626 0.000538761 0.000708640 19 1 -0.000330504 0.000015417 -0.000668512 ------------------------------------------------------------------- Cartesian Forces: Max 0.023331400 RMS 0.006702790 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 = 0.000001516 at pt 71 Maximum DWI gradient std dev = 0.005911640 at pt 12 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32888 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820897 0.152308 -0.740617 2 6 0 1.963015 1.182808 -0.468652 3 6 0 0.803443 0.980101 0.358757 4 6 0 0.539870 -0.322995 0.878377 5 6 0 1.463779 -1.384819 0.568135 6 6 0 2.562148 -1.152993 -0.212838 7 1 0 -0.125329 2.891973 -0.107341 8 1 0 3.701757 0.297475 -1.361787 9 1 0 2.139767 2.179162 -0.873278 10 6 0 -0.200065 1.977055 0.474419 11 6 0 -0.707106 -0.609267 1.489747 12 1 0 1.254286 -2.378699 0.960951 13 1 0 3.258844 -1.956306 -0.453853 14 1 0 -1.174128 0.123027 2.141440 15 8 0 -1.632178 1.189141 -0.382520 16 8 0 -1.765925 -1.363858 -1.134987 17 16 0 -2.002068 -0.271943 -0.232762 18 1 0 -0.802886 2.072664 1.376287 19 1 0 -0.899002 -1.619092 1.836387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368158 0.000000 3 C 2.442127 1.438854 0.000000 4 C 2.837277 2.471289 1.427422 0.000000 5 C 2.432563 2.813693 2.464291 1.441294 0.000000 6 C 1.431542 2.424946 2.823092 2.443206 1.367507 7 H 4.072721 2.722678 2.176034 3.427849 4.612211 8 H 1.087584 2.145863 3.438963 3.924391 3.400479 9 H 2.142352 1.089810 2.177480 3.448007 3.903408 10 C 3.732589 2.489805 1.419269 2.449676 3.752247 11 C 4.242797 3.765157 2.467182 1.417982 2.482658 12 H 3.428644 3.902613 3.442010 2.177873 1.089031 13 H 2.172622 3.396090 3.913031 3.440257 2.143202 14 H 4.926189 4.216323 2.797020 2.175328 3.421614 15 O 4.586189 3.596231 2.554495 2.931588 4.136903 16 O 4.846981 4.564483 3.785111 3.233222 3.651309 17 S 4.868152 4.230110 3.128642 2.774650 3.727201 18 H 4.615285 3.441781 2.193025 2.791073 4.212490 19 H 4.859677 4.621146 3.440569 2.160556 2.691855 6 7 8 9 10 6 C 0.000000 7 H 4.857511 0.000000 8 H 2.173165 4.790788 0.000000 9 H 3.423133 2.495079 2.493832 0.000000 10 C 4.230761 1.086787 4.627835 2.707757 0.000000 11 C 3.725917 3.892022 5.328367 4.632916 2.824366 12 H 2.142578 5.551988 4.306638 4.992251 4.617839 13 H 1.090315 5.922712 2.469827 4.304689 5.319499 14 H 4.596805 3.718071 6.006437 4.929312 2.676784 15 O 4.806948 2.290406 5.495898 3.930465 1.845562 16 O 4.430241 4.675437 5.719004 5.279764 4.025395 17 S 4.648517 3.680794 5.842307 4.855201 2.967374 18 H 4.924798 1.825241 5.562388 3.705549 1.088991 19 H 4.049214 4.972561 5.921868 5.568046 3.908419 11 12 13 14 15 11 C 0.000000 12 H 2.693988 0.000000 13 H 4.617451 2.489646 0.000000 14 H 1.085849 3.680949 5.541698 0.000000 15 O 2.755978 4.781848 5.815585 2.777910 0.000000 16 O 2.929119 3.813729 5.105217 3.646371 2.664938 17 S 2.181227 4.057981 5.528396 2.545254 1.514600 18 H 2.686038 4.921290 6.006636 2.127055 2.135824 19 H 1.084772 2.445412 4.758844 1.789898 3.653392 16 17 18 19 16 O 0.000000 17 S 1.435985 0.000000 18 H 4.363900 3.086140 0.000000 19 H 3.105763 2.704245 3.721558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7027961 0.8280886 0.6989188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8807300720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167424094800E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449634 -0.002287549 0.001432048 2 6 -0.003295994 0.000463553 0.003053621 3 6 0.001131955 -0.006472102 -0.003779434 4 6 0.003291362 0.000025525 -0.005443238 5 6 -0.001497412 0.002075915 0.002161316 6 6 0.001792307 0.002351815 -0.000841175 7 1 -0.001652575 -0.001037389 -0.001417518 8 1 -0.000074544 0.000151529 0.000030227 9 1 -0.000202568 -0.000047707 0.000127654 10 6 -0.029088397 -0.013241024 -0.016825481 11 6 -0.016488573 0.000974137 -0.016767440 12 1 -0.000031990 0.000100854 0.000015094 13 1 -0.000088839 -0.000017980 -0.000001030 14 1 0.000824794 -0.000445162 0.000759460 15 8 0.029628822 0.019865638 0.015001142 16 8 0.003238095 0.001465370 0.000787102 17 16 0.011074006 -0.004678848 0.021697213 18 1 0.001395814 0.000737477 0.000836651 19 1 -0.000405893 0.000015946 -0.000826212 ------------------------------------------------------------------- Cartesian Forces: Max 0.029628822 RMS 0.008525005 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 = 0.000003358 at pt 27 Maximum DWI gradient std dev = 0.004610250 at pt 12 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59470 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821217 0.150721 -0.739619 2 6 0 1.960787 1.183166 -0.466526 3 6 0 0.804210 0.975721 0.356086 4 6 0 0.542119 -0.323074 0.874643 5 6 0 1.462764 -1.383424 0.569634 6 6 0 2.563403 -1.151378 -0.213413 7 1 0 -0.138380 2.883747 -0.118555 8 1 0 3.701101 0.298705 -1.361580 9 1 0 2.138186 2.178812 -0.872284 10 6 0 -0.220015 1.967924 0.462752 11 6 0 -0.718288 -0.608651 1.478343 12 1 0 1.254088 -2.377946 0.961049 13 1 0 3.258130 -1.956511 -0.453896 14 1 0 -1.167702 0.119709 2.147758 15 8 0 -1.616941 1.199572 -0.374819 16 8 0 -1.764240 -1.363130 -1.134588 17 16 0 -1.999279 -0.273207 -0.227188 18 1 0 -0.792203 2.078961 1.383994 19 1 0 -0.902322 -1.619005 1.829685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371445 0.000000 3 C 2.439162 1.434362 0.000000 4 C 2.832775 2.465788 1.422835 0.000000 5 C 2.431695 2.812302 2.458630 1.436998 0.000000 6 C 1.427874 2.424316 2.818446 2.440399 1.370553 7 H 4.076073 2.723888 2.180442 3.425379 4.609341 8 H 1.087626 2.147577 3.435215 3.920009 3.401368 9 H 2.144128 1.089688 2.176192 3.443634 3.901903 10 C 3.741259 2.497058 1.429994 2.449321 3.751627 11 C 4.245480 3.764382 2.467326 1.426406 2.486567 12 H 3.426707 3.901142 3.437360 2.176434 1.088955 13 H 2.170935 3.397180 3.908424 3.436547 2.144617 14 H 4.924367 4.213415 2.798443 2.177238 3.416027 15 O 4.574977 3.578941 2.538958 2.922524 4.128977 16 O 4.845014 4.561333 3.780115 3.230792 3.649431 17 S 4.866157 4.226159 3.124032 2.770418 3.721995 18 H 4.613529 3.435961 2.195967 2.794571 4.211434 19 H 4.857777 4.617590 3.437491 2.162857 2.690141 6 7 8 9 10 6 C 0.000000 7 H 4.857043 0.000000 8 H 2.171494 4.792616 0.000000 9 H 3.421270 2.499559 2.493374 0.000000 10 C 4.234934 1.087802 4.635691 2.718070 0.000000 11 C 3.731768 3.883712 5.330991 4.631937 2.813972 12 H 2.144326 5.548867 4.306615 4.990669 4.616044 13 H 1.090283 5.922570 2.471055 4.304674 5.323432 14 H 4.594773 3.719621 6.004394 4.928433 2.674557 15 O 4.798781 2.255717 5.483323 3.912462 1.800915 16 O 4.429661 4.659582 5.716920 5.276655 4.004004 17 S 4.646444 3.666211 5.840228 4.852541 2.943546 18 H 4.924114 1.825601 5.558532 3.699722 1.090145 19 H 4.050207 4.965282 5.920582 5.564956 3.898732 11 12 13 14 15 11 C 0.000000 12 H 2.699679 0.000000 13 H 4.621924 2.489148 0.000000 14 H 1.086553 3.675817 5.537805 0.000000 15 O 2.740704 4.777655 5.808049 2.780524 0.000000 16 O 2.913873 3.812066 5.102906 3.650817 2.677010 17 S 2.159234 4.052928 5.524967 2.546816 1.528743 18 H 2.690284 4.922419 6.005671 2.136119 2.132356 19 H 1.085414 2.445532 4.757942 1.787379 3.648958 16 17 18 19 16 O 0.000000 17 S 1.437550 0.000000 18 H 4.374483 3.096067 0.000000 19 H 3.097627 2.691693 3.726355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7089044 0.8305483 0.7001680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1325771962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217067175333E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564350 -0.002687839 0.001740945 2 6 -0.003725589 0.000679797 0.003677739 3 6 0.001071715 -0.007003973 -0.004814082 4 6 0.003545112 -0.000587368 -0.006256682 5 6 -0.001688910 0.002327165 0.002593937 6 6 0.002203560 0.002716972 -0.000951793 7 1 -0.001819202 -0.001151061 -0.001550336 8 1 -0.000097480 0.000179308 0.000021661 9 1 -0.000228207 -0.000050158 0.000143602 10 6 -0.034320751 -0.015946045 -0.019972186 11 6 -0.018910401 0.001086948 -0.019489109 12 1 -0.000021604 0.000102595 0.000013065 13 1 -0.000108129 -0.000029631 -0.000008306 14 1 0.000925980 -0.000531899 0.000800431 15 8 0.034912539 0.024340595 0.017610029 16 8 0.003924259 0.001699468 0.000945556 17 16 0.012610883 -0.006049292 0.025641913 18 1 0.001658717 0.000897222 0.000843685 19 1 -0.000496843 0.000007196 -0.000990072 ------------------------------------------------------------------- Cartesian Forces: Max 0.034912539 RMS 0.010061169 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.003853429 at pt 25 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.86053 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821553 0.149165 -0.738583 2 6 0 1.958647 1.183601 -0.464364 3 6 0 0.804755 0.971738 0.353180 4 6 0 0.544103 -0.323541 0.871002 5 6 0 1.461801 -1.382109 0.571158 6 6 0 2.564708 -1.149806 -0.213948 7 1 0 -0.150617 2.875941 -0.129000 8 1 0 3.700394 0.299957 -1.361449 9 1 0 2.136664 2.178512 -0.871318 10 6 0 -0.239967 1.958559 0.450998 11 6 0 -0.729176 -0.608078 1.467030 12 1 0 1.254019 -2.377310 0.961137 13 1 0 3.257402 -1.956754 -0.453970 14 1 0 -1.161634 0.116239 2.153198 15 8 0 -1.601691 1.210361 -0.367146 16 8 0 -1.762494 -1.362368 -1.134163 17 16 0 -1.996548 -0.274566 -0.221552 18 1 0 -0.781294 2.085352 1.390304 19 1 0 -0.905882 -1.619025 1.822720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374721 0.000000 3 C 2.436400 1.429941 0.000000 4 C 2.828602 2.460815 1.419093 0.000000 5 C 2.430874 2.811055 2.453532 1.432704 0.000000 6 C 1.424267 2.423800 2.814252 2.437760 1.373594 7 H 4.079300 2.724973 2.184313 3.423350 4.606637 8 H 1.087687 2.149249 3.431613 3.915962 3.402296 9 H 2.145912 1.089565 2.174783 3.439796 3.900539 10 C 3.749922 2.504466 1.440426 2.449316 3.751069 11 C 4.248038 3.763614 2.467676 1.434382 2.490400 12 H 3.424805 3.899825 3.433303 2.174873 1.088890 13 H 2.169301 3.398338 3.904233 3.432918 2.145994 14 H 4.922323 4.210350 2.799756 2.178755 3.410324 15 O 4.563901 3.561765 2.523250 2.913811 4.121444 16 O 4.843006 4.558231 3.775050 3.228039 3.647545 17 S 4.864254 4.222413 3.119437 2.766041 3.716883 18 H 4.611018 3.429319 2.198026 2.798057 4.210198 19 H 4.855980 4.614216 3.434804 2.164834 2.688579 6 7 8 9 10 6 C 0.000000 7 H 4.856629 0.000000 8 H 2.169874 4.794258 0.000000 9 H 3.419511 2.503817 2.492880 0.000000 10 C 4.239138 1.089023 4.643530 2.728604 0.000000 11 C 3.737490 3.875620 5.333472 4.630983 2.803439 12 H 2.146042 5.545993 4.306613 4.989235 4.614325 13 H 1.090230 5.922427 2.472348 4.304726 5.327310 14 H 4.592590 3.721094 6.002151 4.927418 2.672284 15 O 4.790902 2.221820 5.470794 3.894459 1.755976 16 O 4.429069 4.644541 5.714730 5.273553 3.982383 17 S 4.644476 3.652632 5.838202 4.850076 2.919717 18 H 4.922967 1.825122 5.553856 3.692979 1.091516 19 H 4.051318 4.958262 5.919393 5.562034 3.888981 11 12 13 14 15 11 C 0.000000 12 H 2.705397 0.000000 13 H 4.626227 2.488562 0.000000 14 H 1.087419 3.670719 5.533761 0.000000 15 O 2.726207 4.773971 5.800771 2.782605 0.000000 16 O 2.898776 3.810478 5.100521 3.654320 2.689443 17 S 2.137468 4.048021 5.521573 2.547400 1.543411 18 H 2.695027 4.923620 6.004252 2.145711 2.127743 19 H 1.086165 2.445914 4.757133 1.784871 3.644872 16 17 18 19 16 O 0.000000 17 S 1.439081 0.000000 18 H 4.384343 3.105501 0.000000 19 H 3.089144 2.678837 3.731611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148772 0.8329864 0.7013641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3863313447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273605496610E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.21D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642078 -0.002853731 0.002011637 2 6 -0.003943012 0.000881687 0.004106068 3 6 0.000635901 -0.007014025 -0.005785760 4 6 0.003325930 -0.001356383 -0.006775470 5 6 -0.001735739 0.002394474 0.002898232 6 6 0.002509795 0.002906470 -0.000937292 7 1 -0.001888814 -0.001209780 -0.001609976 8 1 -0.000116187 0.000203855 0.000017134 9 1 -0.000242425 -0.000045413 0.000156367 10 6 -0.037781174 -0.018077115 -0.022268568 11 6 -0.020371027 0.001081499 -0.021500210 12 1 -0.000000028 0.000094440 0.000015870 13 1 -0.000118414 -0.000038820 -0.000011538 14 1 0.000947573 -0.000602756 0.000740994 15 8 0.038578987 0.027653114 0.019357925 16 8 0.004530974 0.002055013 0.001139946 17 16 0.013802141 -0.007051945 0.028869131 18 1 0.001824186 0.000991035 0.000728244 19 1 -0.000600743 -0.000011618 -0.001152735 ------------------------------------------------------------------- Cartesian Forces: Max 0.038578987 RMS 0.011154841 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 = 0.000006624 at pt 28 Maximum DWI gradient std dev = 0.003236349 at pt 24 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12636 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821894 0.147697 -0.737491 2 6 0 1.956597 1.184100 -0.462190 3 6 0 0.804948 0.968149 0.350006 4 6 0 0.545718 -0.324394 0.867421 5 6 0 1.460916 -1.380897 0.572695 6 6 0 2.566048 -1.148292 -0.214405 7 1 0 -0.162118 2.868476 -0.138848 8 1 0 3.699648 0.301260 -1.361339 9 1 0 2.135194 2.178281 -0.870344 10 6 0 -0.259787 1.948944 0.439146 11 6 0 -0.739805 -0.607576 1.455665 12 1 0 1.254114 -2.376793 0.961258 13 1 0 3.256691 -1.957019 -0.454041 14 1 0 -1.156082 0.112612 2.157602 15 8 0 -1.586456 1.221399 -0.359528 16 8 0 -1.760654 -1.361496 -1.133686 17 16 0 -1.993812 -0.275982 -0.215763 18 1 0 -0.770391 2.091657 1.395079 19 1 0 -0.909852 -1.619192 1.815269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377919 0.000000 3 C 2.433899 1.425690 0.000000 4 C 2.824817 2.456419 1.416187 0.000000 5 C 2.430113 2.809963 2.449062 1.428513 0.000000 6 C 1.420797 2.423403 2.810580 2.435342 1.376571 7 H 4.082320 2.725917 2.187564 3.421700 4.604097 8 H 1.087758 2.150838 3.428225 3.912299 3.403242 9 H 2.147668 1.089442 2.173299 3.436516 3.899329 10 C 3.758421 2.511922 1.450367 2.449556 3.750533 11 C 4.250421 3.762825 2.468128 1.441802 2.494161 12 H 3.422971 3.898672 3.429872 2.173240 1.088833 13 H 2.167769 3.399550 3.900532 3.429446 2.147303 14 H 4.920070 4.207156 2.800890 2.179831 3.404582 15 O 4.552938 3.544736 2.507267 2.905348 4.114300 16 O 4.840907 4.555098 3.769734 3.224804 3.645631 17 S 4.862379 4.218802 3.114645 2.761312 3.711826 18 H 4.607749 3.421925 2.199123 2.801405 4.208762 19 H 4.854318 4.611050 3.432472 2.166472 2.687251 6 7 8 9 10 6 C 0.000000 7 H 4.856236 0.000000 8 H 2.168341 4.795656 0.000000 9 H 3.417892 2.507807 2.492348 0.000000 10 C 4.243271 1.090484 4.651208 2.739215 0.000000 11 C 3.743017 3.867704 5.335751 4.630005 2.792763 12 H 2.147689 5.543356 4.306629 4.987963 4.612646 13 H 1.090161 5.922247 2.473706 4.304855 5.331037 14 H 4.590267 3.722423 5.999720 4.926251 2.669935 15 O 4.783282 2.188676 5.458312 3.876498 1.710922 16 O 4.428418 4.630084 5.712397 5.270390 3.960482 17 S 4.642548 3.639867 5.836183 4.847739 2.895866 18 H 4.921335 1.823836 5.548388 3.685386 1.093111 19 H 4.052555 4.951449 5.918315 5.559283 3.879161 11 12 13 14 15 11 C 0.000000 12 H 2.711140 0.000000 13 H 4.630330 2.487890 0.000000 14 H 1.088426 3.665709 5.529612 0.000000 15 O 2.712360 4.770776 5.793734 2.783986 0.000000 16 O 2.883620 3.808995 5.098070 3.656648 2.702038 17 S 2.115694 4.043243 5.518192 2.546696 1.558446 18 H 2.700086 4.924822 6.002367 2.155648 2.121782 19 H 1.087013 2.446639 4.756467 1.782404 3.640947 16 17 18 19 16 O 0.000000 17 S 1.440585 0.000000 18 H 4.393124 3.114046 0.000000 19 H 3.080033 2.665385 3.737166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7208182 0.8354339 0.7025265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6466451877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334357679373E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677648 -0.002772711 0.002237323 2 6 -0.003959071 0.001043937 0.004315458 3 6 -0.000125571 -0.006640343 -0.006621036 4 6 0.002690546 -0.002146751 -0.007046225 5 6 -0.001640306 0.002281639 0.003057728 6 6 0.002690773 0.002921698 -0.000793660 7 1 -0.001855016 -0.001209401 -0.001601587 8 1 -0.000128351 0.000224355 0.000019600 9 1 -0.000245023 -0.000034120 0.000168152 10 6 -0.039120043 -0.019366145 -0.023503408 11 6 -0.020893335 0.000948152 -0.022767452 12 1 0.000030996 0.000078648 0.000025218 13 1 -0.000117669 -0.000043419 -0.000009093 14 1 0.000893610 -0.000653638 0.000600598 15 8 0.040250544 0.029466539 0.020042064 16 8 0.005042465 0.002540742 0.001367826 17 16 0.014639009 -0.007610894 0.031290320 18 1 0.001877294 0.001011494 0.000521093 19 1 -0.000708498 -0.000039782 -0.001302919 ------------------------------------------------------------------- Cartesian Forces: Max 0.040250544 RMS 0.011725401 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 = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002855710 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39219 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822235 0.146358 -0.736320 2 6 0 1.954626 1.184656 -0.460009 3 6 0 0.804691 0.964897 0.346520 4 6 0 0.546891 -0.325618 0.863831 5 6 0 1.460130 -1.379806 0.574244 6 6 0 2.567421 -1.146842 -0.214750 7 1 0 -0.172875 2.861327 -0.148241 8 1 0 3.698871 0.302646 -1.361193 9 1 0 2.133768 2.178137 -0.869315 10 6 0 -0.279319 1.939126 0.427208 11 6 0 -0.750261 -0.607181 1.444078 12 1 0 1.254412 -2.376398 0.961455 13 1 0 3.256032 -1.957284 -0.454076 14 1 0 -1.151147 0.108796 2.160879 15 8 0 -1.571306 1.232590 -0.352025 16 8 0 -1.758677 -1.360436 -1.133127 17 16 0 -1.991009 -0.277432 -0.209715 18 1 0 -0.759656 2.097753 1.398270 19 1 0 -0.914370 -1.619551 1.807131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380998 0.000000 3 C 2.431673 1.421666 0.000000 4 C 2.821424 2.452590 1.414037 0.000000 5 C 2.429421 2.809034 2.445218 1.424492 0.000000 6 C 1.417509 2.423129 2.807434 2.433164 1.379448 7 H 4.085043 2.726662 2.190175 3.420376 4.601727 8 H 1.087834 2.152316 3.425076 3.909019 3.404192 9 H 2.149372 1.089324 2.171785 3.433768 3.898283 10 C 3.766624 2.519304 1.459695 2.449965 3.750015 11 C 4.252610 3.762000 2.468591 1.448644 2.497877 12 H 3.421228 3.897687 3.427046 2.171592 1.088782 13 H 2.166368 3.400806 3.897329 3.426172 2.148532 14 H 4.917615 4.203850 2.801804 2.180454 3.398839 15 O 4.542113 3.527912 2.490981 2.897081 4.107577 16 O 4.838661 4.551835 3.763959 3.220921 3.643653 17 S 4.860476 4.215256 3.109456 2.756040 3.706774 18 H 4.603734 3.413836 2.199255 2.804536 4.207123 19 H 4.852813 4.608106 3.430441 2.167800 2.686212 6 7 8 9 10 6 C 0.000000 7 H 4.855828 0.000000 8 H 2.166917 4.796720 0.000000 9 H 3.416430 2.511433 2.491778 0.000000 10 C 4.247262 1.092211 4.658588 2.749743 0.000000 11 C 3.748327 3.859974 5.337800 4.628975 2.781994 12 H 2.149245 5.540968 4.306663 4.986859 4.611019 13 H 1.090082 5.921989 2.475127 4.305068 5.334546 14 H 4.587808 3.723637 5.997103 4.924928 2.667547 15 O 4.775940 2.156368 5.445915 3.858656 1.666022 16 O 4.427659 4.616064 5.709876 5.267088 3.938306 17 S 4.640601 3.627837 5.834134 4.845480 2.872052 18 H 4.919215 1.821826 5.542158 3.676997 1.094919 19 H 4.053927 4.944851 5.917357 5.556702 3.869322 11 12 13 14 15 11 C 0.000000 12 H 2.716941 0.000000 13 H 4.634237 2.487140 0.000000 14 H 1.089557 3.660808 5.525387 0.000000 15 O 2.699048 4.768092 5.786960 2.784625 0.000000 16 O 2.868150 3.807645 5.095551 3.657624 2.714592 17 S 2.093614 4.038570 5.514803 2.544456 1.573712 18 H 2.705339 4.925983 6.000022 2.165823 2.114431 19 H 1.087948 2.447775 4.755983 1.779995 3.637062 16 17 18 19 16 O 0.000000 17 S 1.442070 0.000000 18 H 4.400579 3.121435 0.000000 19 H 3.070034 2.651056 3.742920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7268250 0.8379187 0.7036693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9171428686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396369243696E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674006 -0.002474358 0.002419195 2 6 -0.003810131 0.001150479 0.004315125 3 6 -0.001087877 -0.006062311 -0.007273857 4 6 0.001758464 -0.002847654 -0.007147831 5 6 -0.001429709 0.002016904 0.003078011 6 6 0.002748865 0.002791795 -0.000535517 7 1 -0.001718063 -0.001147850 -0.001533395 8 1 -0.000132424 0.000240286 0.000030831 9 1 -0.000236857 -0.000017734 0.000181027 10 6 -0.038188052 -0.019576132 -0.023546954 11 6 -0.020600673 0.000688324 -0.023315186 12 1 0.000068511 0.000058060 0.000041958 13 1 -0.000105144 -0.000041845 0.000000023 14 1 0.000779599 -0.000684992 0.000408868 15 8 0.039707311 0.029622746 0.019532930 16 8 0.005459508 0.003140850 0.001618808 17 16 0.015097351 -0.007745907 0.032886894 18 1 0.001823514 0.000965846 0.000267823 19 1 -0.000808198 -0.000076507 -0.001428752 ------------------------------------------------------------------- Cartesian Forces: Max 0.039707311 RMS 0.011741578 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= -0.0023175200 Current lowest Hessian eigenvalue = 0.0002875946 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002619882 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.65801 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822575 0.145183 -0.735031 2 6 0 1.952714 1.185266 -0.457817 3 6 0 0.803902 0.961883 0.342648 4 6 0 0.547558 -0.327211 0.860117 5 6 0 1.459452 -1.378852 0.575815 6 6 0 2.568833 -1.145449 -0.214945 7 1 0 -0.182800 2.854515 -0.157305 8 1 0 3.698078 0.304155 -1.360947 9 1 0 2.132378 2.178098 -0.868168 10 6 0 -0.298352 1.929222 0.415221 11 6 0 -0.760684 -0.606937 1.432049 12 1 0 1.254960 -2.376124 0.961785 13 1 0 3.255466 -1.957523 -0.454031 14 1 0 -1.146900 0.104715 2.162970 15 8 0 -1.556367 1.243841 -0.344740 16 8 0 -1.756498 -1.359095 -1.132453 17 16 0 -1.988075 -0.278915 -0.203260 18 1 0 -0.749173 2.103581 1.399896 19 1 0 -0.919580 -1.620167 1.798076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383936 0.000000 3 C 2.429698 1.417890 0.000000 4 C 2.818396 2.449285 1.412533 0.000000 5 C 2.428807 2.808274 2.441958 1.420679 0.000000 6 C 1.414428 2.422978 2.804771 2.431219 1.382209 7 H 4.087362 2.727108 2.192165 3.419349 4.599550 8 H 1.087910 2.153670 3.422148 3.906088 3.405144 9 H 2.151010 1.089212 2.170277 3.431500 3.897411 10 C 3.774396 2.526453 1.468324 2.450507 3.749536 11 C 4.254605 3.761131 2.468992 1.454940 2.501599 12 H 3.419589 3.896874 3.424774 2.169976 1.088734 13 H 2.165116 3.402102 3.894586 3.423108 2.149676 14 H 4.914955 4.200443 2.802488 2.180636 3.393097 15 O 4.531502 3.511391 2.474444 2.889011 4.101355 16 O 4.836187 4.548313 3.757460 3.216177 3.641552 17 S 4.858497 4.211703 3.103664 2.750007 3.701657 18 H 4.598981 3.405083 2.198474 2.807422 4.205291 19 H 4.851476 4.605386 3.428651 2.168870 2.685507 6 7 8 9 10 6 C 0.000000 7 H 4.855360 0.000000 8 H 2.165610 4.797323 0.000000 9 H 3.415137 2.514540 2.491167 0.000000 10 C 4.251054 1.094215 4.665519 2.759978 0.000000 11 C 3.753434 3.852486 5.339613 4.627875 2.771243 12 H 2.150701 5.538871 4.306716 4.985933 4.609502 13 H 1.089996 5.921607 2.476609 4.305369 5.337791 14 H 4.585201 3.724858 5.994296 4.923452 2.665236 15 O 4.768944 2.125109 5.433680 3.841048 1.621693 16 O 4.426731 4.602385 5.707101 5.263547 3.915930 17 S 4.638580 3.616561 5.832028 4.843258 2.848429 18 H 4.916612 1.819218 5.535181 3.667833 1.096916 19 H 4.055445 4.938536 5.916520 5.554288 3.859582 11 12 13 14 15 11 C 0.000000 12 H 2.722864 0.000000 13 H 4.637978 2.486320 0.000000 14 H 1.090806 3.656000 5.521082 0.000000 15 O 2.686163 4.765995 5.780520 2.784579 0.000000 16 O 2.852027 3.806449 5.092951 3.657070 2.726870 17 S 2.070826 4.033967 5.511382 2.540431 1.589080 18 H 2.710733 4.927092 5.997228 2.176220 2.105817 19 H 1.088972 2.449382 4.755713 1.777651 3.633140 16 17 18 19 16 O 0.000000 17 S 1.443543 0.000000 18 H 4.406542 3.127502 0.000000 19 H 3.058854 2.635524 3.748851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7329989 0.8404704 0.7048023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2007425961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456610579317E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639145 -0.002006042 0.002560463 2 6 -0.003533771 0.001190502 0.004124985 3 6 -0.002099167 -0.005433354 -0.007714914 4 6 0.000655805 -0.003391848 -0.007154246 5 6 -0.001139979 0.001636451 0.002972321 6 6 0.002696989 0.002554630 -0.000183686 7 1 -0.001483338 -0.001025107 -0.001413898 8 1 -0.000127203 0.000251137 0.000051885 9 1 -0.000218947 0.000002171 0.000196586 10 6 -0.034947235 -0.018511042 -0.022319169 11 6 -0.019624511 0.000308571 -0.023171193 12 1 0.000109203 0.000035530 0.000066279 13 1 -0.000080643 -0.000032889 0.000016781 14 1 0.000624925 -0.000700079 0.000195781 15 8 0.036825947 0.028071554 0.017748335 16 8 0.005791580 0.003825166 0.001875829 17 16 0.015118300 -0.007523700 0.033651620 18 1 0.001680147 0.000869366 0.000015600 19 1 -0.000887245 -0.000121016 -0.001519359 ------------------------------------------------------------------- Cartesian Forces: Max 0.036825947 RMS 0.011200616 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 = 0.000007448 at pt 29 Maximum DWI gradient std dev = 0.002564493 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92382 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822918 0.144209 -0.733565 2 6 0 1.950827 1.185928 -0.455597 3 6 0 0.802493 0.958968 0.338264 4 6 0 0.547634 -0.329200 0.856102 5 6 0 1.458896 -1.378056 0.577425 6 6 0 2.570308 -1.144093 -0.214936 7 1 0 -0.191705 2.848119 -0.166171 8 1 0 3.697291 0.305848 -1.360504 9 1 0 2.131018 2.178196 -0.866805 10 6 0 -0.316564 1.919448 0.403263 11 6 0 -0.771273 -0.606916 1.419269 12 1 0 1.255826 -2.375976 0.962332 13 1 0 3.255055 -1.957692 -0.453840 14 1 0 -1.143404 0.100220 2.163808 15 8 0 -1.541858 1.255048 -0.337854 16 8 0 -1.754008 -1.357339 -1.131616 17 16 0 -1.984941 -0.280445 -0.196184 18 1 0 -0.738951 2.109138 1.400017 19 1 0 -0.925657 -1.621153 1.787784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386718 0.000000 3 C 2.427914 1.414353 0.000000 4 C 2.815684 2.446450 1.411554 0.000000 5 C 2.428279 2.807693 2.439209 1.417095 0.000000 6 C 1.411563 2.422947 2.802511 2.429483 1.384851 7 H 4.089134 2.727103 2.193576 3.418628 4.597605 8 H 1.087983 2.154886 3.419391 3.903456 3.406099 9 H 2.152576 1.089108 2.168798 3.429657 3.896726 10 C 3.781560 2.533131 1.476156 2.451187 3.749149 11 C 4.256417 3.760217 2.469272 1.460752 2.505396 12 H 3.418066 3.896242 3.422984 2.168436 1.088685 13 H 2.164019 3.403434 3.892223 3.420244 2.150738 14 H 4.912068 4.196940 2.802958 2.180391 3.387311 15 O 4.521263 3.495352 2.457800 2.881206 4.095790 16 O 4.833357 4.544338 3.749870 3.210242 3.639231 17 S 4.856400 4.208065 3.097026 2.742922 3.696381 18 H 4.593477 3.395663 2.196875 2.810095 4.203297 19 H 4.850311 4.602893 3.427045 2.169738 2.685174 6 7 8 9 10 6 C 0.000000 7 H 4.854777 0.000000 8 H 2.164427 4.797277 0.000000 9 H 3.414017 2.516888 2.490510 0.000000 10 C 4.254584 1.096483 4.671788 2.769599 0.000000 11 C 3.758371 3.845359 5.341192 4.626691 2.760714 12 H 2.152059 5.537150 4.306797 4.985196 4.608214 13 H 1.089907 5.921042 2.478150 4.305760 5.340722 14 H 4.582401 3.726323 5.991276 4.921832 2.663226 15 O 4.762447 2.095297 5.421759 3.823874 1.578616 16 O 4.425550 4.588983 5.703967 5.259616 3.893512 17 S 4.636436 3.606178 5.829849 4.841050 2.825306 18 H 4.913531 1.816182 5.527439 3.657864 1.099051 19 H 4.057123 4.932649 5.915801 5.552041 3.850163 11 12 13 14 15 11 C 0.000000 12 H 2.729009 0.000000 13 H 4.641600 2.485442 0.000000 14 H 1.092182 3.651218 5.516660 0.000000 15 O 2.673610 4.764646 5.774559 2.784008 0.000000 16 O 2.834769 3.805435 5.090238 3.654741 2.738546 17 S 2.046768 4.029389 5.507913 2.534295 1.604410 18 H 2.716315 4.928179 5.993996 2.186940 2.096264 19 H 1.090099 2.451529 4.755680 1.775369 3.629128 16 17 18 19 16 O 0.000000 17 S 1.445014 0.000000 18 H 4.410892 3.132165 0.000000 19 H 3.046089 2.618341 3.755036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7394580 0.8431237 0.7059303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4997699245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512115303632E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.82D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000585105 -0.001419948 0.002661742 2 6 -0.003154752 0.001154455 0.003761438 3 6 -0.003006462 -0.004854287 -0.007917032 4 6 -0.000506905 -0.003750839 -0.007118449 5 6 -0.000807701 0.001174917 0.002751317 6 6 0.002550991 0.002246588 0.000241685 7 1 -0.001161827 -0.000844640 -0.001250601 8 1 -0.000111150 0.000256053 0.000083535 9 1 -0.000191891 0.000024097 0.000215748 10 6 -0.029467604 -0.016049156 -0.019798916 11 6 -0.018053783 -0.000183756 -0.022327065 12 1 0.000149682 0.000013554 0.000097838 13 1 -0.000043885 -0.000015584 0.000042727 14 1 0.000449454 -0.000703560 -0.000011590 15 8 0.031587297 0.024851346 0.014668470 16 8 0.006050414 0.004553750 0.002114179 17 16 0.014596062 -0.007020668 0.033543481 18 1 0.001469341 0.000740664 -0.000194528 19 1 -0.000932385 -0.000172986 -0.001563979 ------------------------------------------------------------------- Cartesian Forces: Max 0.033543481 RMS 0.010130032 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002799953 at pt 36 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18959 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823277 0.143490 -0.731821 2 6 0 1.948930 1.186639 -0.453329 3 6 0 0.800346 0.955960 0.333162 4 6 0 0.546969 -0.331671 0.851501 5 6 0 1.458475 -1.377455 0.579102 6 6 0 2.571890 -1.142744 -0.214630 7 1 0 -0.199227 2.842306 -0.174974 8 1 0 3.696559 0.307812 -1.359706 9 1 0 2.129692 2.178480 -0.865068 10 6 0 -0.333384 1.910204 0.391487 11 6 0 -0.782291 -0.607246 1.405306 12 1 0 1.257124 -2.375966 0.963232 13 1 0 3.254916 -1.957717 -0.453373 14 1 0 -1.140739 0.095036 2.163279 15 8 0 -1.528193 1.266044 -0.331693 16 8 0 -1.751024 -1.354959 -1.130546 17 16 0 -1.981533 -0.282061 -0.188158 18 1 0 -0.728927 2.114493 1.398716 19 1 0 -0.932839 -1.622711 1.775769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389317 0.000000 3 C 2.426221 1.411037 0.000000 4 C 2.813230 2.444042 1.410982 0.000000 5 C 2.427854 2.807319 2.436892 1.413757 0.000000 6 C 1.408929 2.423032 2.800537 2.427917 1.387369 7 H 4.090136 2.726406 2.194458 3.418273 4.595975 8 H 1.088054 2.155937 3.416716 3.901063 3.407069 9 H 2.154066 1.089014 2.167365 3.428189 3.896258 10 C 3.787824 2.538940 1.483013 2.452068 3.748954 11 C 4.258055 3.759270 2.469382 1.466142 2.509355 12 H 3.416679 3.895818 3.421603 2.167013 1.088634 13 H 2.163080 3.404787 3.890124 3.417557 2.151722 14 H 4.908908 4.193362 2.803272 2.179724 3.381384 15 O 4.511709 3.480155 2.441368 2.873837 4.091188 16 O 4.829964 4.539603 3.740625 3.202561 3.636521 17 S 4.854159 4.204275 3.089227 2.734351 3.690830 18 H 4.587177 3.385542 2.194602 2.812663 4.201213 19 H 4.849318 4.600643 3.425579 2.170458 2.685246 6 7 8 9 10 6 C 0.000000 7 H 4.853997 0.000000 8 H 2.163375 4.796289 0.000000 9 H 3.413083 2.518086 2.489807 0.000000 10 C 4.257756 1.098950 4.677048 2.778065 0.000000 11 C 3.763174 3.838836 5.342538 4.625420 2.750800 12 H 2.153324 5.535958 4.306919 4.984680 4.607370 13 H 1.089817 5.920205 2.479740 4.306245 5.343266 14 H 4.579320 3.728454 5.988000 4.920096 2.661936 15 O 4.756748 2.067683 5.410457 3.807512 1.538018 16 O 4.423971 4.575830 5.700305 5.255057 3.871379 17 S 4.634127 3.597006 5.827624 4.838867 2.803285 18 H 4.909977 1.812952 5.518868 3.646987 1.101225 19 H 4.058964 4.927470 5.915188 5.549970 3.841493 11 12 13 14 15 11 C 0.000000 12 H 2.735509 0.000000 13 H 4.645158 2.484527 0.000000 14 H 1.093712 3.646328 5.512027 0.000000 15 O 2.661345 4.764353 5.769365 2.783212 0.000000 16 O 2.815682 3.804644 5.087368 3.650234 2.749086 17 S 2.020658 4.024803 5.504412 2.525547 1.619490 18 H 2.722270 4.929327 5.990336 2.198261 2.086386 19 H 1.091364 2.454292 4.755901 1.773144 3.625017 16 17 18 19 16 O 0.000000 17 S 1.446492 0.000000 18 H 4.413495 3.135388 0.000000 19 H 3.031135 2.598867 3.761707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463470 0.8459196 0.7070496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8153233018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560218837151E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531015 -0.000773489 0.002717164 2 6 -0.002681235 0.001032598 0.003232211 3 6 -0.003663493 -0.004368115 -0.007841553 4 6 -0.001627819 -0.003920358 -0.007067260 5 6 -0.000469955 0.000663449 0.002417464 6 6 0.002328229 0.001899802 0.000721442 7 1 -0.000774973 -0.000617373 -0.001051120 8 1 -0.000081744 0.000253326 0.000126420 9 1 -0.000155513 0.000046415 0.000238146 10 6 -0.022062606 -0.012239585 -0.016105434 11 6 -0.015913504 -0.000783061 -0.020704934 12 1 0.000186187 -0.000005770 0.000135298 13 1 0.000005868 0.000010780 0.000080568 14 1 0.000274081 -0.000700296 -0.000186574 15 8 0.024210528 0.020157413 0.010426931 16 8 0.006244142 0.005273102 0.002296496 17 16 0.013364731 -0.006295801 0.032446290 18 1 0.001213889 0.000599645 -0.000332202 19 1 -0.000927830 -0.000232680 -0.001549352 ------------------------------------------------------------------- Cartesian Forces: Max 0.032446290 RMS 0.008620586 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 = 0.000007026 at pt 29 Maximum DWI gradient std dev = 0.003443366 at pt 36 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.45521 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823689 0.143120 -0.729640 2 6 0 1.947005 1.187384 -0.451014 3 6 0 0.797298 0.952602 0.327035 4 6 0 0.545295 -0.334798 0.845852 5 6 0 1.458215 -1.377132 0.580861 6 6 0 2.573647 -1.141359 -0.213851 7 1 0 -0.204685 2.837406 -0.183828 8 1 0 3.696017 0.310170 -1.358251 9 1 0 2.128446 2.179035 -0.862698 10 6 0 -0.347763 1.902230 0.380215 11 6 0 -0.793984 -0.608178 1.389672 12 1 0 1.259042 -2.376121 0.964721 13 1 0 3.255287 -1.957448 -0.452354 14 1 0 -1.139015 0.088671 2.161243 15 8 0 -1.516184 1.276511 -0.326859 16 8 0 -1.747228 -1.351598 -1.129142 17 16 0 -1.977817 -0.283812 -0.178719 18 1 0 -0.719025 2.119788 1.396080 19 1 0 -0.941370 -1.625224 1.761365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391652 0.000000 3 C 2.424476 1.407945 0.000000 4 C 2.810989 2.442067 1.410701 0.000000 5 C 2.427571 2.807210 2.434934 1.410710 0.000000 6 C 1.406573 2.423215 2.798686 2.426463 1.389728 7 H 4.090004 2.724652 2.194866 3.418420 4.594814 8 H 1.088124 2.156763 3.414012 3.898859 3.408064 9 H 2.155462 1.088934 2.166000 3.427079 3.896075 10 C 3.792671 2.543208 1.488552 2.453297 3.749138 11 C 4.259518 3.758349 2.469294 1.471103 2.513537 12 H 3.415488 3.895661 3.420563 2.165771 1.088576 13 H 2.162303 3.406109 3.888129 3.415024 2.152618 14 H 4.905425 4.189818 2.803570 2.178642 3.375172 15 O 4.503476 3.466559 2.425838 2.867275 4.088132 16 O 4.825667 4.533613 3.728861 3.192201 3.633129 17 S 4.851829 4.200332 3.079898 2.723681 3.684919 18 H 4.580035 3.374737 2.191898 2.815360 4.199215 19 H 4.848486 4.598706 3.424246 2.171068 2.685730 6 7 8 9 10 6 C 0.000000 7 H 4.852896 0.000000 8 H 2.162476 4.793920 0.000000 9 H 3.412364 2.517502 2.489078 0.000000 10 C 4.260397 1.101440 4.680713 2.784432 0.000000 11 C 3.767825 3.833435 5.343646 4.624103 2.742311 12 H 2.154497 5.535570 4.307111 4.984453 4.607359 13 H 1.089733 5.918964 2.481328 4.306814 5.345302 14 H 4.575795 3.732007 5.984432 4.918347 2.662168 15 O 4.752429 2.043741 5.400427 3.792756 1.502227 16 O 4.421755 4.562983 5.695865 5.249496 3.850203 17 S 4.631678 3.589711 5.825504 4.836821 2.783570 18 H 4.905980 1.809870 5.509414 3.635062 1.103245 19 H 4.060904 4.923571 5.914652 5.548141 3.834434 11 12 13 14 15 11 C 0.000000 12 H 2.742466 0.000000 13 H 4.648675 2.483623 0.000000 14 H 1.095430 3.641090 5.507030 0.000000 15 O 2.649548 4.765688 5.765516 2.782782 0.000000 16 O 2.793881 3.804152 5.084314 3.642929 2.757535 17 S 1.991613 4.020257 5.501028 2.513515 1.633909 18 H 2.729004 4.930722 5.986294 2.210725 2.077281 19 H 1.092823 2.457702 4.756348 1.770989 3.620934 16 17 18 19 16 O 0.000000 17 S 1.447979 0.000000 18 H 4.414122 3.137171 0.000000 19 H 3.013190 2.576342 3.769349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538114 0.8488867 0.7081337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1440576762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599100612781E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.31D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.31D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510401 -0.000144483 0.002711320 2 6 -0.002113664 0.000818871 0.002545307 3 6 -0.003937288 -0.003955959 -0.007435494 4 6 -0.002579808 -0.003904902 -0.006992437 5 6 -0.000171007 0.000136838 0.001964813 6 6 0.002055139 0.001545199 0.001228541 7 1 -0.000368253 -0.000371269 -0.000829067 8 1 -0.000035292 0.000239880 0.000180325 9 1 -0.000109378 0.000066243 0.000260512 10 6 -0.013650950 -0.007535320 -0.011704637 11 6 -0.013176111 -0.001479709 -0.018139288 12 1 0.000213515 -0.000020663 0.000174323 13 1 0.000069342 0.000045751 0.000134306 14 1 0.000125886 -0.000694681 -0.000297397 15 8 0.015515581 0.014551816 0.005538814 16 8 0.006368732 0.005901687 0.002361989 17 16 0.011199282 -0.005366332 0.030138993 18 1 0.000936854 0.000467227 -0.000384051 19 1 -0.000852980 -0.000300193 -0.001456871 ------------------------------------------------------------------- Cartesian Forces: Max 0.030138993 RMS 0.006890371 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 = 0.000005822 at pt 33 Maximum DWI gradient std dev = 0.004462118 at pt 36 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72047 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824253 0.143237 -0.726816 2 6 0 1.945117 1.188095 -0.448763 3 6 0 0.793227 0.948622 0.319587 4 6 0 0.542251 -0.338807 0.838534 5 6 0 1.458148 -1.377253 0.582631 6 6 0 2.575671 -1.139899 -0.212295 7 1 0 -0.207042 2.833960 -0.192726 8 1 0 3.696015 0.313021 -1.355597 9 1 0 2.127442 2.179973 -0.859345 10 6 0 -0.358061 1.896713 0.369996 11 6 0 -0.806195 -0.610180 1.372346 12 1 0 1.261812 -2.376487 0.967129 13 1 0 3.256655 -1.956615 -0.450209 14 1 0 -1.138233 0.080385 2.157818 15 8 0 -1.507227 1.285844 -0.324275 16 8 0 -1.742161 -1.346750 -1.127320 17 16 0 -1.973999 -0.285703 -0.167475 18 1 0 -0.709362 2.125219 1.392211 19 1 0 -0.951093 -1.629362 1.744130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393529 0.000000 3 C 2.422534 1.405190 0.000000 4 C 2.808954 2.440614 1.410592 0.000000 5 C 2.427506 2.807476 2.433311 1.408092 0.000000 6 C 1.404622 2.423442 2.796770 2.425034 1.391798 7 H 4.088275 2.721435 2.194881 3.419267 4.594382 8 H 1.088192 2.157255 3.411218 3.896835 3.409077 9 H 2.156712 1.088872 2.164771 3.426351 3.896294 10 C 3.795366 2.545021 1.492274 2.455125 3.750024 11 C 4.260783 3.757652 2.469072 1.475434 2.517797 12 H 3.414627 3.895882 3.419829 2.164820 1.088510 13 H 2.161680 3.407248 3.886060 3.412646 2.153380 14 H 4.901669 4.186685 2.804187 2.177213 3.368548 15 O 4.497701 3.455970 2.412544 2.862163 4.087543 16 O 4.820021 4.525692 3.713551 3.177903 3.628613 17 S 4.849750 4.196507 3.068930 2.710422 3.678827 18 H 4.572195 3.363576 2.189219 2.818602 4.197717 19 H 4.847775 4.597268 3.423153 2.171569 2.686463 6 7 8 9 10 6 C 0.000000 7 H 4.851332 0.000000 8 H 2.161779 4.789703 0.000000 9 H 3.411911 2.514337 2.488413 0.000000 10 C 4.262260 1.103583 4.682017 2.787336 0.000000 11 C 3.772096 3.830213 5.344518 4.622946 2.736794 12 H 2.155554 5.536384 4.307418 4.984641 4.608773 13 H 1.089664 5.917187 2.482743 4.307421 5.346685 14 H 4.571609 3.738228 5.980649 4.916928 2.665337 15 O 4.750455 2.025944 5.392934 3.781083 1.475044 16 O 4.418566 4.550647 5.690405 5.242462 3.831153 17 S 4.629380 3.585397 5.824016 4.835293 2.768225 18 H 4.901722 1.807392 5.499260 3.622149 1.104786 19 H 4.062664 4.922018 5.914117 5.546755 3.830552 11 12 13 14 15 11 C 0.000000 12 H 2.749672 0.000000 13 H 4.652026 2.482848 0.000000 14 H 1.097313 3.635131 5.501474 0.000000 15 O 2.639105 4.769483 5.764024 2.783895 0.000000 16 O 2.768917 3.804068 5.081198 3.632296 2.762358 17 S 1.959618 4.016115 5.498329 2.497902 1.646882 18 H 2.737185 4.932705 5.982071 2.225181 2.070620 19 H 1.094509 2.461479 4.756823 1.769009 3.617459 16 17 18 19 16 O 0.000000 17 S 1.449438 0.000000 18 H 4.412401 3.137591 0.000000 19 H 2.991803 2.550684 3.778777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7618268 0.8519559 0.7090989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4693686130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628669158576E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576013 0.000345318 0.002624910 2 6 -0.001484640 0.000529058 0.001752782 3 6 -0.003756588 -0.003537388 -0.006678989 4 6 -0.003160877 -0.003707663 -0.006824211 5 6 0.000032838 -0.000346350 0.001395065 6 6 0.001789914 0.001217674 0.001703347 7 1 -0.000029372 -0.000162712 -0.000618055 8 1 0.000030139 0.000212435 0.000241082 9 1 -0.000055848 0.000077622 0.000272718 10 6 -0.006204441 -0.003117670 -0.007662732 11 6 -0.009879182 -0.002226488 -0.014489418 12 1 0.000223602 -0.000029866 0.000202794 13 1 0.000143853 0.000084581 0.000206173 14 1 0.000043771 -0.000687996 -0.000304662 15 8 0.007411526 0.009237247 0.001191339 16 8 0.006392066 0.006317913 0.002222914 17 16 0.007947823 -0.004198632 0.026399280 18 1 0.000668176 0.000363741 -0.000365747 19 1 -0.000688772 -0.000370822 -0.001268590 ------------------------------------------------------------------- Cartesian Forces: Max 0.026399280 RMS 0.005286357 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 = 0.000003844 at pt 33 Maximum DWI gradient std dev = 0.004966649 at pt 36 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98508 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825196 0.143903 -0.723213 2 6 0 1.943462 1.188619 -0.446866 3 6 0 0.788292 0.943955 0.310869 4 6 0 0.537742 -0.343768 0.829144 5 6 0 1.458264 -1.378024 0.584131 6 6 0 2.578077 -1.138373 -0.209629 7 1 0 -0.205756 2.832264 -0.201666 8 1 0 3.697221 0.316269 -1.351039 9 1 0 2.126992 2.181295 -0.854871 10 6 0 -0.363300 1.894482 0.361115 11 6 0 -0.817696 -0.613867 1.354922 12 1 0 1.265484 -2.377113 0.970590 13 1 0 3.259755 -1.954896 -0.446025 14 1 0 -1.137725 0.069466 2.154170 15 8 0 -1.502529 1.293458 -0.324531 16 8 0 -1.735434 -1.339985 -1.125174 17 16 0 -1.970842 -0.287548 -0.154747 18 1 0 -0.700414 2.130952 1.387185 19 1 0 -0.960622 -1.635914 1.724967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394724 0.000000 3 C 2.420410 1.403010 0.000000 4 C 2.807149 2.439766 1.410538 0.000000 5 C 2.427739 2.808207 2.432103 1.406086 0.000000 6 C 1.403235 2.423614 2.794698 2.423513 1.393366 7 H 4.084846 2.716768 2.194660 3.420898 4.594885 8 H 1.088257 2.157359 3.408489 3.895017 3.410050 9 H 2.157728 1.088833 2.163810 3.426013 3.897009 10 C 3.795629 2.544057 1.494052 2.457782 3.751950 11 C 4.261869 3.757577 2.469020 1.478718 2.521517 12 H 3.414264 3.896572 3.419421 2.164279 1.088436 13 H 2.161165 3.407979 3.883859 3.410447 2.153921 14 H 4.897920 4.184687 2.805715 2.175694 3.361459 15 O 4.495513 3.449755 2.402863 2.859053 4.090083 16 O 4.812780 4.515331 3.694292 3.158977 3.622551 17 S 4.848844 4.193587 3.057159 2.695217 3.673397 18 H 4.564217 3.352881 2.187159 2.822885 4.197344 19 H 4.847035 4.596579 3.422586 2.171919 2.686823 6 7 8 9 10 6 C 0.000000 7 H 4.849304 0.000000 8 H 2.161315 4.783777 0.000000 9 H 3.411746 2.508416 2.487996 0.000000 10 C 4.263292 1.104979 4.680818 2.786115 0.000000 11 C 3.775474 3.830569 5.345265 4.622478 2.736046 12 H 2.156454 5.538623 4.307855 4.985337 4.612041 13 H 1.089624 5.914929 2.483670 4.307945 5.347497 14 H 4.566575 3.748544 5.976965 4.916557 2.673100 15 O 4.751668 2.016095 5.389436 3.773982 1.459172 16 O 4.414210 4.538771 5.684007 5.233623 3.814916 17 S 4.628129 3.584823 5.824315 4.835039 2.758905 18 H 4.897632 1.805817 5.489093 3.608819 1.105615 19 H 4.063569 4.924058 5.913402 5.546170 3.831525 11 12 13 14 15 11 C 0.000000 12 H 2.756154 0.000000 13 H 4.654823 2.482375 0.000000 14 H 1.099163 3.627950 5.495170 0.000000 15 O 2.632005 4.776225 5.765928 2.788404 0.000000 16 O 2.742328 3.804388 5.078512 3.619102 2.762299 17 S 1.927519 4.013286 5.497640 2.480451 1.657626 18 H 2.747513 4.935682 5.978107 2.242595 2.067548 19 H 1.096330 2.464550 4.756736 1.767456 3.615982 16 17 18 19 16 O 0.000000 17 S 1.450782 0.000000 18 H 4.408017 3.136986 0.000000 19 H 2.968368 2.524274 3.790921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7699552 0.8548395 0.7097983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7577108208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000099 -0.000081 -0.000220 Rot= 1.000000 -0.000036 0.000059 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650733658740E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765659 0.000574709 0.002468608 2 6 -0.000909230 0.000220962 0.000999974 3 6 -0.003230483 -0.003033834 -0.005709395 4 6 -0.003159896 -0.003340979 -0.006413803 5 6 0.000112984 -0.000699740 0.000756028 6 6 0.001632364 0.000942730 0.002042878 7 1 0.000147573 -0.000050118 -0.000472566 8 1 0.000105509 0.000174111 0.000297218 9 1 -0.000006268 0.000071963 0.000258230 10 6 -0.001831538 -0.000434972 -0.005136132 11 6 -0.006398209 -0.002873551 -0.010071739 12 1 0.000208388 -0.000034116 0.000199271 13 1 0.000217032 0.000115449 0.000286478 14 1 0.000059546 -0.000674716 -0.000194352 15 8 0.002086018 0.005532594 -0.001285667 16 8 0.006243036 0.006428223 0.001827070 17 16 0.003959187 -0.002789262 0.021473789 18 1 0.000448957 0.000295474 -0.000326023 19 1 -0.000450628 -0.000424925 -0.000999868 ------------------------------------------------------------------- Cartesian Forces: Max 0.021473789 RMS 0.004018697 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 = 0.000002004 at pt 33 Maximum DWI gradient std dev = 0.004003382 at pt 35 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 = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24950 # 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 2.826892 0.144962 -0.718778 2 6 0 1.942202 1.188773 -0.445611 3 6 0 0.782878 0.938810 0.301183 4 6 0 0.532321 -0.349489 0.817907 5 6 0 1.458506 -1.379543 0.584925 6 6 0 2.581124 -1.136832 -0.205683 7 1 0 -0.202025 2.831576 -0.211333 8 1 0 3.700406 0.319698 -1.343973 9 1 0 2.127301 2.182722 -0.849724 10 6 0 -0.364992 1.894656 0.352715 11 6 0 -0.826707 -0.619643 1.340182 12 1 0 1.269703 -2.378068 0.974565 13 1 0 3.265293 -1.952179 -0.438889 14 1 0 -1.135767 0.055564 2.152618 15 8 0 -1.501674 1.299531 -0.326936 16 8 0 -1.726954 -1.331119 -1.123053 17 16 0 -1.969451 -0.288949 -0.141566 18 1 0 -0.692488 2.137093 1.380828 19 1 0 -0.967674 -1.645308 1.706040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395291 0.000000 3 C 2.418369 1.401505 0.000000 4 C 2.805519 2.439363 1.410495 0.000000 5 C 2.428217 2.809309 2.431408 1.404674 0.000000 6 C 1.402377 2.423680 2.792649 2.421825 1.394361 7 H 4.080408 2.711346 2.194372 3.423123 4.596185 8 H 1.088314 2.157226 3.406142 3.893365 3.410892 9 H 2.158481 1.088808 2.163187 3.425937 3.898107 10 C 3.794424 2.541405 1.494625 2.461252 3.754923 11 C 4.262947 3.758494 2.469627 1.480780 2.523897 12 H 3.414370 3.897628 3.419374 2.164118 1.088355 13 H 2.160679 3.408254 3.881741 3.408414 2.154202 14 H 4.894442 4.184357 2.808760 2.174405 3.353721 15 O 4.497005 3.447700 2.396629 2.857808 4.095314 16 O 4.804140 4.502388 3.671551 3.136120 3.614788 17 S 4.850397 4.192510 3.046102 2.680134 3.669887 18 H 4.556640 3.343169 2.185914 2.828450 4.198448 19 H 4.845982 4.596629 3.422824 2.172076 2.685866 6 7 8 9 10 6 C 0.000000 7 H 4.847082 0.000000 8 H 2.161012 4.777172 0.000000 9 H 3.411771 2.500863 2.487930 0.000000 10 C 4.263956 1.105679 4.678323 2.782152 0.000000 11 C 3.777630 3.835145 5.346194 4.623321 2.740433 12 H 2.157192 5.541906 4.308349 4.986412 4.616827 13 H 1.089617 5.912562 2.483933 4.308273 5.348247 14 H 4.560555 3.763825 5.973648 4.917974 2.686262 15 O 4.756028 2.012365 5.390368 3.771312 1.451945 16 O 4.408951 4.526000 5.677168 5.222746 3.799797 17 S 4.629335 3.586968 5.827822 4.836737 2.754403 18 H 4.894092 1.804947 5.479505 3.595644 1.105914 19 H 4.062905 4.930013 5.912258 5.546586 3.837455 11 12 13 14 15 11 C 0.000000 12 H 2.760556 0.000000 13 H 4.656738 2.482259 0.000000 14 H 1.100670 3.618930 5.487829 0.000000 15 O 2.630227 4.785308 5.771493 2.798129 0.000000 16 O 2.717383 3.804742 5.077039 3.605885 2.757694 17 S 1.900210 4.012765 5.500661 2.465156 1.666268 18 H 2.760301 4.939830 5.974743 2.263828 2.067062 19 H 1.098050 2.465330 4.755302 1.766537 3.618042 16 17 18 19 16 O 0.000000 17 S 1.451978 0.000000 18 H 4.400913 3.135920 0.000000 19 H 2.946012 2.501382 3.806317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7777264 0.8571435 0.7101161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9839877796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000218 -0.000119 -0.000149 Rot= 1.000000 -0.000039 0.000073 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667463549384E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042282 0.000566915 0.002302138 2 6 -0.000500869 -0.000051612 0.000419548 3 6 -0.002605512 -0.002490198 -0.004776630 4 6 -0.002623189 -0.002852244 -0.005634730 5 6 0.000136035 -0.000874861 0.000140357 6 6 0.001643939 0.000707503 0.002176524 7 1 0.000167555 -0.000030633 -0.000411746 8 1 0.000170624 0.000138058 0.000337193 9 1 0.000023247 0.000047321 0.000208332 10 6 -0.000359310 0.000373351 -0.004044145 11 6 -0.003404878 -0.003194101 -0.005856642 12 1 0.000169412 -0.000037663 0.000150354 13 1 0.000270845 0.000128412 0.000350120 14 1 0.000146821 -0.000644169 -0.000031254 15 8 -0.000432721 0.003433930 -0.001910740 16 8 0.005842673 0.006292112 0.001258956 17 16 0.000219939 -0.001323806 0.016341692 18 1 0.000302714 0.000244743 -0.000301779 19 1 -0.000209608 -0.000433058 -0.000717548 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341692 RMS 0.003058108 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 = 0.000001025 at pt 33 Maximum DWI gradient std dev = 0.003716828 at pt 36 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 4.51410 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829745 0.146152 -0.713449 2 6 0 1.941345 1.188385 -0.445157 3 6 0 0.777351 0.933431 0.290797 4 6 0 0.526961 -0.355597 0.805768 5 6 0 1.458902 -1.381720 0.584624 6 6 0 2.585221 -1.135381 -0.200552 7 1 0 -0.197946 2.830511 -0.222834 8 1 0 3.706062 0.323250 -1.334123 9 1 0 2.128159 2.183726 -0.844973 10 6 0 -0.365520 1.895451 0.343680 11 6 0 -0.832204 -0.627237 1.330049 12 1 0 1.273831 -2.379483 0.977763 13 1 0 3.273579 -1.948695 -0.428531 14 1 0 -1.130739 0.039116 2.154902 15 8 0 -1.503614 1.304416 -0.330158 16 8 0 -1.717058 -1.320144 -1.121400 17 16 0 -1.970525 -0.289538 -0.128933 18 1 0 -0.685444 2.143496 1.372934 19 1 0 -0.970842 -1.657051 1.689231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.416742 1.400540 0.000000 4 C 2.804031 2.439094 1.410491 0.000000 5 C 2.428703 2.810451 2.431207 1.403690 0.000000 6 C 1.401850 2.423694 2.791021 2.420160 1.394911 7 H 4.075954 2.706025 2.194067 3.425609 4.597828 8 H 1.088361 2.157069 3.404414 3.891870 3.411486 9 H 2.158988 1.088786 2.162844 3.425922 3.899238 10 C 3.793058 2.538470 1.494801 2.465211 3.758512 11 C 4.264257 3.760373 2.471112 1.481886 2.524692 12 H 3.414660 3.898712 3.419622 2.164142 1.088275 13 H 2.160220 3.408283 3.880108 3.406665 2.154297 14 H 4.891251 4.185550 2.813448 2.173460 3.345263 15 O 4.501832 3.448829 2.392909 2.858182 4.102274 16 O 4.794775 4.487085 3.646227 3.111261 3.605694 17 S 4.855315 4.193683 3.036881 2.667483 3.669195 18 H 4.549608 3.334323 2.185187 2.834972 4.200809 19 H 4.844469 4.597059 3.423798 2.172027 2.683211 6 7 8 9 10 6 C 0.000000 7 H 4.845081 0.000000 8 H 2.160758 4.771016 0.000000 9 H 3.411840 2.493221 2.488055 0.000000 10 C 4.264856 1.106054 4.675962 2.777486 0.000000 11 C 3.778854 3.843143 5.347625 4.625578 2.748576 12 H 2.157767 5.545412 4.308751 4.987496 4.622185 13 H 1.089629 5.910550 2.483722 4.308400 5.349468 14 H 4.553675 3.783599 5.970651 4.921282 2.704083 15 O 4.763189 2.011282 5.395494 3.772001 1.448667 16 O 4.403601 4.510328 5.670646 5.209530 3.783274 17 S 4.634156 3.589646 5.835378 4.840347 2.752014 18 H 4.891230 1.804472 5.470537 3.582888 1.106003 19 H 4.060665 4.938783 5.910643 5.547753 3.846712 11 12 13 14 15 11 C 0.000000 12 H 2.762219 0.000000 13 H 4.657929 2.482385 0.000000 14 H 1.101604 3.607940 5.479373 0.000000 15 O 2.634077 4.795411 5.780482 2.813457 0.000000 16 O 2.696792 3.804484 5.077559 3.595206 2.749534 17 S 1.881076 4.014784 5.508465 2.455434 1.673077 18 H 2.774948 4.944922 5.972032 2.288707 2.067360 19 H 1.099432 2.463058 4.752377 1.766181 3.623819 16 17 18 19 16 O 0.000000 17 S 1.453060 0.000000 18 H 4.391210 3.134755 0.000000 19 H 2.927455 2.484991 3.824350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7851246 0.8585451 0.7100097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1435608784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000347 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680527157580E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.45D-09 Max=5.76D-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 0.001323177 0.000464210 0.002173898 2 6 -0.000260172 -0.000280602 0.000015242 3 6 -0.002039953 -0.002035150 -0.004009358 4 6 -0.001873601 -0.002335811 -0.004575475 5 6 0.000194635 -0.000897880 -0.000347985 6 6 0.001767611 0.000500212 0.002128427 7 1 0.000114187 -0.000058728 -0.000395933 8 1 0.000212001 0.000115062 0.000358090 9 1 0.000026913 0.000013498 0.000133486 10 6 -0.000181823 0.000239849 -0.003574049 11 6 -0.001400543 -0.003059316 -0.002838417 12 1 0.000121296 -0.000045362 0.000070952 13 1 0.000294373 0.000125275 0.000375297 14 1 0.000228781 -0.000582904 0.000087206 15 8 -0.001564652 0.002153913 -0.001615275 16 8 0.005173538 0.006040838 0.000688630 17 16 -0.002310401 -0.000168815 0.012103323 18 1 0.000217337 0.000197091 -0.000287115 19 1 -0.000042702 -0.000385381 -0.000490946 ------------------------------------------------------------------- Cartesian Forces: Max 0.012103323 RMS 0.002402916 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 = 0.000000380 at pt 33 Maximum DWI gradient std dev = 0.003717096 at pt 36 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77873 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833955 0.147308 -0.707272 2 6 0 1.940817 1.187332 -0.445572 3 6 0 0.772079 0.927989 0.280113 4 6 0 0.522508 -0.361642 0.794086 5 6 0 1.459604 -1.384297 0.583154 6 6 0 2.590583 -1.134138 -0.194602 7 1 0 -0.194993 2.828088 -0.236489 8 1 0 3.714111 0.327010 -1.321798 9 1 0 2.128986 2.183806 -0.841865 10 6 0 -0.366181 1.895624 0.333762 11 6 0 -0.834534 -0.635529 1.324309 12 1 0 1.277312 -2.381478 0.978888 13 1 0 3.284153 -1.944904 -0.415805 14 1 0 -1.122771 0.021848 2.160452 15 8 0 -1.507775 1.308092 -0.333072 16 8 0 -1.706673 -1.307408 -1.120547 17 16 0 -1.973798 -0.289288 -0.117416 18 1 0 -0.679017 2.149716 1.363778 19 1 0 -0.970690 -1.669504 1.675338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395648 0.000000 3 C 2.415724 1.399937 0.000000 4 C 2.802837 2.438785 1.410534 0.000000 5 C 2.428962 2.811248 2.431294 1.403019 0.000000 6 C 1.401487 2.423717 2.790103 2.418923 1.395205 7 H 4.072191 2.701385 2.193737 3.428013 4.599314 8 H 1.088397 2.156965 3.403358 3.890699 3.411777 9 H 2.159264 1.088769 2.162662 3.425846 3.900015 10 C 3.792259 2.535996 1.494935 2.469194 3.762123 11 C 4.265908 3.762695 2.473084 1.482469 2.524486 12 H 3.414826 3.899452 3.419959 2.164166 1.088212 13 H 2.159857 3.408275 3.879217 3.405471 2.154339 14 H 4.888278 4.187515 2.819082 2.172777 3.336730 15 O 4.509775 3.452539 2.391278 2.860166 4.110203 16 O 4.785844 4.470291 3.619816 3.086996 3.596362 17 S 4.863439 4.196702 3.029792 2.658499 3.671252 18 H 4.543111 3.326178 2.184634 2.841678 4.203846 19 H 4.842826 4.597460 3.425036 2.171807 2.679652 6 7 8 9 10 6 C 0.000000 7 H 4.843596 0.000000 8 H 2.160519 4.765961 0.000000 9 H 3.411858 2.486454 2.488102 0.000000 10 C 4.266272 1.106337 4.674421 2.773266 0.000000 11 C 3.779832 3.852499 5.349630 4.628544 2.758129 12 H 2.158151 5.548369 4.308950 4.988217 4.627187 13 H 1.089638 5.909150 2.483401 4.308385 5.351302 14 H 4.546600 3.805402 5.967798 4.925636 2.724015 15 O 4.772861 2.010749 5.404461 3.775152 1.446755 16 O 4.399296 4.490998 5.665398 5.194085 3.764485 17 S 4.642553 3.591151 5.846595 4.844983 2.749880 18 H 4.889021 1.804251 5.462065 3.570841 1.106056 19 H 4.057826 4.948244 5.908998 5.549081 3.856863 11 12 13 14 15 11 C 0.000000 12 H 2.761801 0.000000 13 H 4.658974 2.482574 0.000000 14 H 1.101980 3.596174 5.470483 0.000000 15 O 2.641558 4.805297 5.792357 2.832016 0.000000 16 O 2.681300 3.803343 5.080493 3.587871 2.738708 17 S 1.869861 4.018564 5.520521 2.451477 1.677888 18 H 2.789863 4.950463 5.969886 2.315044 2.067479 19 H 1.100392 2.458752 4.748938 1.766107 3.631563 16 17 18 19 16 O 0.000000 17 S 1.454027 0.000000 18 H 4.379458 3.133550 0.000000 19 H 2.913719 2.474912 3.842992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7924768 0.8589244 0.7095076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2463847154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691235100898E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.33D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001541155 0.000372467 0.002078704 2 6 -0.000126962 -0.000460797 -0.000261693 3 6 -0.001581596 -0.001719422 -0.003407090 4 6 -0.001216637 -0.001891608 -0.003532870 5 6 0.000296441 -0.000837104 -0.000634810 6 6 0.001880715 0.000343612 0.001986916 7 1 0.000055835 -0.000093555 -0.000385572 8 1 0.000230547 0.000103773 0.000363529 9 1 0.000014217 -0.000016779 0.000055973 10 6 -0.000278230 -0.000090733 -0.003254132 11 6 -0.000369736 -0.002591580 -0.001245696 12 1 0.000082145 -0.000055779 -0.000004171 13 1 0.000290806 0.000113605 0.000364389 14 1 0.000257599 -0.000488725 0.000126525 15 8 -0.002175644 0.001302960 -0.001051452 16 8 0.004328479 0.005731137 0.000221332 17 16 -0.003432823 0.000430366 0.009190434 18 1 0.000171802 0.000155400 -0.000271542 19 1 0.000031887 -0.000307238 -0.000338775 ------------------------------------------------------------------- Cartesian Forces: Max 0.009190434 RMS 0.001993287 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003868839 at pt 36 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 = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 5.04376 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839453 0.148407 -0.700363 2 6 0 1.940535 1.185616 -0.446821 3 6 0 0.767278 0.922524 0.269424 4 6 0 0.519220 -0.367398 0.783580 5 6 0 1.460745 -1.387038 0.580831 6 6 0 2.597095 -1.133108 -0.188165 7 1 0 -0.193480 2.824109 -0.251935 8 1 0 3.724117 0.331063 -1.307546 9 1 0 2.129310 2.182791 -0.841048 10 6 0 -0.367241 1.894826 0.323202 11 6 0 -0.834873 -0.643400 1.321257 12 1 0 1.280104 -2.384041 0.977672 13 1 0 3.296178 -1.941142 -0.401851 14 1 0 -1.113211 0.005691 2.167238 15 8 0 -1.513809 1.310664 -0.334991 16 8 0 -1.696767 -1.293418 -1.120625 17 16 0 -1.978402 -0.288553 -0.106958 18 1 0 -0.672787 2.155563 1.353829 19 1 0 -0.968850 -1.681067 1.664127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395757 0.000000 3 C 2.415295 1.399555 0.000000 4 C 2.802074 2.438416 1.410598 0.000000 5 C 2.428968 2.811550 2.431450 1.402584 0.000000 6 C 1.401201 2.423727 2.789846 2.418298 1.395395 7 H 4.069293 2.697528 2.193376 3.430153 4.600404 8 H 1.088423 2.156913 3.402875 3.889989 3.411845 9 H 2.159355 1.088765 2.162533 3.425677 3.900307 10 C 3.792169 2.534116 1.495124 2.472937 3.765439 11 C 4.267854 3.764875 2.474946 1.482850 2.524102 12 H 3.414771 3.899717 3.420230 2.164131 1.088177 13 H 2.159611 3.408285 3.878986 3.404910 2.154417 14 H 4.885392 4.189379 2.824628 2.172220 3.328909 15 O 4.520533 3.458415 2.391512 2.863616 4.118774 16 O 4.778364 4.453042 3.593627 3.064981 3.587980 17 S 4.873888 4.200803 3.024422 2.652808 3.675249 18 H 4.536983 3.318522 2.184058 2.848052 4.207079 19 H 4.841586 4.597661 3.426080 2.171507 2.676362 6 7 8 9 10 6 C 0.000000 7 H 4.842617 0.000000 8 H 2.160321 4.762054 0.000000 9 H 3.411783 2.480664 2.487956 0.000000 10 C 4.268157 1.106591 4.673746 2.769687 0.000000 11 C 3.781081 3.861339 5.352062 4.631339 2.767198 12 H 2.158350 5.550514 4.308968 4.988471 4.631498 13 H 1.089632 5.908283 2.483209 4.308282 5.353596 14 H 4.539952 3.826459 5.964875 4.929857 2.743314 15 O 4.784675 2.010145 5.416765 3.780081 1.445365 16 O 4.396867 4.468615 5.662142 5.176973 3.743952 17 S 4.653498 3.591048 5.860380 4.849713 2.747366 18 H 4.887252 1.804209 5.453850 3.559491 1.106135 19 H 4.055516 4.956723 5.907914 5.550125 3.866138 11 12 13 14 15 11 C 0.000000 12 H 2.760617 0.000000 13 H 4.660345 2.482700 0.000000 14 H 1.102032 3.585226 5.461968 0.000000 15 O 2.649996 4.814548 5.806435 2.850366 0.000000 16 O 2.669864 3.801850 5.085832 3.583053 2.726158 17 S 1.863698 4.023102 5.535269 2.450939 1.680875 18 H 2.803842 4.956136 5.968090 2.340419 2.067192 19 H 1.101027 2.454218 4.746195 1.766101 3.639218 16 17 18 19 16 O 0.000000 17 S 1.454852 0.000000 18 H 4.366570 3.132448 0.000000 19 H 2.904304 2.468812 3.860527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8001385 0.8584134 0.7086832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3103222083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000477 -0.000237 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700400361090E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.001662074 0.000314846 0.001988261 2 6 -0.000045909 -0.000578568 -0.000446273 3 6 -0.001227872 -0.001498690 -0.002941726 4 6 -0.000748090 -0.001552485 -0.002722229 5 6 0.000396669 -0.000747612 -0.000730518 6 6 0.001912066 0.000247905 0.001833010 7 1 0.000015741 -0.000118297 -0.000369288 8 1 0.000232782 0.000097090 0.000358254 9 1 -0.000000751 -0.000038404 -0.000006763 10 6 -0.000343991 -0.000336340 -0.002961918 11 6 0.000070102 -0.002034565 -0.000581364 12 1 0.000058842 -0.000061842 -0.000052106 13 1 0.000272473 0.000099613 0.000336861 14 1 0.000245250 -0.000381238 0.000115726 15 8 -0.002503839 0.000782690 -0.000463349 16 8 0.003438214 0.005355456 -0.000144485 17 16 -0.003635594 0.000555205 0.007279847 18 1 0.000151230 0.000125956 -0.000254448 19 1 0.000050601 -0.000230720 -0.000237493 ------------------------------------------------------------------- Cartesian Forces: Max 0.007279847 RMS 0.001712086 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004237748 at pt 36 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 5.30916 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846018 0.149478 -0.692838 2 6 0 1.940458 1.183347 -0.448812 3 6 0 0.762981 0.917031 0.258772 4 6 0 0.516951 -0.372850 0.774182 5 6 0 1.462367 -1.389805 0.578094 6 6 0 2.604502 -1.132211 -0.181355 7 1 0 -0.193107 2.818802 -0.268783 8 1 0 3.735604 0.335394 -1.291814 9 1 0 2.129052 2.180790 -0.842484 10 6 0 -0.368554 1.893216 0.312232 11 6 0 -0.834158 -0.650334 1.319419 12 1 0 1.282508 -2.387003 0.974763 13 1 0 3.309033 -1.937505 -0.387264 14 1 0 -1.103145 -0.008265 2.173673 15 8 0 -1.521355 1.312458 -0.335541 16 8 0 -1.687973 -1.278622 -1.121675 17 16 0 -1.983607 -0.287740 -0.097311 18 1 0 -0.666233 2.161239 1.343418 19 1 0 -0.966460 -1.690995 1.655187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395877 0.000000 3 C 2.415314 1.399304 0.000000 4 C 2.801701 2.437999 1.410664 0.000000 5 C 2.428817 2.811444 2.431584 1.402306 0.000000 6 C 1.400954 2.423695 2.790037 2.418171 1.395561 7 H 4.067111 2.694295 2.192978 3.431996 4.601106 8 H 1.088440 2.156902 3.402809 3.889689 3.411814 9 H 2.159320 1.088778 2.162406 3.425428 3.900213 10 C 3.792659 2.532714 1.495382 2.476403 3.768446 11 C 4.269962 3.766633 2.476381 1.483164 2.523967 12 H 3.414556 3.899598 3.420409 2.164053 1.088163 13 H 2.159457 3.408299 3.879190 3.404824 2.154545 14 H 4.882382 4.190571 2.829390 2.171683 3.322104 15 O 4.533667 3.466072 2.393275 2.868177 4.127900 16 O 4.772886 4.436164 3.568432 3.045716 3.581371 17 S 4.885805 4.205465 3.020267 2.649440 3.680415 18 H 4.530941 3.311073 2.183384 2.854043 4.210294 19 H 4.841028 4.597698 3.426768 2.171217 2.673957 6 7 8 9 10 6 C 0.000000 7 H 4.841980 0.000000 8 H 2.160180 4.759063 0.000000 9 H 3.411616 2.475604 2.487649 0.000000 10 C 4.270352 1.106828 4.673745 2.766605 0.000000 11 C 3.782713 3.868881 5.354711 4.633541 2.775043 12 H 2.158421 5.551960 4.308886 4.988362 4.635217 13 H 1.089614 5.907747 2.483192 4.308124 5.356152 14 H 4.533879 3.845266 5.961644 4.933180 2.760474 15 O 4.798217 2.009421 5.431827 3.786353 1.444244 16 O 4.396701 4.444203 5.661200 5.158988 3.722568 17 S 4.665934 3.589693 5.875756 4.854161 2.744574 18 H 4.885638 1.804281 5.445579 3.548545 1.106252 19 H 4.054245 4.963668 5.907663 5.550790 3.873963 11 12 13 14 15 11 C 0.000000 12 H 2.759544 0.000000 13 H 4.662146 2.482734 0.000000 14 H 1.101978 3.575908 5.454143 0.000000 15 O 2.657760 4.823335 5.822164 2.866245 0.000000 16 O 2.661332 3.800963 5.093482 3.579825 2.712834 17 S 1.860062 4.027872 5.551381 2.451670 1.682576 18 H 2.816686 4.961855 5.966381 2.363675 2.066535 19 H 1.101462 2.450564 4.744704 1.766094 3.645770 16 17 18 19 16 O 0.000000 17 S 1.455531 0.000000 18 H 4.353537 3.131879 0.000000 19 H 2.898551 2.464744 3.876472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8081992 0.8572150 0.7075979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3480992203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000044 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708420600144E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001684131 0.000278385 0.001883680 2 6 0.000015341 -0.000633091 -0.000560831 3 6 -0.000959457 -0.001323571 -0.002588237 4 6 -0.000441286 -0.001296442 -0.002164847 5 6 0.000470336 -0.000651120 -0.000696762 6 6 0.001864260 0.000197357 0.001702937 7 1 -0.000007677 -0.000131871 -0.000348626 8 1 0.000223600 0.000090328 0.000345129 9 1 -0.000010024 -0.000051801 -0.000048986 10 6 -0.000342931 -0.000456242 -0.002682448 11 6 0.000243067 -0.001545166 -0.000343139 12 1 0.000048157 -0.000060547 -0.000071138 13 1 0.000249099 0.000087285 0.000308239 14 1 0.000217784 -0.000282524 0.000087860 15 8 -0.002624312 0.000501151 0.000080223 16 8 0.002592292 0.004915513 -0.000430974 17 16 -0.003417660 0.000423025 0.005931385 18 1 0.000145706 0.000108711 -0.000237947 19 1 0.000049574 -0.000169378 -0.000165519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005931385 RMS 0.001491352 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004567641 at pt 36 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57472 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853378 0.150535 -0.684827 2 6 0 1.940595 1.180677 -0.451439 3 6 0 0.759149 0.911533 0.248067 4 6 0 0.515458 -0.378027 0.765547 5 6 0 1.464451 -1.392508 0.575324 6 6 0 2.612558 -1.131363 -0.174150 7 1 0 -0.193513 2.812475 -0.286797 8 1 0 3.748128 0.339900 -1.274983 9 1 0 2.128413 2.178025 -0.845796 10 6 0 -0.369902 1.891095 0.301006 11 6 0 -0.832871 -0.656287 1.317994 12 1 0 1.284858 -2.390114 0.971077 13 1 0 3.322388 -1.933954 -0.372142 14 1 0 -1.093087 -0.019759 2.179021 15 8 0 -1.530060 1.313807 -0.334491 16 8 0 -1.680659 -1.263404 -1.123696 17 16 0 -1.988994 -0.287121 -0.088333 18 1 0 -0.658886 2.167082 1.332728 19 1 0 -0.963934 -1.699214 1.648181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.415616 1.399129 0.000000 4 C 2.801576 2.437546 1.410722 0.000000 5 C 2.428596 2.811092 2.431697 1.402121 0.000000 6 C 1.400731 2.423624 2.790486 2.418340 1.395728 7 H 4.065451 2.691522 2.192539 3.433566 4.601520 8 H 1.088449 2.156921 3.403005 3.889644 3.411752 9 H 2.159212 1.088804 2.162272 3.425120 3.899889 10 C 3.793540 2.531652 1.495694 2.479632 3.771226 11 C 4.272082 3.767950 2.477363 1.483448 2.524138 12 H 3.414260 3.899243 3.420524 2.163957 1.088160 13 H 2.159361 3.408309 3.879645 3.405010 2.154712 14 H 4.879058 4.190894 2.833137 2.171102 3.316216 15 O 4.548677 3.475176 2.396179 2.873418 4.137511 16 O 4.769625 4.420288 3.544678 3.029201 3.577017 17 S 4.898562 4.210457 3.016989 2.647576 3.686272 18 H 4.524708 3.303566 2.182594 2.859783 4.213420 19 H 4.841112 4.597659 3.427146 2.170986 2.672479 6 7 8 9 10 6 C 0.000000 7 H 4.841547 0.000000 8 H 2.160085 4.756751 0.000000 9 H 3.411385 2.471103 2.487244 0.000000 10 C 4.272714 1.107053 4.674197 2.763885 0.000000 11 C 3.784596 3.875105 5.357375 4.635139 2.781682 12 H 2.158422 5.552905 4.308765 4.988036 4.638531 13 H 1.089593 5.907405 2.483302 4.307934 5.358836 14 H 4.528231 3.861482 5.957924 4.935365 2.775122 15 O 4.813091 2.008641 5.449063 3.793775 1.443289 16 O 4.398952 4.418687 5.662614 5.140982 3.701178 17 S 4.679144 3.587567 5.892017 4.858368 2.741837 18 H 4.883929 1.804429 5.436959 3.537672 1.106405 19 H 4.053966 4.969208 5.908164 5.551172 3.880473 11 12 13 14 15 11 C 0.000000 12 H 2.758855 0.000000 13 H 4.664244 2.482710 0.000000 14 H 1.101929 3.568239 5.446925 0.000000 15 O 2.664216 4.831904 5.839145 2.878730 0.000000 16 O 2.655030 3.801557 5.103425 3.577685 2.699544 17 S 1.857595 4.032745 5.568068 2.452555 1.683504 18 H 2.828763 4.967591 5.964530 2.384747 2.065585 19 H 1.101771 2.448035 4.744403 1.766081 3.650997 16 17 18 19 16 O 0.000000 17 S 1.456082 0.000000 18 H 4.341229 3.132366 0.000000 19 H 2.896019 2.461754 3.891119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8165368 0.8554962 0.7062900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3653389255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000507 -0.000202 -0.000064 Rot= 1.000000 0.000073 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715508226923E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.76D-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 0.001629013 0.000249607 0.001758759 2 6 0.000069357 -0.000639192 -0.000623684 3 6 -0.000754639 -0.001169677 -0.002316589 4 6 -0.000247376 -0.001093457 -0.001792837 5 6 0.000516383 -0.000552362 -0.000593105 6 6 0.001766580 0.000173128 0.001601184 7 1 -0.000020998 -0.000137725 -0.000326157 8 1 0.000206891 0.000082118 0.000325585 9 1 -0.000012434 -0.000058746 -0.000073261 10 6 -0.000296585 -0.000482227 -0.002419197 11 6 0.000309528 -0.001172330 -0.000273421 12 1 0.000044720 -0.000053729 -0.000069523 13 1 0.000225225 0.000078060 0.000284433 14 1 0.000188723 -0.000203764 0.000059173 15 8 -0.002600052 0.000361785 0.000558182 16 8 0.001836323 0.004434570 -0.000644277 17 16 -0.003053765 0.000208727 0.004882524 18 1 0.000147872 0.000099684 -0.000223717 19 1 0.000045233 -0.000124471 -0.000114072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882524 RMS 0.001306107 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005040465 at pt 36 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84035 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.861271 0.151571 -0.676478 2 6 0 1.940974 1.177745 -0.454601 3 6 0 0.755733 0.906072 0.237217 4 6 0 0.514536 -0.382938 0.757359 5 6 0 1.466967 -1.395063 0.572808 6 6 0 2.621074 -1.130496 -0.166487 7 1 0 -0.194449 2.805379 -0.305850 8 1 0 3.761282 0.344441 -1.257435 9 1 0 2.127664 2.174710 -0.850545 10 6 0 -0.371100 1.888729 0.289622 11 6 0 -0.831231 -0.661427 1.316580 12 1 0 1.287400 -2.393124 0.967420 13 1 0 3.336081 -1.930415 -0.356378 14 1 0 -1.083253 -0.029041 2.183073 15 8 0 -1.539612 1.314943 -0.331694 16 8 0 -1.675028 -1.248092 -1.126629 17 16 0 -1.994348 -0.286819 -0.079992 18 1 0 -0.650418 2.173390 1.321843 19 1 0 -0.961322 -1.705984 1.642720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.416071 1.399005 0.000000 4 C 2.801562 2.437069 1.410770 0.000000 5 C 2.428348 2.810622 2.431810 1.401991 0.000000 6 C 1.400529 2.423536 2.791073 2.418644 1.395893 7 H 4.064171 2.689117 2.192062 3.434886 4.601745 8 H 1.088453 2.156956 3.403342 3.889709 3.411678 9 H 2.159068 1.088836 2.162143 3.424778 3.899454 10 C 3.794639 2.530820 1.496032 2.482660 3.773854 11 C 4.274086 3.768919 2.478009 1.483702 2.524506 12 H 3.413934 3.898771 3.420609 2.163860 1.088159 13 H 2.159300 3.408318 3.880233 3.405321 2.154896 14 H 4.875338 4.190419 2.835959 2.170446 3.310981 15 O 4.565094 3.485457 2.399884 2.878952 4.147502 16 O 4.768616 4.405880 3.522655 3.015310 3.575167 17 S 4.911722 4.215689 3.014392 2.646676 3.692567 18 H 4.518075 3.295812 2.181690 2.865411 4.216424 19 H 4.841633 4.597605 3.427325 2.170823 2.671698 6 7 8 9 10 6 C 0.000000 7 H 4.841251 0.000000 8 H 2.160019 4.754948 0.000000 9 H 3.411126 2.467113 2.486795 0.000000 10 C 4.275144 1.107267 4.674910 2.761447 0.000000 11 C 3.786545 3.880272 5.359897 4.636287 2.787410 12 H 2.158394 5.553515 4.308635 4.987600 4.641583 13 H 1.089570 5.907194 2.483480 4.307729 5.361564 14 H 4.522796 3.875390 5.953663 4.936532 2.787501 15 O 4.828952 2.007867 5.467938 3.802278 1.442457 16 O 4.403657 4.392769 5.666281 5.123697 3.680440 17 S 4.692696 3.585015 5.908649 4.862495 2.739445 18 H 4.881952 1.804634 5.427783 3.526615 1.106586 19 H 4.054378 4.973672 5.909157 5.551396 3.886026 11 12 13 14 15 11 C 0.000000 12 H 2.758493 0.000000 13 H 4.666434 2.482667 0.000000 14 H 1.101925 3.561839 5.440088 0.000000 15 O 2.669203 4.840399 5.857076 2.887665 0.000000 16 O 2.650554 3.804224 5.115668 3.576369 2.686897 17 S 1.855690 4.037754 5.584914 2.453163 1.683978 18 H 2.840582 4.973310 5.962367 2.404114 2.064408 19 H 1.101995 2.446414 4.744938 1.766066 3.654960 16 17 18 19 16 O 0.000000 17 S 1.456523 0.000000 18 H 4.330287 3.134314 0.000000 19 H 2.896262 2.459453 3.905019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8249750 0.8533779 0.7047851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3641929762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000523 -0.000173 -0.000075 Rot= 1.000000 0.000102 0.000075 -0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721806765906E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.82D-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 0.001525363 0.000222540 0.001615892 2 6 0.000117279 -0.000616044 -0.000650573 3 6 -0.000595407 -0.001029264 -0.002096023 4 6 -0.000125100 -0.000924624 -0.001534592 5 6 0.000542261 -0.000453494 -0.000459725 6 6 0.001645376 0.000163119 0.001519678 7 1 -0.000029131 -0.000139388 -0.000303220 8 1 0.000186163 0.000072840 0.000300929 9 1 -0.000010194 -0.000061180 -0.000085045 10 6 -0.000230685 -0.000454329 -0.002176601 11 6 0.000331711 -0.000910253 -0.000271286 12 1 0.000044668 -0.000044169 -0.000056378 13 1 0.000202430 0.000071713 0.000265557 14 1 0.000162002 -0.000146869 0.000034888 15 8 -0.002484258 0.000297264 0.000960412 16 8 0.001189740 0.003940713 -0.000786488 17 16 -0.002666627 0.000009934 0.004015013 18 1 0.000152486 0.000094839 -0.000212642 19 1 0.000041925 -0.000093349 -0.000079796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015013 RMS 0.001147829 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005801720 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10599 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869477 0.152566 -0.667954 2 6 0 1.941614 1.174652 -0.458213 3 6 0 0.752699 0.900699 0.226191 4 6 0 0.514038 -0.387573 0.749422 5 6 0 1.469892 -1.397392 0.570755 6 6 0 2.629920 -1.129563 -0.158319 7 1 0 -0.195771 2.797685 -0.325852 8 1 0 3.774711 0.348890 -1.239565 9 1 0 2.127016 2.171012 -0.856372 10 6 0 -0.372027 1.886309 0.278150 11 6 0 -0.829349 -0.665991 1.314946 12 1 0 1.290297 -2.395835 0.964382 13 1 0 3.350020 -1.926819 -0.339850 14 1 0 -1.073769 -0.036609 2.185855 15 8 0 -1.549750 1.316013 -0.327083 16 8 0 -1.671168 -1.232966 -1.130364 17 16 0 -1.999563 -0.286843 -0.072307 18 1 0 -0.640664 2.180361 1.310791 19 1 0 -0.958576 -1.711688 1.638317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396274 0.000000 3 C 2.416598 1.398921 0.000000 4 C 2.801571 2.436577 1.410806 0.000000 5 C 2.428087 2.810108 2.431935 1.401896 0.000000 6 C 1.400347 2.423450 2.791732 2.418987 1.396047 7 H 4.063180 2.687037 2.191553 3.435973 4.601848 8 H 1.088453 2.156998 3.403746 3.889786 3.411590 9 H 2.158906 1.088870 2.162033 3.424417 3.898976 10 C 3.795830 2.530142 1.496374 2.485508 3.776370 11 C 4.275891 3.769655 2.478463 1.483921 2.524931 12 H 3.413602 3.898252 3.420683 2.163770 1.088157 13 H 2.159264 3.408334 3.880894 3.405670 2.155082 14 H 4.871263 4.189366 2.838101 2.169712 3.306129 15 O 4.582507 3.496685 2.404137 2.884491 4.157753 16 O 4.769798 4.393245 3.502556 3.003898 3.575904 17 S 4.924980 4.221110 3.012359 2.646427 3.699184 18 H 4.510929 3.287703 2.180678 2.871021 4.219291 19 H 4.842346 4.597554 3.427408 2.170715 2.671316 6 7 8 9 10 6 C 0.000000 7 H 4.841061 0.000000 8 H 2.159968 4.753546 0.000000 9 H 3.410863 2.463637 2.486336 0.000000 10 C 4.277578 1.107470 4.675741 2.759241 0.000000 11 C 3.788397 3.884674 5.362171 4.637166 2.792549 12 H 2.158354 5.553895 4.308504 4.987117 4.644459 13 H 1.089548 5.907095 2.483687 4.307523 5.364281 14 H 4.517413 3.887515 5.948939 4.936979 2.798106 15 O 4.845510 2.007141 5.487972 3.811795 1.441728 16 O 4.410773 4.366942 5.672018 5.107675 3.660814 17 S 4.706345 3.582215 5.925275 4.866669 2.737570 18 H 4.879611 1.804888 5.417947 3.515216 1.106789 19 H 4.055130 4.977376 5.910346 5.551550 3.890974 11 12 13 14 15 11 C 0.000000 12 H 2.758288 0.000000 13 H 4.668529 2.482631 0.000000 14 H 1.101974 3.556228 5.433415 0.000000 15 O 2.672747 4.848872 5.875702 2.893268 0.000000 16 O 2.647576 3.809264 5.130173 3.575677 2.675312 17 S 1.854083 4.042987 5.601709 2.453367 1.684158 18 H 2.852603 4.978974 5.959791 2.422452 2.063048 19 H 1.102157 2.445338 4.745886 1.766057 3.657766 16 17 18 19 16 O 0.000000 17 S 1.456872 0.000000 18 H 4.321109 3.137940 0.000000 19 H 2.898715 2.457655 3.918722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333606 0.8509487 0.7031043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3457962996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727429378074E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397124 0.000196464 0.001461956 2 6 0.000156046 -0.000578795 -0.000653859 3 6 -0.000469579 -0.000901844 -0.001903530 4 6 -0.000045880 -0.000781719 -0.001340664 5 6 0.000555501 -0.000358076 -0.000320341 6 6 0.001517731 0.000160942 0.001448555 7 1 -0.000034671 -0.000139262 -0.000280245 8 1 0.000164227 0.000063411 0.000272824 9 1 -0.000006039 -0.000060826 -0.000089294 10 6 -0.000163218 -0.000402339 -0.001956712 11 6 0.000332073 -0.000736141 -0.000298217 12 1 0.000045949 -0.000033872 -0.000038431 13 1 0.000181211 0.000067534 0.000249854 14 1 0.000138177 -0.000109036 0.000015982 15 8 -0.002314113 0.000270157 0.001280141 16 8 0.000657247 0.003458449 -0.000864770 17 16 -0.002307814 -0.000133628 0.003281279 18 1 0.000156273 0.000091415 -0.000204822 19 1 0.000039753 -0.000072835 -0.000059707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458449 RMS 0.001012756 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006871174 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37166 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877819 0.153510 -0.659416 2 6 0 1.942509 1.171464 -0.462208 3 6 0 0.750022 0.895450 0.215024 4 6 0 0.513870 -0.391924 0.741648 5 6 0 1.473218 -1.399430 0.569305 6 6 0 2.639001 -1.128523 -0.149634 7 1 0 -0.197393 2.789501 -0.346703 8 1 0 3.788119 0.353153 -1.221752 9 1 0 2.126576 2.167044 -0.863020 10 6 0 -0.372617 1.883954 0.266646 11 6 0 -0.827301 -0.670216 1.312941 12 1 0 1.293658 -2.398108 0.962348 13 1 0 3.364135 -1.923107 -0.322506 14 1 0 -1.064731 -0.043042 2.187491 15 8 0 -1.560244 1.317099 -0.320686 16 8 0 -1.669073 -1.218251 -1.134753 17 16 0 -2.004597 -0.287138 -0.065306 18 1 0 -0.629610 2.188091 1.299563 19 1 0 -0.955659 -1.716722 1.634436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.417156 1.398875 0.000000 4 C 2.801560 2.436076 1.410827 0.000000 5 C 2.427815 2.809582 2.432077 1.401826 0.000000 6 C 1.400187 2.423375 2.792433 2.419327 1.396178 7 H 4.062409 2.685250 2.191019 3.436841 4.601864 8 H 1.088451 2.157039 3.404181 3.889832 3.411481 9 H 2.158736 1.088903 2.161951 3.424047 3.898483 10 C 3.797020 2.529561 1.496704 2.488194 3.778798 11 C 4.277457 3.770250 2.478847 1.484103 2.525298 12 H 3.413274 3.897718 3.420754 2.163689 1.088155 13 H 2.159248 3.408359 3.881597 3.406018 2.155258 14 H 4.866952 4.188010 2.839845 2.168908 3.301439 15 O 4.600553 3.508635 2.408755 2.889855 4.168153 16 O 4.773039 4.382531 3.484487 2.994818 3.579194 17 S 4.938130 4.226665 3.010818 2.646665 3.706093 18 H 4.503241 3.279202 2.179571 2.876682 4.222022 19 H 4.843045 4.597490 3.427466 2.170639 2.671071 6 7 8 9 10 6 C 0.000000 7 H 4.840959 0.000000 8 H 2.159925 4.752454 0.000000 9 H 3.410610 2.460664 2.485884 0.000000 10 C 4.279970 1.107663 4.676581 2.757218 0.000000 11 C 3.790042 3.888554 5.364146 4.637913 2.797366 12 H 2.158308 5.554110 4.308371 4.986615 4.647206 13 H 1.089527 5.907093 2.483901 4.307325 5.366948 14 H 4.511990 3.898425 5.943910 4.937058 2.807487 15 O 4.862508 2.006492 5.508730 3.822195 1.441090 16 O 4.420182 4.341537 5.679597 5.093232 3.642580 17 S 4.719962 3.579229 5.941625 4.870929 2.736273 18 H 4.876876 1.805186 5.407436 3.503394 1.107007 19 H 4.055916 4.980555 5.911482 5.551675 3.895594 11 12 13 14 15 11 C 0.000000 12 H 2.758077 0.000000 13 H 4.670392 2.482610 0.000000 14 H 1.102070 3.550959 5.426748 0.000000 15 O 2.674951 4.857334 5.894782 2.895940 0.000000 16 O 2.645776 3.816761 5.146820 3.575423 2.665060 17 S 1.852659 4.048550 5.618348 2.453167 1.684115 18 H 2.865167 4.984566 5.956766 2.440430 2.061532 19 H 1.102275 2.444466 4.746877 1.766062 3.659521 16 17 18 19 16 O 0.000000 17 S 1.457143 0.000000 18 H 4.313878 3.143281 0.000000 19 H 2.902730 2.456239 3.932686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8415806 0.8482766 0.7012690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3112245187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000557 -0.000124 -0.000089 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732470866490E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001260320 0.000172754 0.001304872 2 6 0.000182798 -0.000536767 -0.000642216 3 6 -0.000369809 -0.000789111 -0.001726147 4 6 0.000007644 -0.000661883 -0.001182743 5 6 0.000561086 -0.000270158 -0.000188394 6 6 0.001393004 0.000163316 0.001380410 7 1 -0.000038750 -0.000138578 -0.000257291 8 1 0.000142970 0.000054663 0.000243081 9 1 -0.000001957 -0.000058970 -0.000089374 10 6 -0.000104103 -0.000344477 -0.001759334 11 6 0.000319811 -0.000625880 -0.000335846 12 1 0.000047615 -0.000024012 -0.000019806 13 1 0.000161752 0.000064898 0.000235658 14 1 0.000117142 -0.000085813 0.000002146 15 8 -0.002113183 0.000260741 0.001514373 16 8 0.000234289 0.003006989 -0.000891419 17 16 -0.001996126 -0.000215442 0.002661996 18 1 0.000157528 0.000087829 -0.000199720 19 1 0.000037972 -0.000060097 -0.000050245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006989 RMS 0.000898001 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008229582 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63734 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886159 0.154402 -0.651007 2 6 0 1.943624 1.168222 -0.466525 3 6 0 0.747675 0.890343 0.203794 4 6 0 0.513973 -0.396001 0.734024 5 6 0 1.476943 -1.401135 0.568548 6 6 0 2.648248 -1.127344 -0.140455 7 1 0 -0.199260 2.780894 -0.368278 8 1 0 3.801271 0.357185 -1.204329 9 1 0 2.126353 2.162879 -0.870315 10 6 0 -0.372853 1.881718 0.255154 11 6 0 -0.825149 -0.674310 1.310472 12 1 0 1.297558 -2.399863 0.961540 13 1 0 3.378366 -1.919229 -0.304374 14 1 0 -1.056213 -0.048893 2.188148 15 8 0 -1.570882 1.318248 -0.312626 16 8 0 -1.668667 -1.204100 -1.139642 17 16 0 -2.009446 -0.287616 -0.058997 18 1 0 -0.617358 2.196588 1.288131 19 1 0 -0.952569 -1.721448 1.630581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396509 0.000000 3 C 2.417728 1.398871 0.000000 4 C 2.801522 2.435572 1.410830 0.000000 5 C 2.427530 2.809050 2.432232 1.401781 0.000000 6 C 1.400050 2.423312 2.793161 2.419650 1.396281 7 H 4.061798 2.683713 2.190464 3.437503 4.601811 8 H 1.088446 2.157078 3.404632 3.889837 3.411346 9 H 2.158560 1.088935 2.161900 3.423673 3.897981 10 C 3.798145 2.529024 1.497011 2.490738 3.781149 11 C 4.278782 3.770775 2.479244 1.484249 2.525540 12 H 3.412950 3.897178 3.420819 2.163616 1.088154 13 H 2.159252 3.408391 3.882327 3.406353 2.155416 14 H 4.862554 4.186607 2.841450 2.168051 3.296748 15 O 4.618902 3.521072 2.413607 2.894952 4.178607 16 O 4.778151 4.373744 3.468460 2.987903 3.584912 17 S 4.951041 4.232293 3.009711 2.647314 3.713307 18 H 4.495043 3.270319 2.178389 2.882440 4.224632 19 H 4.843583 4.597388 3.427536 2.170569 2.670776 6 7 8 9 10 6 C 0.000000 7 H 4.840922 0.000000 8 H 2.159888 4.751588 0.000000 9 H 3.410372 2.458141 2.485447 0.000000 10 C 4.282290 1.107844 4.677349 2.755315 0.000000 11 C 3.791426 3.892091 5.365814 4.638625 2.802062 12 H 2.158254 5.554198 4.308233 4.986101 4.649859 13 H 1.089506 5.907169 2.484115 4.307137 5.369535 14 H 4.506493 3.908629 5.938767 4.937090 2.816151 15 O 4.879715 2.005935 5.529810 3.833271 1.440537 16 O 4.431706 4.316750 5.688761 5.080478 3.625860 17 S 4.733486 3.576056 5.957514 4.875243 2.735532 18 H 4.873763 1.805522 5.396299 3.491128 1.107234 19 H 4.056527 4.983371 5.912396 5.551778 3.900087 11 12 13 14 15 11 C 0.000000 12 H 2.757747 0.000000 13 H 4.671946 2.482600 0.000000 14 H 1.102203 3.545683 5.419992 0.000000 15 O 2.675977 4.865778 5.914083 2.896175 0.000000 16 O 2.644855 3.826657 5.165425 3.575442 2.656267 17 S 1.851361 4.054548 5.634792 2.452611 1.683883 18 H 2.878495 4.990083 5.953304 2.458620 2.059882 19 H 1.102362 2.443550 4.747648 1.766087 3.660344 16 17 18 19 16 O 0.000000 17 S 1.457350 0.000000 18 H 4.308597 3.150227 0.000000 19 H 2.907676 2.455104 3.947232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8495607 0.8454172 0.6993027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2618298157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737010784816E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124537 0.000152680 0.001151531 2 6 0.000196470 -0.000494805 -0.000621183 3 6 -0.000291450 -0.000692069 -0.001558561 4 6 0.000045225 -0.000563785 -0.001046397 5 6 0.000561125 -0.000192811 -0.000071153 6 6 0.001275435 0.000168569 0.001311004 7 1 -0.000041810 -0.000137738 -0.000234397 8 1 0.000123396 0.000047093 0.000213368 9 1 0.000001020 -0.000056404 -0.000087233 10 6 -0.000057461 -0.000290530 -0.001582907 11 6 0.000299946 -0.000558984 -0.000373177 12 1 0.000049214 -0.000015165 -0.000002768 13 1 0.000144111 0.000063331 0.000221925 14 1 0.000098788 -0.000072788 -0.000007342 15 8 -0.001896599 0.000257927 0.001665089 16 8 -0.000089698 0.002599817 -0.000880481 17 16 -0.001733870 -0.000244891 0.002146820 18 1 0.000155613 0.000083304 -0.000196422 19 1 0.000036009 -0.000052752 -0.000047713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599817 RMS 0.000800526 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009847868 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90304 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894391 0.155255 -0.642840 2 6 0 1.944900 1.164947 -0.471116 3 6 0 0.745624 0.885372 0.192595 4 6 0 0.514305 -0.399832 0.726569 5 6 0 1.481067 -1.402492 0.568523 6 6 0 2.657611 -1.125994 -0.130831 7 1 0 -0.201330 2.771900 -0.390434 8 1 0 3.813990 0.360986 -1.187554 9 1 0 2.126290 2.158564 -0.878141 10 6 0 -0.372749 1.879615 0.243711 11 6 0 -0.822944 -0.678443 1.307496 12 1 0 1.302047 -2.401073 0.962053 13 1 0 3.392665 -1.915135 -0.285533 14 1 0 -1.048256 -0.054633 2.188008 15 8 0 -1.581471 1.319477 -0.303104 16 8 0 -1.669818 -1.190590 -1.144888 17 16 0 -2.014122 -0.288185 -0.053355 18 1 0 -0.604089 2.205792 1.276461 19 1 0 -0.949340 -1.726159 1.626352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396603 0.000000 3 C 2.418309 1.398906 0.000000 4 C 2.801466 2.435074 1.410811 0.000000 5 C 2.427233 2.808511 2.432390 1.401761 0.000000 6 C 1.399934 2.423255 2.793903 2.419960 1.396354 7 H 4.061284 2.682371 2.189893 3.437982 4.601696 8 H 1.088441 2.157113 3.405094 3.889812 3.411187 9 H 2.158378 1.088966 2.161881 3.423300 3.897470 10 C 3.799156 2.528483 1.497294 2.493170 3.783432 11 C 4.279888 3.771274 2.479704 1.484364 2.525628 12 H 3.412631 3.896631 3.420877 2.163552 1.088153 13 H 2.159273 3.408426 3.883075 3.406677 2.155556 14 H 4.858211 4.185367 2.843113 2.167155 3.291949 15 O 4.637259 3.533752 2.418582 2.899747 4.189032 16 O 4.784908 4.366773 3.454394 2.982959 3.592875 17 S 4.963630 4.237921 3.008974 2.648337 3.720854 18 H 4.486400 3.261094 2.177154 2.888333 4.227146 19 H 4.843884 4.597227 3.427632 2.170486 2.670326 6 7 8 9 10 6 C 0.000000 7 H 4.840921 0.000000 8 H 2.159858 4.750864 0.000000 9 H 3.410147 2.455983 2.485027 0.000000 10 C 4.284513 1.108015 4.677984 2.753463 0.000000 11 C 3.792540 3.895412 5.367201 4.639353 2.806772 12 H 2.158188 5.554189 4.308090 4.985577 4.652445 13 H 1.089486 5.907292 2.484328 4.306961 5.372016 14 H 4.500920 3.918538 5.933683 4.937332 2.824521 15 O 4.896920 2.005480 5.550852 3.844766 1.440059 16 O 4.445124 4.292667 5.699242 5.069361 3.610644 17 S 4.746896 3.572668 5.972832 4.879535 2.735271 18 H 4.870315 1.805888 5.384618 3.478435 1.107467 19 H 4.056845 4.985928 5.912999 5.551852 3.904582 11 12 13 14 15 11 C 0.000000 12 H 2.757241 0.000000 13 H 4.673169 2.482597 0.000000 14 H 1.102363 3.540151 5.413099 0.000000 15 O 2.676019 4.874197 5.933385 2.894502 0.000000 16 O 2.644556 3.838809 5.185768 3.575603 2.648932 17 S 1.850168 4.061075 5.651036 2.451766 1.683490 18 H 2.892693 4.995540 5.949446 2.477443 2.058120 19 H 1.102431 2.442447 4.748055 1.766137 3.660368 16 17 18 19 16 O 0.000000 17 S 1.457506 0.000000 18 H 4.305127 3.158564 0.000000 19 H 2.913021 2.454169 3.962558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8572615 0.8424170 0.6972321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1993274555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000578 -0.000102 -0.000110 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741114210099E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 0.000994951 0.000136850 0.001006959 2 6 0.000198248 -0.000454993 -0.000594129 3 6 -0.000230867 -0.000610408 -0.001399570 4 6 0.000072017 -0.000485286 -0.000924815 5 6 0.000556170 -0.000127550 0.000027757 6 6 0.001166094 0.000175384 0.001238703 7 1 -0.000044023 -0.000136679 -0.000211718 8 1 0.000105894 0.000040856 0.000184978 9 1 0.000002605 -0.000053578 -0.000083884 10 6 -0.000023950 -0.000244820 -0.001425248 11 6 0.000275892 -0.000519487 -0.000403430 12 1 0.000050459 -0.000007571 0.000011608 13 1 0.000128195 0.000062482 0.000208170 14 1 0.000083020 -0.000066308 -0.000013360 15 8 -0.001674970 0.000255273 0.001739292 16 8 -0.000328524 0.002244189 -0.000844921 17 16 -0.001515439 -0.000237126 0.001726556 18 1 0.000150579 0.000077608 -0.000193932 19 1 0.000033648 -0.000048835 -0.000049017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244189 RMS 0.000717144 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011686902 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.16877 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902437 0.156088 -0.634994 2 6 0 1.946272 1.161652 -0.475936 3 6 0 0.743832 0.880517 0.181514 4 6 0 0.514837 -0.403465 0.719316 5 6 0 1.485578 -1.403505 0.569232 6 6 0 2.667053 -1.124449 -0.120824 7 1 0 -0.203569 2.762544 -0.413021 8 1 0 3.826163 0.364583 -1.171605 9 1 0 2.126294 2.154129 -0.886415 10 6 0 -0.372343 1.877626 0.232339 11 6 0 -0.820729 -0.682742 1.304013 12 1 0 1.307150 -2.401748 0.963890 13 1 0 3.406998 -1.910779 -0.266089 14 1 0 -1.040862 -0.060625 2.187252 15 8 0 -1.591843 1.320781 -0.292372 16 8 0 -1.672367 -1.177719 -1.150377 17 16 0 -2.018647 -0.288766 -0.048326 18 1 0 -0.590023 2.215600 1.264515 19 1 0 -0.946021 -1.731078 1.621468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396678 0.000000 3 C 2.418896 1.398978 0.000000 4 C 2.801408 2.434589 1.410772 0.000000 5 C 2.426927 2.807960 2.432543 1.401765 0.000000 6 C 1.399839 2.423197 2.794651 2.420266 1.396399 7 H 4.060808 2.681163 2.189308 3.438300 4.601522 8 H 1.088435 2.157142 3.405566 3.889776 3.411008 9 H 2.158189 1.088996 2.161889 3.422930 3.896945 10 C 3.800019 2.527894 1.497550 2.495518 3.785655 11 C 4.280812 3.771777 2.480248 1.484454 2.525561 12 H 3.412315 3.896074 3.420921 2.163495 1.088155 13 H 2.159308 3.408458 3.883830 3.406995 2.155676 14 H 4.854034 4.184436 2.844972 2.166236 3.286977 15 O 4.655368 3.546445 2.423587 2.904244 4.199359 16 O 4.793067 4.361430 3.442134 2.979779 3.602867 17 S 4.975856 4.243483 3.008545 2.649712 3.728756 18 H 4.477388 3.251579 2.175892 2.894384 4.229593 19 H 4.843929 4.596993 3.427754 2.170378 2.669678 6 7 8 9 10 6 C 0.000000 7 H 4.840926 0.000000 8 H 2.159836 4.750201 0.000000 9 H 3.409930 2.454085 2.484625 0.000000 10 C 4.286619 1.108176 4.678440 2.751590 0.000000 11 C 3.793401 3.898601 5.368349 4.640125 2.811587 12 H 2.158109 5.554104 4.307940 4.985042 4.654987 13 H 1.089466 5.907430 2.484538 4.306795 5.374370 14 H 4.495283 3.928455 5.928798 4.937959 2.832917 15 O 4.913936 2.005129 5.571548 3.856410 1.439645 16 O 4.460200 4.269279 5.710777 5.059715 3.596818 17 S 4.760190 3.569034 5.987522 4.883715 2.735388 18 H 4.866583 1.806272 5.372489 3.465351 1.107700 19 H 4.056832 4.988288 5.913272 5.551885 3.909160 11 12 13 14 15 11 C 0.000000 12 H 2.756544 0.000000 13 H 4.674075 2.482592 0.000000 14 H 1.102542 3.534209 5.406054 0.000000 15 O 2.675288 4.882578 5.952485 2.891435 0.000000 16 O 2.644678 3.853036 5.207618 3.575817 2.642946 17 S 1.849066 4.068194 5.667096 2.450698 1.682963 18 H 2.907777 5.000954 5.945244 2.497178 2.056269 19 H 1.102490 2.441103 4.748046 1.766216 3.659742 16 17 18 19 16 O 0.000000 17 S 1.457623 0.000000 18 H 4.303230 3.168023 0.000000 19 H 2.918375 2.453366 3.978746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646728 0.8393158 0.6950847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1257050281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000199 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744832782071E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000874263 0.000124882 0.000874313 2 6 0.000190623 -0.000417938 -0.000562971 3 6 -0.000184620 -0.000542281 -0.001249666 4 6 0.000090958 -0.000423437 -0.000814870 5 6 0.000545893 -0.000074379 0.000107241 6 6 0.001064529 0.000182639 0.001163266 7 1 -0.000045488 -0.000135201 -0.000189504 8 1 0.000090484 0.000035858 0.000158782 9 1 0.000002964 -0.000050707 -0.000079824 10 6 -0.000002276 -0.000208342 -0.001284015 11 6 0.000250166 -0.000495701 -0.000423189 12 1 0.000051137 -0.000001251 0.000022949 13 1 0.000113801 0.000062047 0.000194248 14 1 0.000069683 -0.000063670 -0.000016794 15 8 -0.001456487 0.000249370 0.001747925 16 8 -0.000496912 0.001941440 -0.000794872 17 16 -0.001332534 -0.000207352 0.001390325 18 1 0.000142879 0.000070833 -0.000191432 19 1 0.000030939 -0.000046811 -0.000051913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941440 RMS 0.000644832 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013699592 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43452 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910249 0.156925 -0.627514 2 6 0 1.947674 1.158341 -0.480946 3 6 0 0.742256 0.875745 0.170624 4 6 0 0.515543 -0.406949 0.712293 5 6 0 1.490461 -1.404192 0.570645 6 6 0 2.676544 -1.122687 -0.110494 7 1 0 -0.205956 2.752838 -0.435905 8 1 0 3.837724 0.368022 -1.156575 9 1 0 2.126272 2.149593 -0.895072 10 6 0 -0.371684 1.875719 0.221045 11 6 0 -0.818532 -0.687297 1.300055 12 1 0 1.312864 -2.401921 0.966988 13 1 0 3.421340 -1.906121 -0.246153 14 1 0 -1.034009 -0.067125 2.186043 15 8 0 -1.601861 1.322139 -0.280694 16 8 0 -1.676147 -1.165429 -1.156026 17 16 0 -2.023046 -0.289299 -0.043831 18 1 0 -0.575383 2.225890 1.252257 19 1 0 -0.942659 -1.736357 1.615764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.419487 1.399085 0.000000 4 C 2.801366 2.434122 1.410712 0.000000 5 C 2.426617 2.807395 2.432682 1.401793 0.000000 6 C 1.399762 2.423133 2.795394 2.420575 1.396420 7 H 4.060321 2.680032 2.188712 3.438484 4.601291 8 H 1.088429 2.157166 3.406048 3.889747 3.410817 9 H 2.157993 1.089026 2.161920 3.422569 3.896405 10 C 3.800709 2.527221 1.497782 2.497813 3.787825 11 C 4.281593 3.772299 2.480881 1.484525 2.525356 12 H 3.412003 3.895505 3.420948 2.163447 1.088159 13 H 2.159353 3.408481 3.884581 3.407314 2.155779 14 H 4.850100 4.183901 2.847110 2.165301 3.281799 15 O 4.673023 3.558951 2.428547 2.908465 4.209527 16 O 4.802392 4.357490 3.431481 2.978156 3.614666 17 S 4.987704 4.248923 3.008357 2.651415 3.737017 18 H 4.468085 3.241831 2.174624 2.900607 4.231997 19 H 4.843729 4.596683 3.427892 2.170239 2.668835 6 7 8 9 10 6 C 0.000000 7 H 4.840908 0.000000 8 H 2.159823 4.749533 0.000000 9 H 3.409718 2.452351 2.484240 0.000000 10 C 4.288595 1.108327 4.678686 2.749638 0.000000 11 C 3.794043 3.901710 5.369306 4.640948 2.816556 12 H 2.158015 5.553959 4.307786 4.984494 4.657503 13 H 1.089446 5.907552 2.484747 4.306636 5.376580 14 H 4.489598 3.938588 5.924207 4.939077 2.841572 15 O 4.930608 2.004880 5.591654 3.867960 1.439280 16 O 4.476704 4.246510 5.723132 5.051322 3.584205 17 S 4.773376 3.565128 6.001574 4.887703 2.735773 18 H 4.862621 1.806666 5.360005 3.451924 1.107930 19 H 4.056499 4.990486 5.913234 5.551868 3.913866 11 12 13 14 15 11 C 0.000000 12 H 2.755670 0.000000 13 H 4.674698 2.482579 0.000000 14 H 1.102733 3.527773 5.398853 0.000000 15 O 2.673987 4.890905 5.971215 2.887439 0.000000 16 O 2.645080 3.869146 5.230761 3.576037 2.638128 17 S 1.848049 4.075932 5.682990 2.449468 1.682330 18 H 2.923707 5.006345 5.940752 2.517977 2.054351 19 H 1.102545 2.439522 4.747635 1.766324 3.658620 16 17 18 19 16 O 0.000000 17 S 1.457711 0.000000 18 H 4.302621 3.178324 0.000000 19 H 2.923489 2.452645 3.995801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8718062 0.8361461 0.6928869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0430409876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000580 -0.000103 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748206664478E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763672 0.000115997 0.000755143 2 6 0.000176796 -0.000383584 -0.000528836 3 6 -0.000149526 -0.000485148 -0.001109602 4 6 0.000103842 -0.000374635 -0.000715114 5 6 0.000530062 -0.000032318 0.000167774 6 6 0.000969601 0.000189149 0.001085201 7 1 -0.000046306 -0.000133142 -0.000168031 8 1 0.000077019 0.000031876 0.000135259 9 1 0.000002471 -0.000047885 -0.000075279 10 6 0.000009704 -0.000180245 -0.001157020 11 6 0.000224531 -0.000479509 -0.000431582 12 1 0.000051093 0.000003879 0.000031286 13 1 0.000100671 0.000061752 0.000180174 14 1 0.000058539 -0.000063016 -0.000018444 15 8 -0.001247555 0.000239073 0.001704212 16 8 -0.000608731 0.001688053 -0.000737364 17 16 -0.001177091 -0.000167990 0.001125601 18 1 0.000133161 0.000063253 -0.000188402 19 1 0.000028047 -0.000045559 -0.000054977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704212 RMS 0.000581025 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015850205 at pt 72 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70029 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917797 0.157789 -0.620415 2 6 0 1.949054 1.155018 -0.486110 3 6 0 0.740857 0.871028 0.159974 4 6 0 0.516402 -0.410333 0.705521 5 6 0 1.495686 -1.404582 0.572716 6 6 0 2.686058 -1.120696 -0.099901 7 1 0 -0.208475 2.742786 -0.458981 8 1 0 3.848652 0.371350 -1.142495 9 1 0 2.126144 2.144970 -0.904056 10 6 0 -0.370826 1.873854 0.209826 11 6 0 -0.816369 -0.692166 1.295669 12 1 0 1.319166 -2.401636 0.971247 13 1 0 3.435668 -1.901131 -0.225830 14 1 0 -1.027651 -0.074301 2.184521 15 8 0 -1.611428 1.323523 -0.268322 16 8 0 -1.680999 -1.153621 -1.161779 17 16 0 -2.027338 -0.289746 -0.039780 18 1 0 -0.560375 2.236543 1.239651 19 1 0 -0.939293 -1.742091 1.609161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420080 1.399220 0.000000 4 C 2.801352 2.433681 1.410634 0.000000 5 C 2.426307 2.806814 2.432801 1.401844 0.000000 6 C 1.399701 2.423057 2.796123 2.420894 1.396420 7 H 4.059784 2.678932 2.188108 3.438557 4.601003 8 H 1.088424 2.157185 3.406537 3.889741 3.410620 9 H 2.157789 1.089057 2.161969 3.422219 3.895850 10 C 3.801213 2.526440 1.497993 2.500079 3.789947 11 C 4.282266 3.772849 2.481599 1.484582 2.525035 12 H 3.411695 3.894923 3.420955 2.163406 1.088165 13 H 2.159407 3.408491 3.885320 3.407640 2.155867 14 H 4.846452 4.183810 2.849572 2.164361 3.276400 15 O 4.690073 3.571115 2.433400 2.912437 4.219486 16 O 4.812670 4.354725 3.422224 2.977895 3.628055 17 S 4.999179 4.254204 3.008355 2.653418 3.745626 18 H 4.458559 3.231901 2.173371 2.907009 4.234381 19 H 4.843315 4.596297 3.428037 2.170067 2.667819 6 7 8 9 10 6 C 0.000000 7 H 4.840843 0.000000 8 H 2.159821 4.748808 0.000000 9 H 3.409507 2.450699 2.483871 0.000000 10 C 4.290431 1.108470 4.678705 2.747562 0.000000 11 C 3.794503 3.904770 5.370115 4.641822 2.821705 12 H 2.157906 5.553766 4.307627 4.983933 4.660005 13 H 1.089427 5.907631 2.484955 4.306480 5.378634 14 H 4.483878 3.949068 5.919964 4.940738 2.850640 15 O 4.946813 2.004728 5.610997 3.879224 1.438952 16 O 4.494425 4.224244 5.736109 5.043952 3.572598 17 S 4.786460 3.560932 6.015005 4.891444 2.736329 18 H 4.858476 1.807060 5.347250 3.438205 1.108157 19 H 4.055884 4.992537 5.912923 5.551793 3.918717 11 12 13 14 15 11 C 0.000000 12 H 2.754641 0.000000 13 H 4.675080 2.482554 0.000000 14 H 1.102930 3.520806 5.391504 0.000000 15 O 2.672301 4.899156 5.989439 2.882907 0.000000 16 O 2.645671 3.886944 5.255002 3.576244 2.634265 17 S 1.847109 4.084281 5.698738 2.448124 1.681621 18 H 2.940410 5.011729 5.936021 2.539907 2.052389 19 H 1.102601 2.437739 4.746869 1.766457 3.657144 16 17 18 19 16 O 0.000000 17 S 1.457777 0.000000 18 H 4.303008 3.189210 0.000000 19 H 2.928231 2.451970 4.013683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786865 0.8329343 0.6906617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9533201789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751267092826E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663562 0.000109179 0.000649817 2 6 0.000159799 -0.000351558 -0.000492364 3 6 -0.000122742 -0.000436312 -0.000979967 4 6 0.000111926 -0.000335417 -0.000624786 5 6 0.000508647 0.000000114 0.000210801 6 6 0.000880185 0.000193911 0.001005254 7 1 -0.000046593 -0.000130464 -0.000147532 8 1 0.000065301 0.000028654 0.000114577 9 1 0.000001532 -0.000045137 -0.000070354 10 6 0.000014303 -0.000158829 -0.001042389 11 6 0.000200059 -0.000465570 -0.000429394 12 1 0.000050243 0.000007949 0.000036874 13 1 0.000088558 0.000061361 0.000166018 14 1 0.000049294 -0.000063139 -0.000018962 15 8 -0.001052898 0.000224729 0.001621953 16 8 -0.000676010 0.001477399 -0.000676693 17 16 -0.001042437 -0.000127735 0.000919208 18 1 0.000122119 0.000055199 -0.000184640 19 1 0.000025152 -0.000044334 -0.000057420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621953 RMS 0.000523748 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018129836 at pt 72 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96608 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.925073 0.158698 -0.613690 2 6 0 1.950377 1.151684 -0.491391 3 6 0 0.739602 0.866338 0.149595 4 6 0 0.517394 -0.413657 0.699010 5 6 0 1.501220 -1.404703 0.575382 6 6 0 2.695575 -1.118470 -0.089098 7 1 0 -0.211122 2.732387 -0.482176 8 1 0 3.858957 0.374612 -1.129343 9 1 0 2.125858 2.140269 -0.913313 10 6 0 -0.369817 1.871994 0.198667 11 6 0 -0.814251 -0.697379 1.290909 12 1 0 1.326012 -2.400941 0.976543 13 1 0 3.449958 -1.895794 -0.205219 14 1 0 -1.021737 -0.082250 2.182799 15 8 0 -1.620479 1.324904 -0.255476 16 8 0 -1.686777 -1.142187 -1.167600 17 16 0 -2.031541 -0.290088 -0.036085 18 1 0 -0.545171 2.247462 1.226664 19 1 0 -0.935949 -1.748328 1.601642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420670 1.399378 0.000000 4 C 2.801373 2.433266 1.410539 0.000000 5 C 2.425999 2.806218 2.432896 1.401916 0.000000 6 C 1.399652 2.422965 2.796831 2.421228 1.396404 7 H 4.059174 2.677832 2.187498 3.438536 4.600658 8 H 1.088419 2.157198 3.407030 3.889767 3.410421 9 H 2.157578 1.089088 2.162031 3.421882 3.895280 10 C 3.801527 2.525535 1.498186 2.502336 3.792022 11 C 4.282863 3.773433 2.482392 1.484629 2.524617 12 H 3.411391 3.894330 3.420940 2.163373 1.088172 13 H 2.159465 3.408484 3.886039 3.407975 2.155943 14 H 4.843110 4.184178 2.852376 2.163419 3.270777 15 O 4.706421 3.582830 2.438103 2.916185 4.229193 16 O 4.823721 4.352929 3.414161 2.978819 3.642832 17 S 5.010296 4.259305 3.008494 2.655693 3.754552 18 H 4.448868 3.221831 2.172146 2.913591 4.236766 19 H 4.842720 4.595839 3.428176 2.169861 2.666661 6 7 8 9 10 6 C 0.000000 7 H 4.840712 0.000000 8 H 2.159829 4.747997 0.000000 9 H 3.409294 2.449073 2.483515 0.000000 10 C 4.292122 1.108606 4.678493 2.745335 0.000000 11 C 3.794814 3.907799 5.370816 4.642745 2.827047 12 H 2.157782 5.553530 4.307465 4.983362 4.662499 13 H 1.089409 5.907645 2.485161 4.306326 5.380523 14 H 4.478132 3.959971 5.916095 4.942960 2.860218 15 O 4.962466 2.004667 5.629469 3.890065 1.438648 16 O 4.513173 4.202343 5.749549 5.037397 3.561791 17 S 4.799443 3.556442 6.027853 4.894909 2.736975 18 H 4.854189 1.807449 5.334292 3.424235 1.108378 19 H 4.055032 4.994445 5.912384 5.551653 3.923720 11 12 13 14 15 11 C 0.000000 12 H 2.753484 0.000000 13 H 4.675262 2.482515 0.000000 14 H 1.103132 3.513303 5.384015 0.000000 15 O 2.670381 4.907300 6.007058 2.878151 0.000000 16 O 2.646398 3.906240 5.280166 3.576439 2.631141 17 S 1.846238 4.093199 5.714345 2.446702 1.680864 18 H 2.957806 5.017123 5.931097 2.562980 2.050399 19 H 1.102660 2.435800 4.745806 1.766612 3.655437 16 17 18 19 16 O 0.000000 17 S 1.457827 0.000000 18 H 4.304124 3.200467 0.000000 19 H 2.932550 2.451313 4.032326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853444 0.8297016 0.6884279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8583110941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000568 -0.000118 -0.000171 Rot= 1.000000 0.000217 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754038895697E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573772 0.000103651 0.000557888 2 6 0.000142225 -0.000321477 -0.000454048 3 6 -0.000102047 -0.000393465 -0.000860951 4 6 0.000116072 -0.000302710 -0.000543425 5 6 0.000482071 0.000024457 0.000238208 6 6 0.000795280 0.000196062 0.000924293 7 1 -0.000046480 -0.000127260 -0.000128164 8 1 0.000055133 0.000025964 0.000096696 9 1 0.000000498 -0.000042444 -0.000065093 10 6 0.000013636 -0.000142185 -0.000938617 11 6 0.000177302 -0.000450597 -0.000418276 12 1 0.000048572 0.000011096 0.000040058 13 1 0.000077273 0.000060681 0.000151877 14 1 0.000041641 -0.000063291 -0.000018846 15 8 -0.000875572 0.000207481 0.001514116 16 8 -0.000708597 0.001301527 -0.000615175 17 16 -0.000923549 -0.000091782 0.000758533 18 1 0.000110388 0.000046986 -0.000180197 19 1 0.000022383 -0.000042694 -0.000058877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514116 RMS 0.000471588 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020568477 at pt 72 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.23189 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932081 0.159665 -0.607316 2 6 0 1.951624 1.148344 -0.496751 3 6 0 0.738466 0.861659 0.139503 4 6 0 0.518504 -0.416947 0.692760 5 6 0 1.507020 -1.404583 0.578574 6 6 0 2.705069 -1.116013 -0.078138 7 1 0 -0.213897 2.721632 -0.505455 8 1 0 3.868673 0.377841 -1.117062 9 1 0 2.125392 2.135504 -0.922781 10 6 0 -0.368700 1.870109 0.187541 11 6 0 -0.812179 -0.702944 1.285828 12 1 0 1.333339 -2.399882 0.982744 13 1 0 3.464183 -1.890108 -0.184410 14 1 0 -1.016213 -0.091014 2.180959 15 8 0 -1.628980 1.326252 -0.242330 16 8 0 -1.693352 -1.131025 -1.173461 17 16 0 -2.035667 -0.290323 -0.032666 18 1 0 -0.529903 2.258574 1.213256 19 1 0 -0.932641 -1.755081 1.593232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421256 1.399557 0.000000 4 C 2.801434 2.432881 1.410429 0.000000 5 C 2.425697 2.805608 2.432964 1.402008 0.000000 6 C 1.399613 2.422856 2.797513 2.421579 1.396376 7 H 4.058476 2.676712 2.186885 3.438431 4.600253 8 H 1.088415 2.157206 3.407525 3.889830 3.410223 9 H 2.157361 1.089119 2.162104 3.421560 3.894698 10 C 3.801654 2.524501 1.498364 2.504597 3.794054 11 C 4.283406 3.774051 2.483253 1.484669 2.524122 12 H 3.411092 3.893725 3.420903 2.163348 1.088181 13 H 2.159526 3.408458 3.886731 3.408322 2.156007 14 H 4.840076 4.184997 2.855526 2.162481 3.264936 15 O 4.722014 3.594037 2.442631 2.919730 4.238614 16 O 4.835394 4.351932 3.407111 2.980771 3.658804 17 S 5.021078 4.264226 3.008740 2.658207 3.763751 18 H 4.439057 3.211652 2.170962 2.920357 4.239174 19 H 4.841976 4.595312 3.428302 2.169625 2.665394 6 7 8 9 10 6 C 0.000000 7 H 4.840504 0.000000 8 H 2.159846 4.747083 0.000000 9 H 3.409078 2.447444 2.483173 0.000000 10 C 4.293666 1.108737 4.678053 2.742945 0.000000 11 C 3.795005 3.910800 5.371438 4.643713 2.832580 12 H 2.157645 5.553249 4.307302 4.982780 4.664988 13 H 1.089390 5.907579 2.485366 4.306171 5.382246 14 H 4.472369 3.971336 5.912603 4.945732 2.870365 15 O 4.977509 2.004689 5.647019 3.900412 1.438359 16 O 4.532777 4.180668 5.763331 5.031487 3.551597 17 S 4.812318 3.551654 6.040164 4.898097 2.737652 18 H 4.849802 1.807830 5.321184 3.410043 1.108595 19 H 4.053988 4.996202 5.911654 5.551445 3.928867 11 12 13 14 15 11 C 0.000000 12 H 2.752218 0.000000 13 H 4.675279 2.482461 0.000000 14 H 1.103335 3.505280 5.376398 0.000000 15 O 2.668346 4.915304 6.024005 2.873406 0.000000 16 O 2.647229 3.926841 5.306091 3.576630 2.628567 17 S 1.845427 4.102620 5.729807 2.445229 1.680080 18 H 2.975825 5.022551 5.926024 2.587182 2.048395 19 H 1.102724 2.433748 4.744502 1.766784 3.653600 16 17 18 19 16 O 0.000000 17 S 1.457866 0.000000 18 H 4.305742 3.211934 0.000000 19 H 2.936447 2.450658 4.051667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8918114 0.8264650 0.6861997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7595179836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000559 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756542555209E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493924 0.000098524 0.000478496 2 6 0.000125601 -0.000292880 -0.000414228 3 6 -0.000085574 -0.000354633 -0.000752588 4 6 0.000117023 -0.000274446 -0.000470605 5 6 0.000450708 0.000042204 0.000252151 6 6 0.000714408 0.000195268 0.000843032 7 1 -0.000046104 -0.000123718 -0.000109990 8 1 0.000046336 0.000023629 0.000081445 9 1 -0.000000381 -0.000039773 -0.000059545 10 6 0.000009390 -0.000128570 -0.000844545 11 6 0.000156420 -0.000432782 -0.000400138 12 1 0.000046124 0.000013441 0.000041212 13 1 0.000066691 0.000059575 0.000137856 14 1 0.000035294 -0.000063035 -0.000018442 15 8 -0.000717040 0.000188758 0.001391897 16 8 -0.000714270 0.001152554 -0.000553960 17 16 -0.000816861 -0.000062552 0.000632497 18 1 0.000098494 0.000038865 -0.000175306 19 1 0.000019817 -0.000040426 -0.000059239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391897 RMS 0.000423582 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023235165 at pt 72 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.49771 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938833 0.160699 -0.601255 2 6 0 1.952793 1.145005 -0.502151 3 6 0 0.737428 0.856981 0.129700 4 6 0 0.519714 -0.420222 0.686762 5 6 0 1.513039 -1.404250 0.582220 6 6 0 2.714516 -1.113334 -0.067067 7 1 0 -0.216810 2.710503 -0.528823 8 1 0 3.877846 0.381065 -1.105569 9 1 0 2.124752 2.130689 -0.932393 10 6 0 -0.367511 1.868179 0.176414 11 6 0 -0.810154 -0.708853 1.280472 12 1 0 1.341070 -2.398503 0.989709 13 1 0 3.478305 -1.884088 -0.163493 14 1 0 -1.011030 -0.100592 2.179063 15 8 0 -1.636925 1.327548 -0.229014 16 8 0 -1.700608 -1.120048 -1.179342 17 16 0 -2.039724 -0.290457 -0.029453 18 1 0 -0.514667 2.269845 1.199380 19 1 0 -0.929374 -1.762335 1.583978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.421836 1.399752 0.000000 4 C 2.801535 2.432522 1.410307 0.000000 5 C 2.425401 2.804986 2.433005 1.402118 0.000000 6 C 1.399584 2.422729 2.798167 2.421946 1.396336 7 H 4.057688 2.675569 2.186267 3.438248 4.599781 8 H 1.088411 2.157208 3.408021 3.889931 3.410029 9 H 2.157137 1.089152 2.162184 3.421251 3.894103 10 C 3.801601 2.523339 1.498530 2.506871 3.796042 11 C 4.283914 3.774706 2.484174 1.484704 2.523560 12 H 3.410796 3.893109 3.420845 2.163331 1.088191 13 H 2.159588 3.408413 3.887394 3.408680 2.156062 14 H 4.837341 4.186248 2.859011 2.161551 3.258889 15 O 4.736841 3.604719 2.446970 2.923086 4.247716 16 O 4.847568 4.351596 3.400921 2.983610 3.675785 17 S 5.031554 4.268979 3.009073 2.660925 3.773168 18 H 4.429159 3.201379 2.169825 2.927316 4.241633 19 H 4.841108 4.594719 3.428406 2.169359 2.664042 6 7 8 9 10 6 C 0.000000 7 H 4.840209 0.000000 8 H 2.159873 4.746064 0.000000 9 H 3.408856 2.445805 2.482843 0.000000 10 C 4.295066 1.108864 4.677397 2.740390 0.000000 11 C 3.795098 3.913770 5.372006 4.644722 2.838304 12 H 2.157496 5.552916 4.307136 4.982190 4.667470 13 H 1.089373 5.907420 2.485570 4.306013 5.383804 14 H 4.466592 3.983176 5.909476 4.949031 2.881107 15 O 4.991911 2.004789 5.663645 3.910242 1.438077 16 O 4.553079 4.159082 5.777364 5.026098 3.541853 17 S 4.825074 3.546569 6.051991 4.901031 2.738318 18 H 4.845350 1.808199 5.307961 3.395637 1.108806 19 H 4.052788 4.997795 5.910769 5.551166 3.934152 11 12 13 14 15 11 C 0.000000 12 H 2.750859 0.000000 13 H 4.675157 2.482392 0.000000 14 H 1.103539 3.496761 5.368665 0.000000 15 O 2.666275 4.923128 6.040238 2.868826 0.000000 16 O 2.648146 3.948548 5.332621 3.576827 2.626387 17 S 1.844668 4.112459 5.745108 2.443727 1.679289 18 H 2.994416 5.028041 5.920845 2.612495 2.046386 19 H 1.102794 2.431621 4.743007 1.766970 3.651704 16 17 18 19 16 O 0.000000 17 S 1.457898 0.000000 18 H 4.307685 3.223504 0.000000 19 H 2.939944 2.449992 4.071655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981169 0.8232386 0.6839872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6581898587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000549 -0.000138 -0.000203 Rot= 1.000000 0.000221 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758795682582E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423298 0.000093545 0.000410456 2 6 0.000111089 -0.000265516 -0.000373409 3 6 -0.000072212 -0.000318612 -0.000654475 4 6 0.000115226 -0.000248886 -0.000405904 5 6 0.000415506 0.000054503 0.000254645 6 6 0.000637123 0.000191209 0.000762366 7 1 -0.000045606 -0.000120096 -0.000092982 8 1 0.000038745 0.000021529 0.000068584 9 1 -0.000000959 -0.000037086 -0.000053768 10 6 0.000002811 -0.000116588 -0.000759275 11 6 0.000137367 -0.000411357 -0.000376805 12 1 0.000042991 0.000015080 0.000040698 13 1 0.000056746 0.000057959 0.000124064 14 1 0.000030005 -0.000062147 -0.000017973 15 8 -0.000577431 0.000169885 0.001264207 16 8 -0.000699069 0.001023656 -0.000493622 17 16 -0.000719937 -0.000040599 0.000532036 18 1 0.000086827 0.000030995 -0.000170304 19 1 0.000017481 -0.000037474 -0.000058539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264207 RMS 0.000379087 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026253094 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 8.76353 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945351 0.161804 -0.595465 2 6 0 1.953894 1.141674 -0.507548 3 6 0 0.736475 0.852303 0.120182 4 6 0 0.521007 -0.423488 0.681001 5 6 0 1.519223 -1.403729 0.586241 6 6 0 2.723889 -1.110451 -0.055933 7 1 0 -0.219876 2.698970 -0.552324 8 1 0 3.886535 0.384303 -1.094762 9 1 0 2.123967 2.125842 -0.942070 10 6 0 -0.366279 1.866189 0.165240 11 6 0 -0.808174 -0.715085 1.274883 12 1 0 1.349117 -2.396847 0.997294 13 1 0 3.492283 -1.877760 -0.142553 14 1 0 -1.006146 -0.110958 2.177148 15 8 0 -1.644326 1.328773 -0.215607 16 8 0 -1.708437 -1.109193 -1.185219 17 16 0 -2.043717 -0.290503 -0.026393 18 1 0 -0.499521 2.281277 1.184975 19 1 0 -0.926147 -1.770058 1.573943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396732 0.000000 3 C 2.422410 1.399960 0.000000 4 C 2.801674 2.432189 1.410173 0.000000 5 C 2.425111 2.804352 2.433020 1.402244 0.000000 6 C 1.399562 2.422585 2.798792 2.422330 1.396288 7 H 4.056813 2.674406 2.185647 3.437985 4.599232 8 H 1.088407 2.157205 3.408517 3.890069 3.409838 9 H 2.156908 1.089184 2.162271 3.420954 3.893498 10 C 3.801380 2.522056 1.498687 2.509164 3.797989 11 C 4.284400 3.775398 2.485152 1.484738 2.522942 12 H 3.410504 3.892484 3.420764 2.163320 1.088202 13 H 2.159650 3.408349 3.888026 3.409051 2.156110 14 H 4.834885 4.187901 2.862815 2.160631 3.252650 15 O 4.750920 3.614888 2.451120 2.926258 4.256474 16 O 4.860143 4.351817 3.395458 2.987204 3.693591 17 S 5.041748 4.273585 3.009478 2.663813 3.782742 18 H 4.419193 3.191014 2.168741 2.934488 4.244182 19 H 4.840136 4.594064 3.428485 2.169067 2.662628 6 7 8 9 10 6 C 0.000000 7 H 4.839819 0.000000 8 H 2.159907 4.744948 0.000000 9 H 3.408628 2.444171 2.482523 0.000000 10 C 4.296329 1.108989 4.676539 2.737678 0.000000 11 C 3.795110 3.916702 5.372538 4.645772 2.844214 12 H 2.157336 5.552513 4.306969 4.981590 4.669943 13 H 1.089355 5.907156 2.485773 4.305851 5.385201 14 H 4.460807 3.995490 5.906691 4.952818 2.892458 15 O 5.005658 2.004963 5.679380 3.919578 1.437798 16 O 4.573927 4.137447 5.791582 5.021144 3.532424 17 S 4.837692 3.541179 6.063387 4.903751 2.738949 18 H 4.840873 1.808557 5.294638 3.381001 1.109013 19 H 4.051462 4.999204 5.909752 5.550816 3.939567 11 12 13 14 15 11 C 0.000000 12 H 2.749415 0.000000 13 H 4.674919 2.482310 0.000000 14 H 1.103741 3.487780 5.360827 0.000000 15 O 2.664220 4.930727 6.055736 2.864503 0.000000 16 O 2.649132 3.971153 5.359603 3.577038 2.624488 17 S 1.843952 4.122614 5.760224 2.442209 1.678502 18 H 3.013559 5.033640 5.915608 2.638914 2.044375 19 H 1.102870 2.429448 4.741359 1.767164 3.649798 16 17 18 19 16 O 0.000000 17 S 1.457924 0.000000 18 H 4.309824 3.235120 0.000000 19 H 2.943076 2.449311 4.092264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042870 0.8200350 0.6817973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5553655677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760814010559E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361120 0.000088456 0.000352507 2 6 0.000099020 -0.000239185 -0.000332092 3 6 -0.000061135 -0.000284517 -0.000566116 4 6 0.000111127 -0.000225084 -0.000348789 5 6 0.000377335 0.000062339 0.000247722 6 6 0.000563346 0.000183969 0.000683057 7 1 -0.000045118 -0.000116688 -0.000077016 8 1 0.000032204 0.000019594 0.000057845 9 1 -0.000001181 -0.000034349 -0.000047843 10 6 -0.000005289 -0.000105240 -0.000682091 11 6 0.000119991 -0.000386268 -0.000349833 12 1 0.000039297 0.000016089 0.000038855 13 1 0.000047419 0.000055798 0.000110611 14 1 0.000025571 -0.000060544 -0.000017566 15 8 -0.000455819 0.000151943 0.001137579 16 8 -0.000667740 0.000909532 -0.000434569 17 16 -0.000631160 -0.000025390 0.000450207 18 1 0.000075640 0.000023433 -0.000165586 19 1 0.000015372 -0.000033888 -0.000056881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137579 RMS 0.000337682 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029804080 at pt 71 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02937 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951657 0.162984 -0.589894 2 6 0 1.954948 1.138365 -0.512893 3 6 0 0.735597 0.847628 0.110936 4 6 0 0.522364 -0.426746 0.675454 5 6 0 1.525518 -1.403044 0.590556 6 6 0 2.733158 -1.107387 -0.044781 7 1 0 -0.223121 2.686984 -0.576046 8 1 0 3.894802 0.387568 -1.084528 9 1 0 2.123082 2.120988 -0.951726 10 6 0 -0.365027 1.864134 0.153963 11 6 0 -0.806237 -0.721614 1.269098 12 1 0 1.357385 -2.394953 1.005354 13 1 0 3.506068 -1.871163 -0.121676 14 1 0 -1.001521 -0.122062 2.175238 15 8 0 -1.651208 1.329917 -0.202148 16 8 0 -1.716736 -1.098413 -1.191069 17 16 0 -2.047648 -0.290476 -0.023443 18 1 0 -0.484495 2.292909 1.169956 19 1 0 -0.922957 -1.778205 1.563198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396684 0.000000 3 C 2.422978 1.400181 0.000000 4 C 2.801847 2.431879 1.410027 0.000000 5 C 2.424825 2.803706 2.433009 1.402385 0.000000 6 C 1.399547 2.422425 2.799389 2.422730 1.396231 7 H 4.055857 2.673236 2.185021 3.437632 4.598590 8 H 1.088404 2.157197 3.409012 3.890242 3.409649 9 H 2.156673 1.089217 2.162363 3.420667 3.892881 10 C 3.801003 2.520659 1.498836 2.511483 3.799898 11 C 4.284873 3.776129 2.486184 1.484770 2.522271 12 H 3.410214 3.891849 3.420663 2.163315 1.088214 13 H 2.159711 3.408266 3.888629 3.409434 2.156151 14 H 4.832683 4.189920 2.866919 2.159725 3.246238 15 O 4.764288 3.624584 2.455089 2.929243 4.264861 16 O 4.873030 4.352512 3.390609 2.991423 3.712034 17 S 5.051688 4.278075 3.009949 2.666832 3.792403 18 H 4.409171 3.180539 2.167714 2.941908 4.246872 19 H 4.839075 4.593350 3.428536 2.168751 2.661166 6 7 8 9 10 6 C 0.000000 7 H 4.839326 0.000000 8 H 2.159949 4.743749 0.000000 9 H 3.408394 2.442571 2.482211 0.000000 10 C 4.297463 1.109113 4.675495 2.734814 0.000000 11 C 3.795052 3.919581 5.373045 4.646865 2.850313 12 H 2.157166 5.552018 4.306799 4.980982 4.672408 13 H 1.089337 5.906776 2.485974 4.305683 5.386445 14 H 4.455018 4.008268 5.904217 4.957048 2.904420 15 O 5.018753 2.005209 5.694282 3.928476 1.437520 16 O 4.595173 4.115625 5.805932 5.016576 3.523196 17 S 4.850145 3.535469 6.074402 4.906309 2.739531 18 H 4.836413 1.808904 5.281218 3.366088 1.109217 19 H 4.050033 5.000404 5.908623 5.550396 3.945106 11 12 13 14 15 11 C 0.000000 12 H 2.747888 0.000000 13 H 4.674579 2.482215 0.000000 14 H 1.103942 3.478376 5.352899 0.000000 15 O 2.662201 4.938051 6.070492 2.860472 0.000000 16 O 2.650171 3.994434 5.386875 3.577264 2.622793 17 S 1.843270 4.132977 5.775118 2.440686 1.677729 18 H 3.033264 5.039411 5.910363 2.666457 2.042362 19 H 1.102952 2.427247 4.739588 1.767363 3.647905 16 17 18 19 16 O 0.000000 17 S 1.457949 0.000000 18 H 4.312067 3.246772 0.000000 19 H 2.945876 2.448611 4.113496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103439 0.8168661 0.6796346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4519353261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000526 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762612081880E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306530 0.000083223 0.000303335 2 6 0.000089337 -0.000213811 -0.000290869 3 6 -0.000051859 -0.000251878 -0.000486864 4 6 0.000105110 -0.000202482 -0.000298639 5 6 0.000337232 0.000066488 0.000233327 6 6 0.000493138 0.000173779 0.000605878 7 1 -0.000044769 -0.000113799 -0.000061883 8 1 0.000026568 0.000017785 0.000048946 9 1 -0.000001062 -0.000031541 -0.000041872 10 6 -0.000014452 -0.000093903 -0.000612351 11 6 0.000104135 -0.000357936 -0.000320482 12 1 0.000035190 0.000016529 0.000035999 13 1 0.000038728 0.000053096 0.000097612 14 1 0.000021832 -0.000058236 -0.000017273 15 8 -0.000350570 0.000135718 0.001016348 16 8 -0.000624122 0.000806493 -0.000377268 17 16 -0.000549504 -0.000015881 0.000382011 18 1 0.000065067 0.000016135 -0.000161555 19 1 0.000013469 -0.000029780 -0.000054401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016348 RMS 0.000299105 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034163810 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.29520 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957777 0.164240 -0.584487 2 6 0 1.955981 1.135093 -0.518135 3 6 0 0.734786 0.842965 0.101946 4 6 0 0.523767 -0.429991 0.670096 5 6 0 1.531863 -1.402220 0.595082 6 6 0 2.742290 -1.104168 -0.033659 7 1 0 -0.226579 2.674476 -0.600113 8 1 0 3.902713 0.390873 -1.074743 9 1 0 2.122157 2.116156 -0.961264 10 6 0 -0.363776 1.862014 0.142511 11 6 0 -0.804345 -0.728403 1.263148 12 1 0 1.365769 -2.392865 1.013738 13 1 0 3.519605 -1.864346 -0.100950 14 1 0 -0.997123 -0.133841 2.173345 15 8 0 -1.657606 1.330971 -0.188641 16 8 0 -1.725401 -1.087681 -1.196865 17 16 0 -2.051517 -0.290395 -0.020571 18 1 0 -0.469594 2.304815 1.154213 19 1 0 -0.919798 -1.786720 1.551818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396622 0.000000 3 C 2.423540 1.400413 0.000000 4 C 2.802051 2.431587 1.409872 0.000000 5 C 2.424543 2.803049 2.432975 1.402539 0.000000 6 C 1.399538 2.422249 2.799962 2.423145 1.396167 7 H 4.054831 2.672075 2.184386 3.437174 4.597832 8 H 1.088402 2.157184 3.409508 3.890444 3.409462 9 H 2.156432 1.089249 2.162460 3.420388 3.892253 10 C 3.800484 2.519154 1.498981 2.513834 3.801775 11 C 4.285339 3.776901 2.487270 1.484804 2.521549 12 H 3.409926 3.891204 3.420541 2.163316 1.088227 13 H 2.159773 3.408166 3.889205 3.409828 2.156186 14 H 4.830706 4.192264 2.871298 2.158835 3.239671 15 O 4.776999 3.633861 2.458888 2.932030 4.272852 16 O 4.886151 4.353616 3.386271 2.996140 3.730921 17 S 5.061395 4.282479 3.010482 2.669943 3.802078 18 H 4.399092 3.169923 2.166749 2.949626 4.249772 19 H 4.837937 4.592581 3.428559 2.168416 2.659667 6 7 8 9 10 6 C 0.000000 7 H 4.838720 0.000000 8 H 2.159997 4.742485 0.000000 9 H 3.408153 2.441047 2.481906 0.000000 10 C 4.298479 1.109238 4.674279 2.731807 0.000000 11 C 3.794934 3.922389 5.373538 4.648004 2.856604 12 H 2.156986 5.551399 4.306627 4.980365 4.674865 13 H 1.089319 5.906264 2.486174 4.305508 5.387548 14 H 4.449226 4.021499 5.902016 4.961670 2.916994 15 O 5.031204 2.005531 5.708424 3.937013 1.437242 16 O 4.616664 4.093460 5.820370 5.012364 3.514065 17 S 4.862406 3.529410 6.085085 4.908763 2.740061 18 H 4.832019 1.809244 5.267683 3.350822 1.109419 19 H 4.048519 5.001363 5.907398 5.549912 3.950768 11 12 13 14 15 11 C 0.000000 12 H 2.746277 0.000000 13 H 4.674149 2.482109 0.000000 14 H 1.104141 3.468594 5.344894 0.000000 15 O 2.660219 4.945045 6.084509 2.856727 0.000000 16 O 2.651243 4.018159 5.414270 3.577502 2.621258 17 S 1.842613 4.143431 5.789748 2.439165 1.676974 18 H 3.053577 5.045442 5.905171 2.695173 2.040343 19 H 1.103039 2.425028 4.737717 1.767565 3.646033 16 17 18 19 16 O 0.000000 17 S 1.457973 0.000000 18 H 4.314354 3.258483 0.000000 19 H 2.948374 2.447894 4.135387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163062 0.8137439 0.6775029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3487058688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000514 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764203789953E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258676 0.000077880 0.000261644 2 6 0.000081665 -0.000189415 -0.000250388 3 6 -0.000044097 -0.000220464 -0.000416029 4 6 0.000097566 -0.000180844 -0.000254753 5 6 0.000296287 0.000067604 0.000213353 6 6 0.000426723 0.000161045 0.000531590 7 1 -0.000044675 -0.000111734 -0.000047283 8 1 0.000021699 0.000016087 0.000041611 9 1 -0.000000661 -0.000028657 -0.000035973 10 6 -0.000024462 -0.000082261 -0.000549425 11 6 0.000089668 -0.000327080 -0.000289754 12 1 0.000030832 0.000016455 0.000032426 13 1 0.000030711 0.000049890 0.000085178 14 1 0.000018666 -0.000055298 -0.000017097 15 8 -0.000259656 0.000121744 0.000903035 16 8 -0.000571472 0.000712273 -0.000322337 17 16 -0.000474361 -0.000010880 0.000324048 18 1 0.000055142 0.000008958 -0.000158600 19 1 0.000011749 -0.000025305 -0.000051246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903035 RMS 0.000263227 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039666679 at pt 72 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56104 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963734 0.165571 -0.579188 2 6 0 1.957021 1.131876 -0.523221 3 6 0 0.734036 0.838327 0.093198 4 6 0 0.525192 -0.433212 0.664900 5 6 0 1.538195 -1.401283 0.599733 6 6 0 2.751248 -1.100829 -0.022613 7 1 0 -0.230296 2.661354 -0.624684 8 1 0 3.910328 0.394228 -1.065282 9 1 0 2.121257 2.111382 -0.970580 10 6 0 -0.362545 1.859832 0.130802 11 6 0 -0.802498 -0.735414 1.257065 12 1 0 1.374163 -2.390627 1.022295 13 1 0 3.532833 -1.857368 -0.080466 14 1 0 -0.992923 -0.146218 2.171475 15 8 0 -1.663558 1.331931 -0.175062 16 8 0 -1.734327 -1.076980 -1.202582 17 16 0 -2.055322 -0.290277 -0.017752 18 1 0 -0.454811 2.317100 1.137602 19 1 0 -0.916667 -1.795544 1.539889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396548 0.000000 3 C 2.424099 1.400656 0.000000 4 C 2.802282 2.431310 1.409706 0.000000 5 C 2.424262 2.802380 2.432921 1.402705 0.000000 6 C 1.399534 2.422059 2.800515 2.423574 1.396096 7 H 4.053742 2.670947 2.183739 3.436587 4.596931 8 H 1.088399 2.157166 3.410005 3.890673 3.409274 9 H 2.156185 1.089282 2.162562 3.420113 3.891613 10 C 3.799833 2.517549 1.499124 2.516225 3.803627 11 C 4.285802 3.777716 2.488410 1.484839 2.520776 12 H 3.409638 3.890549 3.420399 2.163321 1.088241 13 H 2.159834 3.408049 3.889756 3.410234 2.156215 14 H 4.828923 4.194888 2.875926 2.157964 3.232974 15 O 4.789107 3.642778 2.462532 2.934603 4.280419 16 O 4.899421 4.355070 3.382346 3.001226 3.750055 17 S 5.070890 4.286830 3.011075 2.673106 3.811690 18 H 4.388951 3.159118 2.165850 2.957714 4.252969 19 H 4.836731 4.591763 3.428558 2.168066 2.658135 6 7 8 9 10 6 C 0.000000 7 H 4.837986 0.000000 8 H 2.160051 4.741177 0.000000 9 H 3.407906 2.439654 2.481605 0.000000 10 C 4.299389 1.109363 4.672907 2.728660 0.000000 11 C 3.794761 3.925103 5.374022 4.649192 2.863098 12 H 2.156797 5.550617 4.306452 4.979737 4.677319 13 H 1.089300 5.905605 2.486373 4.305326 5.388523 14 H 4.443436 4.035167 5.900047 4.966627 2.930181 15 O 5.043022 2.005933 5.721887 3.945277 1.436965 16 O 4.638241 4.070776 5.834847 5.008493 3.504934 17 S 4.874436 3.522955 6.095477 4.911176 2.740535 18 H 4.827748 1.809578 5.254006 3.335098 1.109619 19 H 4.046929 5.002041 5.906090 5.549369 3.956557 11 12 13 14 15 11 C 0.000000 12 H 2.744577 0.000000 13 H 4.673635 2.481995 0.000000 14 H 1.104337 3.458481 5.336829 0.000000 15 O 2.658257 4.951652 6.097792 2.853229 0.000000 16 O 2.652326 4.042086 5.441611 3.577745 2.619859 17 S 1.841975 4.153858 5.804066 2.437654 1.676242 18 H 3.074573 5.051845 5.900100 2.725141 2.038312 19 H 1.103131 2.422794 4.735760 1.767765 3.644174 16 17 18 19 16 O 0.000000 17 S 1.457999 0.000000 18 H 4.316643 3.270304 0.000000 19 H 2.950601 2.447163 4.158002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221890 0.8106811 0.6754058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2464619000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000227 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765602858429E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000216773 0.000072477 0.000226195 2 6 0.000075442 -0.000166098 -0.000211342 3 6 -0.000037676 -0.000190217 -0.000352954 4 6 0.000088899 -0.000160167 -0.000216417 5 6 0.000255604 0.000066277 0.000189660 6 6 0.000364461 0.000146309 0.000460942 7 1 -0.000044931 -0.000110776 -0.000032851 8 1 0.000017476 0.000014494 0.000035577 9 1 -0.000000067 -0.000025711 -0.000030271 10 6 -0.000035257 -0.000070235 -0.000492647 11 6 0.000076502 -0.000294599 -0.000258474 12 1 0.000026396 0.000015927 0.000028421 13 1 0.000023433 0.000046240 0.000073424 14 1 0.000015975 -0.000051844 -0.000017013 15 8 -0.000180906 0.000110360 0.000798820 16 8 -0.000512723 0.000625741 -0.000270488 17 16 -0.000405414 -0.000009228 0.000274066 18 1 0.000045831 0.000001683 -0.000157076 19 1 0.000010183 -0.000020632 -0.000047572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798820 RMS 0.000230034 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 = 0.000000061 at pt 48 Maximum DWI gradient std dev = 0.046899791 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82689 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969547 0.166980 -0.573941 2 6 0 1.958099 1.128737 -0.528090 3 6 0 0.733339 0.833730 0.084677 4 6 0 0.526618 -0.436400 0.659843 5 6 0 1.544452 -1.400259 0.604424 6 6 0 2.759991 -1.097404 -0.011697 7 1 0 -0.234329 2.647499 -0.649946 8 1 0 3.917704 0.397640 -1.056022 9 1 0 2.120447 2.106705 -0.979562 10 6 0 -0.361355 1.857591 0.118741 11 6 0 -0.800698 -0.742608 1.250881 12 1 0 1.382460 -2.388287 1.030875 13 1 0 3.545688 -1.850298 -0.060323 14 1 0 -0.988897 -0.159111 2.169632 15 8 0 -1.669101 1.332794 -0.161368 16 8 0 -1.743402 -1.066297 -1.208194 17 16 0 -2.059055 -0.290141 -0.014964 18 1 0 -0.440133 2.329890 1.119952 19 1 0 -0.913558 -1.804613 1.527498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396462 0.000000 3 C 2.424657 1.400911 0.000000 4 C 2.802533 2.431044 1.409531 0.000000 5 C 2.423980 2.801698 2.432848 1.402884 0.000000 6 C 1.399535 2.421858 2.801051 2.424015 1.396016 7 H 4.052601 2.669875 2.183074 3.435844 4.595852 8 H 1.088397 2.157143 3.410506 3.890923 3.409083 9 H 2.155930 1.089314 2.162669 3.419842 3.890961 10 C 3.799063 2.515847 1.499268 2.518666 3.805466 11 C 4.286266 3.778575 2.489607 1.484876 2.519948 12 H 3.409350 3.889882 3.420240 2.163329 1.088256 13 H 2.159896 3.407916 3.890288 3.410650 2.156239 14 H 4.827298 4.197743 2.880775 2.157113 3.226171 15 O 4.800667 3.651398 2.466034 2.936940 4.287533 16 O 4.912752 4.356814 3.378737 3.006546 3.769230 17 S 5.080183 4.291159 3.011724 2.676278 3.821161 18 H 4.378742 3.148068 2.165023 2.966255 4.256567 19 H 4.835466 4.590904 3.428535 2.167704 2.656573 6 7 8 9 10 6 C 0.000000 7 H 4.837108 0.000000 8 H 2.160109 4.739846 0.000000 9 H 3.407652 2.438457 2.481307 0.000000 10 C 4.300210 1.109492 4.671388 2.725375 0.000000 11 C 3.794534 3.927690 5.374503 4.650435 2.869808 12 H 2.156601 5.549622 4.306273 4.979099 4.679781 13 H 1.089281 5.904775 2.486572 4.305135 5.389386 14 H 4.437652 4.049254 5.898267 4.971857 2.943984 15 O 5.054218 2.006422 5.734746 3.953360 1.436689 16 O 4.659734 4.047373 5.849307 5.004952 3.495702 17 S 4.886194 3.516044 6.105612 4.913610 2.740952 18 H 4.823668 1.809909 5.240153 3.318786 1.109818 19 H 4.045272 5.002391 5.904709 5.548778 3.962481 11 12 13 14 15 11 C 0.000000 12 H 2.742780 0.000000 13 H 4.673040 2.481874 0.000000 14 H 1.104531 3.448090 5.328722 0.000000 15 O 2.656288 4.957813 6.110345 2.849915 0.000000 16 O 2.653397 4.065968 5.468705 3.577984 2.618588 17 S 1.841346 4.164135 5.818014 2.436158 1.675535 18 H 3.096352 5.058752 5.895235 2.756464 2.036258 19 H 1.103226 2.420539 4.733723 1.767962 3.642312 16 17 18 19 16 O 0.000000 17 S 1.458030 0.000000 18 H 4.318896 3.282303 0.000000 19 H 2.952585 2.446421 4.181428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280040 0.8076915 0.6733478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1460212948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766823286380E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180103 0.000067153 0.000195821 2 6 0.000070143 -0.000144063 -0.000174501 3 6 -0.000032540 -0.000161257 -0.000297007 4 6 0.000079477 -0.000140475 -0.000182953 5 6 0.000216387 0.000063039 0.000164010 6 6 0.000306766 0.000130155 0.000394764 7 1 -0.000045612 -0.000111180 -0.000018156 8 1 0.000013793 0.000013003 0.000030594 9 1 0.000000615 -0.000022737 -0.000024898 10 6 -0.000046804 -0.000057893 -0.000441328 11 6 0.000064591 -0.000261497 -0.000227387 12 1 0.000022051 0.000015010 0.000024249 13 1 0.000016969 0.000042231 0.000062467 14 1 0.000013684 -0.000048008 -0.000016977 15 8 -0.000112215 0.000101819 0.000704009 16 8 -0.000450631 0.000546506 -0.000222531 17 16 -0.000342586 -0.000009883 0.000230651 18 1 0.000037053 -0.000005980 -0.000157292 19 1 0.000008755 -0.000015944 -0.000043537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704009 RMS 0.000199627 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056554695 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09273 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975231 0.168463 -0.568695 2 6 0 1.959240 1.125698 -0.532683 3 6 0 0.732689 0.829190 0.076375 4 6 0 0.528020 -0.439539 0.654904 5 6 0 1.550570 -1.399176 0.609075 6 6 0 2.768477 -1.093936 -0.000964 7 1 0 -0.238746 2.632771 -0.676097 8 1 0 3.924885 0.401117 -1.046850 9 1 0 2.119790 2.102170 -0.988097 10 6 0 -0.360230 1.855291 0.106229 11 6 0 -0.798949 -0.749940 1.244634 12 1 0 1.390554 -2.385892 1.039334 13 1 0 3.558098 -1.843211 -0.040627 14 1 0 -0.985026 -0.172427 2.167818 15 8 0 -1.674269 1.333557 -0.147506 16 8 0 -1.752505 -1.055620 -1.213678 17 16 0 -2.062711 -0.290005 -0.012191 18 1 0 -0.425549 2.343325 1.101062 19 1 0 -0.910471 -1.813860 1.514745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396364 0.000000 3 C 2.425216 1.401177 0.000000 4 C 2.802802 2.430786 1.409347 0.000000 5 C 2.423694 2.801003 2.432760 1.403073 0.000000 6 C 1.399541 2.421645 2.801576 2.424468 1.395929 7 H 4.051419 2.668891 2.182384 3.434906 4.594553 8 H 1.088395 2.157115 3.411011 3.891190 3.408888 9 H 2.155666 1.089346 2.162782 3.419571 3.890295 10 C 3.798185 2.514052 1.499415 2.521166 3.807305 11 C 4.286731 3.779482 2.490863 1.484917 2.519065 12 H 3.409060 3.889204 3.420063 2.163341 1.088272 13 H 2.159959 3.407769 3.890804 3.411075 2.156258 14 H 4.825800 4.200779 2.885813 2.156286 3.219292 15 O 4.811724 3.659776 2.469404 2.939015 4.294163 16 O 4.926039 4.358779 3.375342 3.011967 3.788240 17 S 5.089277 4.295488 3.012425 2.679415 3.830409 18 H 4.368457 3.136711 2.164278 2.975346 4.260682 19 H 4.834150 4.590012 3.428498 2.167336 2.654981 6 7 8 9 10 6 C 0.000000 7 H 4.836066 0.000000 8 H 2.160171 4.738519 0.000000 9 H 3.407391 2.437535 2.481008 0.000000 10 C 4.300958 1.109625 4.669735 2.721948 0.000000 11 C 3.794256 3.930110 5.374983 4.651737 2.876746 12 H 2.156396 5.548360 4.306091 4.978450 4.682261 13 H 1.089261 5.903750 2.486770 4.304934 5.390156 14 H 4.431882 4.063733 5.896632 4.977296 2.958405 15 O 5.064799 2.007011 5.747068 3.961344 1.436415 16 O 4.680963 4.023019 5.863674 5.001719 3.486257 17 S 4.897633 3.508595 6.115511 4.916117 2.741307 18 H 4.819857 1.810241 5.226086 3.301741 1.110017 19 H 4.043554 5.002353 5.903267 5.548152 3.968546 11 12 13 14 15 11 C 0.000000 12 H 2.740878 0.000000 13 H 4.672366 2.481747 0.000000 14 H 1.104723 3.437482 5.320594 0.000000 15 O 2.654279 4.963470 6.122168 2.846713 0.000000 16 O 2.654431 4.089560 5.495348 3.578208 2.617443 17 S 1.840718 4.174145 5.831531 2.434681 1.674858 18 H 3.119027 5.066314 5.890669 2.789264 2.034173 19 H 1.103324 2.418254 4.731613 1.768153 3.640426 16 17 18 19 16 O 0.000000 17 S 1.458068 0.000000 18 H 4.321072 3.294551 0.000000 19 H 2.954359 2.445675 4.205767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337583 0.8047904 0.6713353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0482716203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000474 -0.000188 -0.000332 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767879741446E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148144 0.000061881 0.000169526 2 6 0.000065124 -0.000123525 -0.000140604 3 6 -0.000028598 -0.000133679 -0.000247761 4 6 0.000069735 -0.000122013 -0.000153762 5 6 0.000179653 0.000058450 0.000138124 6 6 0.000254220 0.000113363 0.000333837 7 1 -0.000046756 -0.000113152 -0.000002748 8 1 0.000010569 0.000011609 0.000026445 9 1 0.000001287 -0.000019785 -0.000019980 10 6 -0.000059057 -0.000045386 -0.000394783 11 6 0.000053917 -0.000228811 -0.000197231 12 1 0.000017962 0.000013791 0.000020155 13 1 0.000011401 0.000037969 0.000052433 14 1 0.000011730 -0.000043946 -0.000016940 15 8 -0.000051680 0.000096245 0.000618436 16 8 -0.000387890 0.000474703 -0.000179149 17 16 -0.000285915 -0.000011936 0.000192799 18 1 0.000028708 -0.000014359 -0.000159487 19 1 0.000007446 -0.000011419 -0.000039311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618436 RMS 0.000172209 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069646713 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35857 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980788 0.170018 -0.563409 2 6 0 1.960462 1.122785 -0.536943 3 6 0 0.732076 0.824727 0.068289 4 6 0 0.529376 -0.442615 0.650070 5 6 0 1.556489 -1.398063 0.613612 6 6 0 2.776658 -1.090466 0.009527 7 1 0 -0.243625 2.617010 -0.703325 8 1 0 3.931900 0.404662 -1.037674 9 1 0 2.119339 2.097823 -0.996075 10 6 0 -0.359201 1.852931 0.093166 11 6 0 -0.797258 -0.757365 1.238364 12 1 0 1.398348 -2.383493 1.047542 13 1 0 3.569993 -1.836187 -0.021491 14 1 0 -0.981294 -0.186069 2.166041 15 8 0 -1.679088 1.334218 -0.133422 16 8 0 -1.761508 -1.044936 -1.219016 17 16 0 -2.066278 -0.289887 -0.009421 18 1 0 -0.411059 2.357534 1.080721 19 1 0 -0.907408 -1.823219 1.501737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396255 0.000000 3 C 2.425776 1.401455 0.000000 4 C 2.803082 2.430532 1.409153 0.000000 5 C 2.423404 2.800294 2.432659 1.403272 0.000000 6 C 1.399552 2.421422 2.802095 2.424930 1.395832 7 H 4.050207 2.668031 2.181664 3.433731 4.592989 8 H 1.088393 2.157081 3.411522 3.891469 3.408686 9 H 2.155394 1.089377 2.162901 3.419298 3.889616 10 C 3.797210 2.512168 1.499569 2.523735 3.809159 11 C 4.287197 3.780437 2.492179 1.484963 2.518122 12 H 3.408768 3.888515 3.419872 2.163354 1.088290 13 H 2.160023 3.407608 3.891310 3.411508 2.156271 14 H 4.824396 4.203945 2.891006 2.155484 3.212369 15 O 4.822311 3.667950 2.472646 2.940801 4.300277 16 O 4.939160 4.360883 3.372055 3.017354 3.806879 17 S 5.098165 4.299832 3.013169 2.682475 3.839357 18 H 4.358097 3.124989 2.163625 2.985082 4.265437 19 H 4.832793 4.589100 3.428454 2.166968 2.653359 6 7 8 9 10 6 C 0.000000 7 H 4.834836 0.000000 8 H 2.160237 4.737223 0.000000 9 H 3.407123 2.436977 2.480706 0.000000 10 C 4.301650 1.109762 4.667958 2.718378 0.000000 11 C 3.793926 3.932311 5.375462 4.653102 2.883924 12 H 2.156184 5.546768 4.305905 4.977789 4.684772 13 H 1.089239 5.902503 2.486968 4.304723 5.390853 14 H 4.426138 4.078562 5.895103 4.982878 2.973438 15 O 5.074761 2.007709 5.758900 3.969296 1.436143 16 O 4.701738 3.997468 5.877849 4.998760 3.476481 17 S 4.908698 3.500516 6.125181 4.918743 2.741588 18 H 4.816399 1.810574 5.211775 3.283816 1.110215 19 H 4.041777 5.001853 5.901777 5.547507 3.974755 11 12 13 14 15 11 C 0.000000 12 H 2.738867 0.000000 13 H 4.671614 2.481615 0.000000 14 H 1.104913 3.426720 5.312476 0.000000 15 O 2.652196 4.968567 6.133257 2.843540 0.000000 16 O 2.655409 4.112628 5.521326 3.578408 2.616426 17 S 1.840086 4.183777 5.844547 2.433229 1.674219 18 H 3.142706 5.074681 5.886505 2.823652 2.032047 19 H 1.103423 2.415929 4.729430 1.768338 3.638494 16 17 18 19 16 O 0.000000 17 S 1.458117 0.000000 18 H 4.323113 3.307113 0.000000 19 H 2.955962 2.444930 4.231113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394549 0.8019946 0.6693770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9541913849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000458 -0.000194 -0.000364 Rot= 1.000000 0.000241 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768787847909E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120489 0.000056755 0.000146508 2 6 0.000059977 -0.000104786 -0.000110397 3 6 -0.000025840 -0.000107683 -0.000204871 4 6 0.000060069 -0.000104969 -0.000128393 5 6 0.000146420 0.000053034 0.000113530 6 6 0.000207359 0.000096701 0.000278982 7 1 -0.000048356 -0.000116807 0.000013781 8 1 0.000007743 0.000010303 0.000022949 9 1 0.000001853 -0.000016927 -0.000015636 10 6 -0.000071843 -0.000032931 -0.000352379 11 6 0.000044490 -0.000197595 -0.000168744 12 1 0.000014270 0.000012374 0.000016348 13 1 0.000006804 0.000033586 0.000043444 14 1 0.000010066 -0.000039823 -0.000016864 15 8 0.000002262 0.000093669 0.000541721 16 8 -0.000327113 0.000410653 -0.000140966 17 16 -0.000235601 -0.000014557 0.000159852 18 1 0.000020694 -0.000023767 -0.000163800 19 1 0.000006255 -0.000007231 -0.000035065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541721 RMS 0.000148074 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087424805 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.62441 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986212 0.171640 -0.558058 2 6 0 1.961773 1.120020 -0.540820 3 6 0 0.731490 0.820358 0.060423 4 6 0 0.530664 -0.445614 0.645341 5 6 0 1.562155 -1.396946 0.617974 6 6 0 2.784490 -1.087038 0.019720 7 1 0 -0.249047 2.600054 -0.731775 8 1 0 3.938761 0.408271 -1.028433 9 1 0 2.119127 2.093707 -1.003404 10 6 0 -0.358300 1.850498 0.079471 11 6 0 -0.795631 -0.764839 1.232116 12 1 0 1.405761 -2.381132 1.055390 13 1 0 3.581304 -1.829306 -0.003026 14 1 0 -0.977696 -0.199936 2.164310 15 8 0 -1.683573 1.334779 -0.119068 16 8 0 -1.770281 -1.034226 -1.224198 17 16 0 -2.069742 -0.289802 -0.006644 18 1 0 -0.396685 2.372621 1.058721 19 1 0 -0.904375 -1.832620 1.488585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426339 1.401744 0.000000 4 C 2.803371 2.430280 1.408951 0.000000 5 C 2.423108 2.799574 2.432550 1.403480 0.000000 6 C 1.399568 2.421192 2.802610 2.425398 1.395726 7 H 4.048984 2.667338 2.180906 3.432272 4.591109 8 H 1.088392 2.157042 3.412039 3.891756 3.408477 9 H 2.155112 1.089408 2.163026 3.419024 3.888925 10 C 3.796152 2.510199 1.499732 2.526380 3.811040 11 C 4.287663 3.781438 2.493554 1.485015 2.517119 12 H 3.408473 3.887815 3.419669 2.163370 1.088309 13 H 2.160088 3.407437 3.891810 3.411948 2.156279 14 H 4.823062 4.207195 2.896317 2.154710 3.205438 15 O 4.832441 3.675941 2.475758 2.942272 4.305845 16 O 4.951977 4.363028 3.368767 3.022580 3.824957 17 S 5.106824 4.304191 3.013944 2.685419 3.847933 18 H 4.347675 3.112854 2.163076 2.995547 4.270942 19 H 4.831405 4.588178 3.428410 2.166607 2.651706 6 7 8 9 10 6 C 0.000000 7 H 4.833398 0.000000 8 H 2.160305 4.735995 0.000000 9 H 3.406850 2.436887 2.480400 0.000000 10 C 4.302304 1.109906 4.666069 2.714667 0.000000 11 C 3.793545 3.934225 5.375941 4.654530 2.891338 12 H 2.155965 5.544778 4.305715 4.977118 4.687326 13 H 1.089216 5.901008 2.487165 4.304503 5.391498 14 H 4.420436 4.093676 5.893647 4.988539 2.989061 15 O 5.084097 2.008530 5.770268 3.977253 1.435872 16 O 4.721870 3.970469 5.891713 4.996019 3.466248 17 S 4.919334 3.491707 6.134612 4.921511 2.741776 18 H 4.813380 1.810911 5.197208 3.264883 1.110413 19 H 4.039948 5.000806 5.900249 5.546856 3.981101 11 12 13 14 15 11 C 0.000000 12 H 2.736743 0.000000 13 H 4.670784 2.481480 0.000000 14 H 1.105101 3.415873 5.304401 0.000000 15 O 2.650007 4.973061 6.143600 2.840321 0.000000 16 O 2.656312 4.134963 5.546429 3.578577 2.615534 17 S 1.839442 4.192935 5.856996 2.431806 1.673628 18 H 3.167472 5.083993 5.882847 2.859711 2.029872 19 H 1.103521 2.413555 4.727179 1.768513 3.636498 16 17 18 19 16 O 0.000000 17 S 1.458177 0.000000 18 H 4.324938 3.320033 0.000000 19 H 2.957435 2.444193 4.257533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450915 0.7993211 0.6674843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8648279291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000440 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769564309594E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096873 0.000051792 0.000126213 2 6 0.000054426 -0.000088094 -0.000084469 3 6 -0.000024195 -0.000083538 -0.000168134 4 6 0.000050842 -0.000089570 -0.000106536 5 6 0.000117474 0.000047313 0.000091472 6 6 0.000166732 0.000080976 0.000230933 7 1 -0.000050339 -0.000122081 0.000031687 8 1 0.000005301 0.000009088 0.000019964 9 1 0.000002248 -0.000014254 -0.000011944 10 6 -0.000084900 -0.000020735 -0.000313741 11 6 0.000036352 -0.000168849 -0.000142667 12 1 0.000011091 0.000010871 0.000013002 13 1 0.000003214 0.000029249 0.000035611 14 1 0.000008655 -0.000035802 -0.000016712 15 8 0.000050830 0.000094036 0.000473467 16 8 -0.000270737 0.000354679 -0.000108477 17 16 -0.000191975 -0.000017103 0.000131482 18 1 0.000012927 -0.000034447 -0.000170165 19 1 0.000005181 -0.000003534 -0.000030986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473467 RMS 0.000127574 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111216717 at pt 142 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.89024 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991487 0.173319 -0.552635 2 6 0 1.963169 1.117422 -0.544279 3 6 0 0.730921 0.816099 0.052791 4 6 0 0.531866 -0.448523 0.640724 5 6 0 1.567527 -1.395845 0.622122 6 6 0 2.791933 -1.083688 0.029566 7 1 0 -0.255090 2.581756 -0.761519 8 1 0 3.945458 0.411936 -1.019103 9 1 0 2.119164 2.089856 -1.010018 10 6 0 -0.357566 1.847975 0.065091 11 6 0 -0.794077 -0.772319 1.225935 12 1 0 1.412735 -2.378847 1.062809 13 1 0 3.591978 -1.822638 0.014675 14 1 0 -0.974231 -0.213930 2.162634 15 8 0 -1.687727 1.335243 -0.104418 16 8 0 -1.778702 -1.023471 -1.229218 17 16 0 -2.073091 -0.289763 -0.003857 18 1 0 -0.382470 2.388629 1.034896 19 1 0 -0.901381 -1.842004 1.475398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.426904 1.402043 0.000000 4 C 2.803663 2.430030 1.408742 0.000000 5 C 2.422806 2.798845 2.432435 1.403695 0.000000 6 C 1.399588 2.420957 2.803124 2.425871 1.395612 7 H 4.047773 2.666860 2.180107 3.430478 4.588868 8 H 1.088390 2.156998 3.412559 3.892046 3.408261 9 H 2.154822 1.089438 2.163155 3.418747 3.888225 10 C 3.795025 2.508157 1.499908 2.529100 3.812956 11 C 4.288127 3.782484 2.494986 1.485073 2.516058 12 H 3.408177 3.887108 3.419457 2.163386 1.088329 13 H 2.160156 3.407257 3.892305 3.412392 2.156281 14 H 4.821780 4.210486 2.901713 2.153966 3.198536 15 O 4.842107 3.683743 2.478726 2.943408 4.310845 16 O 4.964350 4.365107 3.365379 3.027536 3.842314 17 S 5.115227 4.308552 3.014734 2.688214 3.856082 18 H 4.337215 3.100288 2.162642 3.006794 4.277279 19 H 4.829996 4.587259 3.428371 2.166257 2.650028 6 7 8 9 10 6 C 0.000000 7 H 4.831734 0.000000 8 H 2.160374 4.734879 0.000000 9 H 3.406572 2.437376 2.480090 0.000000 10 C 4.302936 1.110054 4.664087 2.710823 0.000000 11 C 3.793114 3.935772 5.376416 4.656018 2.898972 12 H 2.155740 5.542328 4.305522 4.976441 4.689929 13 H 1.089193 5.899246 2.487361 4.304275 5.392110 14 H 4.414799 4.108977 5.892241 4.994221 3.005231 15 O 5.092792 2.009484 5.781169 3.985219 1.435602 16 O 4.741189 3.941801 5.905129 4.993417 3.455440 17 S 4.929492 3.482069 6.143781 4.924424 2.741843 18 H 4.810874 1.811251 5.182393 3.244860 1.110607 19 H 4.038074 4.999114 5.898697 5.546216 3.987561 11 12 13 14 15 11 C 0.000000 12 H 2.734513 0.000000 13 H 4.669883 2.481342 0.000000 14 H 1.105286 3.405009 5.296408 0.000000 15 O 2.647690 4.976922 6.153185 2.836994 0.000000 16 O 2.657130 4.156405 5.570471 3.578714 2.614763 17 S 1.838784 4.201551 5.868821 2.430417 1.673100 18 H 3.193353 5.094347 5.879784 2.897462 2.027647 19 H 1.103618 2.411133 4.724867 1.768678 3.634426 16 17 18 19 16 O 0.000000 17 S 1.458253 0.000000 18 H 4.326442 3.333315 0.000000 19 H 2.958824 2.443472 4.285039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506622 0.7967857 0.6656697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7812099169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000419 -0.000205 -0.000436 Rot= 1.000000 0.000257 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770226807199E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077147 0.000047045 0.000108395 2 6 0.000048444 -0.000073646 -0.000063141 3 6 -0.000023546 -0.000061530 -0.000137441 4 6 0.000042393 -0.000076051 -0.000087996 5 6 0.000093294 0.000041764 0.000072829 6 6 0.000132726 0.000066930 0.000190201 7 1 -0.000052552 -0.000128671 0.000050948 8 1 0.000003250 0.000007972 0.000017396 9 1 0.000002439 -0.000011854 -0.000008938 10 6 -0.000097759 -0.000009066 -0.000278794 11 6 0.000029508 -0.000143424 -0.000119727 12 1 0.000008488 0.000009399 0.000010221 13 1 0.000000611 0.000025144 0.000029011 14 1 0.000007461 -0.000032046 -0.000016469 15 8 0.000094625 0.000096944 0.000413327 16 8 -0.000220981 0.000307184 -0.000081592 17 16 -0.000155157 -0.000019199 0.000107284 18 1 0.000005368 -0.000046462 -0.000178241 19 1 0.000004239 -0.000000432 -0.000027273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413327 RMS 0.000111033 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 = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.141935733 at pt 188 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15606 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996591 0.175045 -0.547150 2 6 0 1.964631 1.115001 -0.547312 3 6 0 0.730357 0.811961 0.045407 4 6 0 0.532973 -0.451334 0.636234 5 6 0 1.572585 -1.394774 0.626043 6 6 0 2.798966 -1.080443 0.039031 7 1 0 -0.261819 2.562006 -0.792521 8 1 0 3.951970 0.415639 -1.009703 9 1 0 2.119435 2.086290 -1.015896 10 6 0 -0.357035 1.845332 0.050017 11 6 0 -0.792602 -0.779770 1.219858 12 1 0 1.419248 -2.376659 1.069774 13 1 0 3.601991 -1.816230 0.031548 14 1 0 -0.970901 -0.227974 2.161025 15 8 0 -1.691538 1.335616 -0.089471 16 8 0 -1.786680 -1.012647 -1.234080 17 16 0 -2.076314 -0.289775 -0.001060 18 1 0 -0.368485 2.405522 1.009146 19 1 0 -0.898439 -1.851319 1.462262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395872 0.000000 3 C 2.427468 1.402348 0.000000 4 C 2.803955 2.429780 1.408529 0.000000 5 C 2.422500 2.798112 2.432317 1.403915 0.000000 6 C 1.399612 2.420720 2.803636 2.426345 1.395491 7 H 4.046607 2.666652 2.179264 3.428302 4.586226 8 H 1.088388 2.156948 3.413080 3.892337 3.408039 9 H 2.154527 1.089467 2.163288 3.418469 3.887521 10 C 3.793847 2.506056 1.500099 2.531884 3.814909 11 C 4.288586 3.783567 2.496467 1.485138 2.514947 12 H 3.407880 3.886399 3.419239 2.163403 1.088351 13 H 2.160225 3.407072 3.892796 3.412837 2.156278 14 H 4.820542 4.213789 2.907161 2.153256 3.191695 15 O 4.851284 3.691323 2.481529 2.944196 4.315263 16 O 4.976160 4.367021 3.361809 3.032151 3.858852 17 S 5.123342 4.312890 3.015524 2.690841 3.863774 18 H 4.326756 3.087302 2.162332 3.018826 4.284480 19 H 4.828576 4.586351 3.428341 2.165923 2.648331 6 7 8 9 10 6 C 0.000000 7 H 4.829836 0.000000 8 H 2.160445 4.733928 0.000000 9 H 3.406293 2.438559 2.479777 0.000000 10 C 4.303558 1.110206 4.662032 2.706868 0.000000 11 C 3.792639 3.936860 5.376886 4.657559 2.906786 12 H 2.155511 5.539362 4.305326 4.975761 4.692578 13 H 1.089168 5.897208 2.487555 4.304041 5.392704 14 H 4.409246 4.124344 5.890875 4.999882 3.021884 15 O 5.100831 2.010575 5.791577 3.993156 1.435328 16 O 4.759575 3.911307 5.917977 4.990867 3.443956 17 S 4.939141 3.471521 6.152656 4.927462 2.741753 18 H 4.808930 1.811592 5.167370 3.223732 1.110798 19 H 4.036166 4.996676 5.897132 5.545593 3.994094 11 12 13 14 15 11 C 0.000000 12 H 2.732189 0.000000 13 H 4.668915 2.481201 0.000000 14 H 1.105470 3.394184 5.288531 0.000000 15 O 2.645238 4.980143 6.161998 2.833525 0.000000 16 O 2.657863 4.176870 5.593329 3.578819 2.614101 17 S 1.838111 4.209598 5.879989 2.429067 1.672652 18 H 3.220304 5.105772 5.877377 2.936840 2.025371 19 H 1.103712 2.408671 4.722503 1.768833 3.632277 16 17 18 19 16 O 0.000000 17 S 1.458345 0.000000 18 H 4.327496 3.346912 0.000000 19 H 2.960169 2.442769 4.313567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561604 0.7943993 0.6639447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7042042891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000396 -0.000211 -0.000474 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770793642386E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 0.000061182 0.000042794 0.000093056 2 6 0.000042426 -0.000061582 -0.000046428 3 6 -0.000023821 -0.000042010 -0.000112585 4 6 0.000034984 -0.000064521 -0.000072753 5 6 0.000074137 0.000036711 0.000057975 6 6 0.000105356 0.000055061 0.000157052 7 1 -0.000054747 -0.000135989 0.000071137 8 1 0.000001600 0.000006971 0.000015209 9 1 0.000002439 -0.000009793 -0.000006608 10 6 -0.000109746 0.000001683 -0.000247762 11 6 0.000023970 -0.000122020 -0.000100422 12 1 0.000006469 0.000008067 0.000008031 13 1 -0.000001096 0.000021445 0.000023661 14 1 0.000006495 -0.000028712 -0.000016191 15 8 0.000133618 0.000101754 0.000360999 16 8 -0.000179444 0.000268122 -0.000060251 17 16 -0.000125317 -0.000020444 0.000087278 18 1 -0.000001945 -0.000059583 -0.000187374 19 1 0.000003440 0.000002043 -0.000024021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360999 RMS 0.000098604 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179305573 at pt 186 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42188 # 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 3.001506 0.176810 -0.541629 2 6 0 1.966136 1.112760 -0.549930 3 6 0 0.729793 0.807949 0.038282 4 6 0 0.533984 -0.454048 0.631886 5 6 0 1.577334 -1.393739 0.629746 6 6 0 2.805588 -1.077310 0.048107 7 1 0 -0.269269 2.540750 -0.824627 8 1 0 3.958269 0.419370 -1.000273 9 1 0 2.119900 2.083014 -1.021060 10 6 0 -0.356735 1.842531 0.034289 11 6 0 -0.791210 -0.787172 1.213906 12 1 0 1.425317 -2.374572 1.076304 13 1 0 3.611353 -1.810096 0.047585 14 1 0 -0.967708 -0.242018 2.159487 15 8 0 -1.694983 1.335906 -0.074265 16 8 0 -1.794176 -1.001737 -1.238791 17 16 0 -2.079407 -0.289836 0.001746 18 1 0 -0.354815 2.423170 0.981459 19 1 0 -0.895560 -1.860538 1.449226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.428027 1.402657 0.000000 4 C 2.804244 2.429534 1.408312 0.000000 5 C 2.422191 2.797381 2.432198 1.404138 0.000000 6 C 1.399639 2.420482 2.804144 2.426816 1.395364 7 H 4.045525 2.666768 2.178380 3.425706 4.583160 8 H 1.088386 2.156894 3.413597 3.892625 3.407812 9 H 2.154228 1.089495 2.163421 3.418193 3.886818 10 C 3.792637 2.503918 1.500306 2.534714 3.816888 11 C 4.289039 3.784681 2.497990 1.485213 2.513795 12 H 3.407584 3.885692 3.419018 2.163422 1.088373 13 H 2.160296 3.406883 3.893281 3.413280 2.156270 14 H 4.819347 4.217084 2.912637 2.152580 3.184934 15 O 4.859933 3.698627 2.484139 2.944636 4.319103 16 O 4.987342 4.368704 3.358020 3.036400 3.874555 17 S 5.131150 4.317180 3.016301 2.693298 3.871013 18 H 4.316345 3.073946 2.162152 3.031592 4.292517 19 H 4.827154 4.585458 3.428317 2.165607 2.646630 6 7 8 9 10 6 C 0.000000 7 H 4.827709 0.000000 8 H 2.160516 4.733200 0.000000 9 H 3.406014 2.440540 2.479465 0.000000 10 C 4.304178 1.110359 4.659932 2.702834 0.000000 11 C 3.792126 3.937398 5.377349 4.659141 2.914721 12 H 2.155279 5.535843 4.305129 4.975083 4.695259 13 H 1.089143 5.894900 2.487745 4.303805 5.393291 14 H 4.403794 4.139632 5.889547 5.005494 3.038930 15 O 5.108202 2.011803 5.801447 4.000990 1.435047 16 O 4.776991 3.878929 5.930182 4.988295 3.431739 17 S 4.948277 3.460016 6.161214 4.930591 2.741468 18 H 4.807563 1.811930 5.152201 3.201563 1.110980 19 H 4.034238 4.993394 5.895565 5.544990 4.000637 11 12 13 14 15 11 C 0.000000 12 H 2.729792 0.000000 13 H 4.667895 2.481059 0.000000 14 H 1.105653 3.383436 5.280795 0.000000 15 O 2.642660 4.982743 6.170039 2.829916 0.000000 16 O 2.658515 4.196364 5.614976 3.578899 2.613529 17 S 1.837424 4.217095 5.890505 2.427758 1.672303 18 H 3.248195 5.118222 5.875641 2.977686 2.023054 19 H 1.103802 2.406194 4.720107 1.768978 3.630063 16 17 18 19 16 O 0.000000 17 S 1.458455 0.000000 18 H 4.327963 3.360723 0.000000 19 H 2.961501 2.442089 4.342968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615833 0.7921645 0.6623163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6343055202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000371 -0.000219 -0.000509 Rot= 1.000000 0.000276 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771283161527E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 0.000048884 0.000039085 0.000080430 2 6 0.000036664 -0.000051791 -0.000033843 3 6 -0.000024656 -0.000025199 -0.000093416 4 6 0.000028834 -0.000055216 -0.000060678 5 6 0.000059611 0.000032438 0.000046811 6 6 0.000084434 0.000045740 0.000131201 7 1 -0.000056639 -0.000143197 0.000091399 8 1 0.000000365 0.000006121 0.000013398 9 1 0.000002300 -0.000008108 -0.000004872 10 6 -0.000120209 0.000011149 -0.000221265 11 6 0.000019668 -0.000104949 -0.000085057 12 1 0.000004991 0.000006942 0.000006397 13 1 -0.000002072 0.000018301 0.000019510 14 1 0.000005742 -0.000025923 -0.000015930 15 8 0.000167424 0.000107537 0.000316265 16 8 -0.000147003 0.000237325 -0.000043803 17 16 -0.000102217 -0.000020888 0.000071416 18 1 -0.000008919 -0.000073295 -0.000196598 19 1 0.000002800 0.000003927 -0.000021366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316265 RMS 0.000090097 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221205174 at pt 276 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68771 # 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 3.006229 0.178614 -0.536092 2 6 0 1.967661 1.110697 -0.552163 3 6 0 0.729228 0.804056 0.031417 4 6 0 0.534908 -0.456674 0.627682 5 6 0 1.581801 -1.392738 0.633258 6 6 0 2.811830 -1.074279 0.056813 7 1 0 -0.277445 2.517999 -0.857588 8 1 0 3.964344 0.423128 -0.990856 9 1 0 2.120513 2.080021 -1.025561 10 6 0 -0.356685 1.839528 0.017987 11 6 0 -0.789897 -0.794519 1.208077 12 1 0 1.430993 -2.372583 1.082443 13 1 0 3.620121 -1.804217 0.062827 14 1 0 -0.964643 -0.256052 2.158017 15 8 0 -1.698026 1.336125 -0.058874 16 8 0 -1.801224 -0.990732 -1.243357 17 16 0 -2.082381 -0.289935 0.004560 18 1 0 -0.341555 2.441365 0.951914 19 1 0 -0.892751 -1.869653 1.436291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395586 0.000000 3 C 2.428575 1.402964 0.000000 4 C 2.804530 2.429293 1.408095 0.000000 5 C 2.421884 2.796658 2.432077 1.404362 0.000000 6 C 1.399668 2.420247 2.804642 2.427282 1.395233 7 H 4.044576 2.667261 2.177457 3.422663 4.579659 8 H 1.088385 2.156837 3.414106 3.892910 3.407584 9 H 2.153932 1.089523 2.163553 3.417920 3.886123 10 C 3.791415 2.501769 1.500530 2.537560 3.818878 11 C 4.289486 3.785818 2.499543 1.485297 2.512615 12 H 3.407291 3.884995 3.418796 2.163442 1.088396 13 H 2.160367 3.406693 3.893755 3.413718 2.156259 14 H 4.818193 4.220365 2.918125 2.151935 3.178258 15 O 4.868017 3.705592 2.486527 2.944738 4.322385 16 O 4.997920 4.370154 3.354028 3.040316 3.889493 17 S 5.138657 4.321406 3.017065 2.695605 3.877843 18 H 4.306027 3.060295 2.162099 3.044987 4.301301 19 H 4.825737 4.584581 3.428295 2.165310 2.644942 6 7 8 9 10 6 C 0.000000 7 H 4.825371 0.000000 8 H 2.160585 4.732760 0.000000 9 H 3.405740 2.443408 2.479156 0.000000 10 C 4.304796 1.110510 4.657815 2.698766 0.000000 11 C 3.791584 3.937303 5.377805 4.660752 2.922703 12 H 2.155045 5.531751 4.304932 4.974415 4.697950 13 H 1.089119 5.892345 2.487931 4.303571 5.393873 14 H 4.398442 4.154692 5.888259 5.011047 3.056271 15 O 5.114903 2.013162 5.810731 4.008629 1.434754 16 O 4.793505 3.844725 5.941762 4.985678 3.418780 17 S 4.956937 3.447548 6.169456 4.933777 2.740953 18 H 4.806745 1.812258 5.136965 3.178484 1.111151 19 H 4.032306 4.989185 5.894002 5.544403 4.007116 11 12 13 14 15 11 C 0.000000 12 H 2.727347 0.000000 13 H 4.666835 2.480915 0.000000 14 H 1.105834 3.372778 5.273205 0.000000 15 O 2.639983 4.984765 6.177317 2.826214 0.000000 16 O 2.659100 4.214983 5.635500 3.578962 2.613027 17 S 1.836728 4.224103 5.900421 2.426492 1.672072 18 H 3.276824 5.131575 5.874548 3.019765 2.020709 19 H 1.103890 2.403732 4.717700 1.769114 3.627809 16 17 18 19 16 O 0.000000 17 S 1.458582 0.000000 18 H 4.327718 3.374605 0.000000 19 H 2.962826 2.441430 4.373021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669367 0.7900733 0.6607836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5714800899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000345 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771713072456E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039997 0.000036170 0.000070718 2 6 0.000031633 -0.000044080 -0.000024637 3 6 -0.000025752 -0.000011301 -0.000079513 4 6 0.000023977 -0.000048098 -0.000051633 5 6 0.000049206 0.000029032 0.000038819 6 6 0.000069274 0.000038919 0.000112056 7 1 -0.000057971 -0.000149444 0.000110663 8 1 -0.000000480 0.000005451 0.000011986 9 1 0.000002091 -0.000006783 -0.000003615 10 6 -0.000128591 0.000018940 -0.000200005 11 6 0.000016483 -0.000092218 -0.000073606 12 1 0.000003972 0.000006044 0.000005231 13 1 -0.000002512 0.000015781 0.000016446 14 1 0.000005197 -0.000023763 -0.000015776 15 8 0.000195514 0.000113297 0.000278915 16 8 -0.000123631 0.000214252 -0.000031481 17 16 -0.000085322 -0.000020649 0.000059697 18 1 -0.000015407 -0.000086878 -0.000204904 19 1 0.000002323 0.000005328 -0.000019362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278915 RMS 0.000084911 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263674732 at pt 272 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.95353 # 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 3.010775 0.180471 -0.530546 2 6 0 1.969194 1.108810 -0.554045 3 6 0 0.728672 0.800272 0.024803 4 6 0 0.535765 -0.459230 0.623611 5 6 0 1.586034 -1.391765 0.636606 6 6 0 2.817744 -1.071324 0.065191 7 1 0 -0.286317 2.493814 -0.891104 8 1 0 3.970206 0.426930 -0.981464 9 1 0 2.121234 2.077303 -1.029463 10 6 0 -0.356887 1.836281 0.001211 11 6 0 -0.788655 -0.801822 1.202346 12 1 0 1.436347 -2.370681 1.088242 13 1 0 3.628378 -1.798544 0.077364 14 1 0 -0.961683 -0.270101 2.156600 15 8 0 -1.700630 1.336283 -0.043400 16 8 0 -1.807930 -0.979639 -1.247777 17 16 0 -2.085255 -0.290053 0.007390 18 1 0 -0.328790 2.459851 0.920654 19 1 0 -0.890013 -1.878679 1.423409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395441 0.000000 3 C 2.429107 1.403266 0.000000 4 C 2.804812 2.429062 1.407881 0.000000 5 C 2.421582 2.795950 2.431954 1.404584 0.000000 6 C 1.399698 2.420015 2.805125 2.427740 1.395101 7 H 4.043807 2.668179 2.176505 3.419159 4.575732 8 H 1.088383 2.156779 3.414602 3.893190 3.407357 9 H 2.153641 1.089549 2.163681 3.417655 3.885442 10 C 3.790200 2.499635 1.500769 2.540389 3.820857 11 C 4.289928 3.786971 2.501118 1.485392 2.511422 12 H 3.407004 3.884313 3.418574 2.163464 1.088420 13 H 2.160438 3.406505 3.894215 3.414148 2.156245 14 H 4.817073 4.223628 2.923620 2.151319 3.171651 15 O 4.875506 3.712158 2.488668 2.944526 4.325137 16 O 5.008014 4.371447 3.349909 3.043982 3.903811 17 S 5.145901 4.325573 3.017830 2.697794 3.884333 18 H 4.295841 3.046437 2.162169 3.058876 4.310705 19 H 4.824333 4.583718 3.428267 2.165030 2.643284 6 7 8 9 10 6 C 0.000000 7 H 4.822853 0.000000 8 H 2.160653 4.732670 0.000000 9 H 3.405473 2.447229 2.478857 0.000000 10 C 4.305408 1.110656 4.655712 2.694710 0.000000 11 C 3.791024 3.936508 5.378254 4.662380 2.930654 12 H 2.154813 5.527088 4.304736 4.973762 4.700622 13 H 1.089094 5.889577 2.488112 4.303341 5.394450 14 H 4.393178 4.169394 5.887005 5.016541 3.073813 15 O 5.120944 2.014638 5.819388 4.015978 1.434446 16 O 4.809278 3.808858 5.952833 4.983060 3.405129 17 S 4.965191 3.434151 6.177419 4.937002 2.740181 18 H 4.806422 1.812574 5.121737 3.154666 1.111308 19 H 4.030389 4.983986 5.892450 5.543824 4.013452 11 12 13 14 15 11 C 0.000000 12 H 2.724880 0.000000 13 H 4.665750 2.480769 0.000000 14 H 1.106014 3.362197 5.265741 0.000000 15 O 2.637247 4.986263 6.183855 2.822501 0.000000 16 O 2.659632 4.232885 5.655091 3.579017 2.612571 17 S 1.836028 4.230713 5.909826 2.425266 1.671970 18 H 3.305955 5.145661 5.874032 3.062802 2.018354 19 H 1.103976 2.401323 4.715307 1.769245 3.625549 16 17 18 19 16 O 0.000000 17 S 1.458726 0.000000 18 H 4.326666 3.388391 0.000000 19 H 2.964132 2.440788 4.403473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722372 0.7881075 0.6593365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5151436542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\exo_da_opt_TS_irc.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772099795538E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034120 0.000034254 0.000063962 2 6 0.000027663 -0.000038155 -0.000017949 3 6 -0.000026835 -0.000000341 -0.000070277 4 6 0.000020330 -0.000042981 -0.000045352 5 6 0.000042268 0.000026452 0.000033303 6 6 0.000058924 0.000034308 0.000098756 7 1 -0.000058588 -0.000154112 0.000127966 8 1 -0.000001004 0.000004976 0.000010990 9 1 0.000001873 -0.000005767 -0.000002718 10 6 -0.000134631 0.000024752 -0.000184500 11 6 0.000014243 -0.000083539 -0.000065762 12 1 0.000003318 0.000005352 0.000004429 13 1 -0.000002596 0.000013870 0.000014308 14 1 0.000004851 -0.000022264 -0.000015810 15 8 0.000217675 0.000118216 0.000248663 16 8 -0.000108505 0.000198124 -0.000022508 17 16 -0.000073835 -0.000019888 0.000052034 18 1 -0.000021272 -0.000099640 -0.000211533 19 1 0.000001998 0.000006381 -0.000018000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248663 RMS 0.000082184 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.302048956 at pt 359 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 12.21936 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21936 2 -0.07176 -11.95353 3 -0.07172 -11.68771 4 -0.07167 -11.42188 5 -0.07161 -11.15606 6 -0.07155 -10.89024 7 -0.07147 -10.62441 8 -0.07138 -10.35857 9 -0.07127 -10.09273 10 -0.07115 -9.82689 11 -0.07101 -9.56104 12 -0.07085 -9.29520 13 -0.07067 -9.02937 14 -0.07047 -8.76353 15 -0.07025 -8.49771 16 -0.07000 -8.23189 17 -0.06972 -7.96608 18 -0.06941 -7.70029 19 -0.06907 -7.43452 20 -0.06870 -7.16877 21 -0.06829 -6.90304 22 -0.06784 -6.63734 23 -0.06733 -6.37166 24 -0.06677 -6.10599 25 -0.06614 -5.84035 26 -0.06543 -5.57472 27 -0.06463 -5.30916 28 -0.06371 -5.04376 29 -0.06264 -4.77873 30 -0.06134 -4.51410 31 -0.05966 -4.24950 32 -0.05745 -3.98508 33 -0.05450 -3.72047 34 -0.05061 -3.45521 35 -0.04580 -3.18959 36 -0.04025 -2.92382 37 -0.03423 -2.65801 38 -0.02803 -2.39219 39 -0.02195 -2.12636 40 -0.01630 -1.86053 41 -0.01133 -1.59470 42 -0.00727 -1.32888 43 -0.00419 -1.06307 44 -0.00209 -0.79728 45 -0.00081 -0.53151 46 -0.00018 -0.26578 47 0.00000 0.00000 48 -0.00012 0.26577 49 -0.00044 0.53154 50 -0.00086 0.79733 51 -0.00134 1.06314 52 -0.00184 1.32895 53 -0.00234 1.59476 54 -0.00282 1.86058 55 -0.00326 2.12640 56 -0.00368 2.39221 57 -0.00407 2.65803 58 -0.00442 2.92385 59 -0.00474 3.18967 60 -0.00502 3.45549 61 -0.00529 3.72131 62 -0.00552 3.98712 63 -0.00574 4.25294 64 -0.00593 4.51876 65 -0.00611 4.78458 66 -0.00627 5.05039 67 -0.00642 5.31621 68 -0.00655 5.58203 69 -0.00667 5.84785 70 -0.00678 6.11366 71 -0.00689 6.37948 72 -0.00698 6.64529 73 -0.00706 6.91110 74 -0.00714 7.17690 75 -0.00721 7.44269 76 -0.00727 7.70847 77 -0.00733 7.97423 78 -0.00739 8.23998 79 -0.00744 8.50572 80 -0.00748 8.77144 81 -0.00753 9.03715 82 -0.00757 9.30286 83 -0.00761 9.56857 84 -0.00765 9.83430 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010775 0.180471 -0.530546 2 6 0 1.969194 1.108810 -0.554045 3 6 0 0.728672 0.800272 0.024803 4 6 0 0.535765 -0.459230 0.623611 5 6 0 1.586034 -1.391765 0.636606 6 6 0 2.817744 -1.071324 0.065191 7 1 0 -0.286317 2.493814 -0.891104 8 1 0 3.970206 0.426930 -0.981464 9 1 0 2.121234 2.077303 -1.029463 10 6 0 -0.356887 1.836281 0.001211 11 6 0 -0.788655 -0.801822 1.202346 12 1 0 1.436347 -2.370681 1.088242 13 1 0 3.628378 -1.798544 0.077364 14 1 0 -0.961683 -0.270101 2.156600 15 8 0 -1.700630 1.336283 -0.043400 16 8 0 -1.807930 -0.979639 -1.247777 17 16 0 -2.085255 -0.290053 0.007390 18 1 0 -0.328790 2.459851 0.920654 19 1 0 -0.890013 -1.878679 1.423409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395441 0.000000 3 C 2.429107 1.403266 0.000000 4 C 2.804812 2.429062 1.407881 0.000000 5 C 2.421582 2.795950 2.431954 1.404584 0.000000 6 C 1.399698 2.420015 2.805125 2.427740 1.395101 7 H 4.043807 2.668179 2.176505 3.419159 4.575732 8 H 1.088383 2.156779 3.414602 3.893190 3.407357 9 H 2.153641 1.089549 2.163681 3.417655 3.885442 10 C 3.790200 2.499635 1.500769 2.540389 3.820857 11 C 4.289928 3.786971 2.501118 1.485392 2.511422 12 H 3.407004 3.884313 3.418574 2.163464 1.088420 13 H 2.160438 3.406505 3.894215 3.414148 2.156245 14 H 4.817073 4.223628 2.923620 2.151319 3.171651 15 O 4.875506 3.712158 2.488668 2.944526 4.325137 16 O 5.008014 4.371447 3.349909 3.043982 3.903811 17 S 5.145901 4.325573 3.017830 2.697794 3.884333 18 H 4.295841 3.046437 2.162169 3.058876 4.310705 19 H 4.824333 4.583718 3.428267 2.165030 2.643284 6 7 8 9 10 6 C 0.000000 7 H 4.822853 0.000000 8 H 2.160653 4.732670 0.000000 9 H 3.405473 2.447229 2.478857 0.000000 10 C 4.305408 1.110656 4.655712 2.694710 0.000000 11 C 3.791024 3.936508 5.378254 4.662380 2.930654 12 H 2.154813 5.527088 4.304736 4.973762 4.700622 13 H 1.089094 5.889577 2.488112 4.303341 5.394450 14 H 4.393178 4.169394 5.887005 5.016541 3.073813 15 O 5.120944 2.014638 5.819388 4.015978 1.434446 16 O 4.809278 3.808858 5.952833 4.983060 3.405129 17 S 4.965191 3.434151 6.177419 4.937002 2.740181 18 H 4.806422 1.812574 5.121737 3.154666 1.111308 19 H 4.030389 4.983986 5.892450 5.543824 4.013452 11 12 13 14 15 11 C 0.000000 12 H 2.724880 0.000000 13 H 4.665750 2.480769 0.000000 14 H 1.106014 3.362197 5.265741 0.000000 15 O 2.637247 4.986263 6.183855 2.822501 0.000000 16 O 2.659632 4.232885 5.655091 3.579017 2.612571 17 S 1.836028 4.230713 5.909826 2.425266 1.671970 18 H 3.305955 5.145661 5.874032 3.062802 2.018354 19 H 1.103976 2.401323 4.715307 1.769245 3.625549 16 17 18 19 16 O 0.000000 17 S 1.458726 0.000000 18 H 4.326666 3.388391 0.000000 19 H 2.964132 2.440788 4.403473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722372 0.7881075 0.6593365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56728 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111166 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853559 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010973 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807111 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585868 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675168 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777243 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860729 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.164433 2 C -0.125228 3 C -0.111303 4 C 0.100502 5 C -0.194254 6 C -0.111166 7 H 0.146441 8 H 0.149908 9 H 0.147115 10 C -0.010973 11 C -0.609075 12 H 0.153792 13 H 0.145570 14 H 0.192889 15 O -0.585868 16 O -0.675168 17 S 1.222757 18 H 0.139271 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014525 2 C 0.021887 3 C -0.111303 4 C 0.100502 5 C -0.040462 6 C 0.034404 10 C 0.274740 11 C -0.226965 15 O -0.585868 16 O -0.675168 17 S 1.222757 APT charges: 1 1 C -0.164433 2 C -0.125228 3 C -0.111303 4 C 0.100502 5 C -0.194254 6 C -0.111166 7 H 0.146441 8 H 0.149908 9 H 0.147115 10 C -0.010973 11 C -0.609075 12 H 0.153792 13 H 0.145570 14 H 0.192889 15 O -0.585868 16 O -0.675168 17 S 1.222757 18 H 0.139271 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014525 2 C 0.021887 3 C -0.111303 4 C 0.100502 5 C -0.040462 6 C 0.034404 10 C 0.274740 11 C -0.226965 15 O -0.585868 16 O -0.675168 17 S 1.222757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7463 Y= 0.9008 Z= 3.7635 Tot= 3.9411 N-N= 3.445151436542D+02 E-N=-6.173523155782D+02 KE=-3.445374879533D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.265 -2.015 97.421 -11.223 -8.925 52.367 This type of calculation cannot be archived. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 1 hours 7 minutes 30.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 10:59:32 2017.