Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7312. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da_ircPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(19,15)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=19,102=15/1,23; 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=300,44=3,71=1,101=19,102=15/23(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=300,44=3,71=1,101=19,102=15/23(-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 1.92192 -0.64565 0. C 2.76499 0.37869 0.26867 C 3.93775 0.20328 1.11981 C 4.21036 -1.13054 1.64805 C 3.27172 -2.19692 1.30885 C 2.18421 -1.96564 0.53603 H 5.5869 1.24663 2.06878 H 1.03916 -0.51524 -0.62215 H 2.59138 1.37688 -0.1343 C 4.83007 1.22641 1.29223 C 5.37846 -1.41644 2.31331 H 3.48406 -3.18881 1.7067 H 1.47983 -2.76064 0.29072 H 5.94526 -0.66668 2.85283 O 6.4675 0.33691 0.31894 O 6.51668 -2.177 -0.39239 H 4.75953 2.15376 0.73675 H 5.60979 -2.42311 2.63791 S 6.76553 -1.07513 0.47774 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 = 300 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 1.921922 -0.645646 0.000000 2 6 0 2.764990 0.378685 0.268673 3 6 0 3.937749 0.203277 1.119807 4 6 0 4.210355 -1.130545 1.648051 5 6 0 3.271716 -2.196923 1.308846 6 6 0 2.184205 -1.965637 0.536034 7 1 0 5.586902 1.246627 2.068777 8 1 0 1.039157 -0.515242 -0.622146 9 1 0 2.591384 1.376878 -0.134297 10 6 0 4.830071 1.226412 1.292234 11 6 0 5.378464 -1.416441 2.313309 12 1 0 3.484059 -3.188813 1.706704 13 1 0 1.479834 -2.760639 0.290722 14 1 0 5.945255 -0.666682 2.852826 15 8 0 6.467499 0.336912 0.318937 16 8 0 6.516678 -2.177000 -0.392385 17 1 0 4.759530 2.153755 0.736748 18 1 0 5.609786 -2.423113 2.637906 19 16 0 6.765534 -1.075132 0.477738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353589 0.000000 3 C 2.457274 1.459644 0.000000 4 C 2.861490 2.503905 1.460287 0.000000 5 C 2.437516 2.823559 2.498058 1.460570 0.000000 6 C 1.448620 2.429946 2.849543 2.457487 1.354035 7 H 4.614392 3.457873 2.169984 2.779000 4.218485 8 H 1.087817 2.138028 3.457240 3.948277 3.397220 9 H 2.134671 1.090373 2.182387 3.476349 3.913766 10 C 3.692127 2.455785 1.368494 2.462905 3.761379 11 C 4.230036 3.772699 2.474589 1.374330 2.460993 12 H 3.438140 3.913060 3.472255 2.183441 1.089599 13 H 2.180173 3.392266 3.938721 3.457643 2.136631 14 H 4.932167 4.229034 2.791104 2.162529 3.445769 15 O 4.661482 3.703086 2.656856 3.002445 4.196816 16 O 4.859094 4.587340 3.821429 3.252318 3.663927 17 H 4.053574 2.710749 2.150912 3.452346 4.633496 18 H 4.870141 4.642866 3.463850 2.146847 2.698913 19 S 4.886028 4.261648 3.169061 2.810986 3.762435 6 7 8 9 10 6 C 0.000000 7 H 4.924052 0.000000 8 H 2.180863 5.570209 0.000000 9 H 3.433299 3.720703 2.495501 0.000000 10 C 4.214454 1.084537 4.590124 2.658825 0.000000 11 C 3.696433 2.682382 5.315886 4.643406 2.885828 12 H 2.134537 4.922009 4.306863 5.003168 4.634409 13 H 1.090112 6.007301 2.463601 4.305256 5.303177 14 H 4.604379 2.098547 6.013997 4.934318 2.694975 15 O 4.867799 2.159855 5.574827 4.038715 2.102305 16 O 4.435872 4.317757 5.728653 5.301376 4.155213 17 H 4.862301 1.811554 4.776119 2.462339 1.083285 18 H 4.044967 3.713681 5.929465 5.588899 3.967092 19 S 4.667438 3.051417 5.857868 4.879597 3.115530 11 12 13 14 15 11 C 0.000000 12 H 2.664215 0.000000 13 H 4.593152 2.491035 0.000000 14 H 1.083729 3.705702 5.557789 0.000000 15 O 2.870150 4.822608 5.871322 2.774983 0.000000 16 O 3.032286 3.824489 5.116353 3.624773 2.613073 17 H 3.951572 5.577694 5.925083 3.720026 2.528368 18 H 1.082710 2.443798 4.762321 1.801050 3.705540 19 S 2.325892 4.092198 5.551084 2.545728 1.451865 16 17 18 19 16 O 0.000000 17 H 4.808113 0.000000 18 H 3.172647 5.028425 0.000000 19 S 1.425888 3.810098 2.796271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574851 0.8107881 0.6889682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671890096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823273002E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-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=2.87D-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=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-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 -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079199 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058248 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 H 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 S 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 0.848887 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 0.856497 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101216 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 0.838221 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 H 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 S 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 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826672 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645462 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826413 19 S 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 H 0.000000 18 H 0.000000 19 S 4.808435 Mulliken charges: 1 1 C -0.209122 2 C -0.079199 3 C -0.142141 4 C 0.191666 5 C -0.243074 6 C -0.058248 7 H 0.151113 8 H 0.153605 9 H 0.143503 10 C -0.101216 11 C -0.529753 12 H 0.161779 13 H 0.142539 14 H 0.173328 15 O -0.645462 16 O -0.621899 17 H 0.147429 18 H 0.173587 19 S 1.191565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055517 2 C 0.064304 3 C -0.142141 4 C 0.191666 5 C -0.081295 6 C 0.084291 10 C 0.197326 11 C -0.182838 15 O -0.645462 16 O -0.621899 19 S 1.191565 APT charges: 1 1 C -0.209122 2 C -0.079199 3 C -0.142141 4 C 0.191666 5 C -0.243074 6 C -0.058248 7 H 0.151113 8 H 0.153605 9 H 0.143503 10 C -0.101216 11 C -0.529753 12 H 0.161779 13 H 0.142539 14 H 0.173328 15 O -0.645462 16 O -0.621899 17 H 0.147429 18 H 0.173587 19 S 1.191565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055517 2 C 0.064304 3 C -0.142141 4 C 0.191666 5 C -0.081295 6 C 0.084291 10 C 0.197326 11 C -0.182838 15 O -0.645462 16 O -0.621899 19 S 1.191565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4318 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410671890096D+02 E-N=-6.107147554795D+02 KE=-3.438858933239D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.497 5.271 124.254 19.011 1.592 50.945 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002060 -0.000008753 -0.000000396 2 6 0.000007536 0.000004552 0.000009723 3 6 -0.000022071 -0.000019346 -0.000010606 4 6 -0.000003432 0.000006650 0.000004722 5 6 0.000002942 0.000000415 0.000001793 6 6 -0.000003586 0.000005370 -0.000000243 7 1 -0.000007014 -0.000003336 0.000009021 8 1 0.000000015 0.000000419 0.000000707 9 1 0.000000009 -0.000000766 -0.000000758 10 6 0.000071587 -0.000023539 -0.000048002 11 6 0.000015826 0.000010074 -0.000023184 12 1 0.000001882 -0.000000651 -0.000003746 13 1 0.000000761 -0.000000341 -0.000000638 14 1 0.000001408 -0.000005690 -0.000006306 15 8 -0.000019895 0.000040585 0.000002444 16 8 -0.000000833 0.000003999 0.000006467 17 1 -0.000019826 0.000015413 0.000021640 18 1 0.000000103 0.000006682 0.000000266 19 16 -0.000023352 -0.000031740 0.000037095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071587 RMS 0.000017090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 19 15 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2660 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 -2.819535 0.158714 -0.746177 2 6 0 -1.973993 1.182953 -0.477808 3 6 0 -0.802225 1.003873 0.370209 4 6 0 -0.531227 -0.325819 0.897462 5 6 0 -1.469265 -1.391330 0.562484 6 6 0 -2.557944 -1.159819 -0.210931 7 1 0 0.842659 2.051294 1.329182 8 1 0 -3.702597 0.291222 -1.367338 9 1 0 -2.147644 2.181228 -0.880389 10 6 0 0.105358 2.022038 0.533271 11 6 0 0.648338 -0.612288 1.552280 12 1 0 -1.257613 -2.383243 0.960438 13 1 0 -3.262037 -1.955448 -0.455230 14 1 0 1.201937 0.135671 2.108621 15 8 0 1.709967 1.146640 -0.420604 16 8 0 1.773183 -1.369830 -1.138662 17 1 0 0.041060 2.944671 -0.031527 18 1 0 0.876231 -1.619751 1.877618 19 16 0 2.019237 -0.269876 -0.262674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355002 0.000000 3 C 2.455636 1.457478 0.000000 4 C 2.858788 2.499866 1.455856 0.000000 5 C 2.436895 2.822036 2.493774 1.458574 0.000000 6 C 1.446875 2.429157 2.846372 2.455946 1.355355 7 H 4.615261 3.457276 2.173100 2.779319 4.217165 8 H 1.087749 2.138813 3.455300 3.945585 3.397494 9 H 2.135419 1.090311 2.181814 3.472584 3.912192 10 C 3.696480 2.459684 1.373666 2.459738 3.759172 11 C 4.231252 3.771043 2.472530 1.379213 2.463909 12 H 3.437103 3.911458 3.468185 2.182796 1.089521 13 H 2.179481 3.392511 3.935684 3.455834 2.137288 14 H 4.931798 4.227640 2.791507 2.164194 3.443485 15 O 4.647406 3.684583 2.637589 2.988040 4.185125 16 O 4.856290 4.582004 3.813644 3.247471 3.661671 17 H 4.056512 2.713532 2.153885 3.447700 4.629777 18 H 4.868872 4.639715 3.460188 2.148466 2.698723 19 S 4.881719 4.254748 3.159687 2.802484 3.756088 6 7 8 9 10 6 C 0.000000 7 H 4.924154 0.000000 8 H 2.180144 5.570316 0.000000 9 H 3.432071 3.720349 2.495420 0.000000 10 C 4.215594 1.085331 4.594406 2.664544 0.000000 11 C 3.699858 2.679963 5.317061 4.641026 2.876262 12 H 2.135353 4.920593 4.306884 5.001519 4.631055 13 H 1.090163 6.007215 2.464460 4.305197 5.304421 14 H 4.603837 2.099099 6.013396 4.933373 2.691206 15 O 4.855798 2.152295 5.560925 4.020315 2.061787 16 O 4.434349 4.319747 5.726741 5.296188 4.133009 17 H 4.861465 1.814445 4.779137 2.468570 1.083689 18 H 4.045631 3.711938 5.928509 5.585504 3.957795 19 S 4.663182 3.050602 5.854443 4.873641 3.090199 11 12 13 14 15 11 C 0.000000 12 H 2.668185 0.000000 13 H 4.596217 2.490952 0.000000 14 H 1.084172 3.703058 5.556363 0.000000 15 O 2.848360 4.813926 5.860459 2.770764 0.000000 16 O 3.013356 3.823475 5.115024 3.624596 2.617675 17 H 3.940709 5.572900 5.924622 3.717304 2.483857 18 H 1.082941 2.444878 4.762366 1.800265 3.691864 19 S 2.300146 4.086573 5.547080 2.540765 1.458461 16 17 18 19 16 O 0.000000 17 H 4.779217 0.000000 18 H 3.156728 5.017599 0.000000 19 S 1.427514 3.781524 2.776595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663038 0.8141531 0.6910713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4330185126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -8.960068 1.520921 -1.412046 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558480854204E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=4.91D-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=3.08D-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 -0.000028835 -0.000200213 0.000126679 2 6 0.000416226 0.000048361 0.000210826 3 6 -0.000182360 -0.000795457 -0.000298229 4 6 -0.000356343 0.000154760 -0.000561726 5 6 0.000205250 0.000174029 0.000192187 6 6 -0.000151548 0.000242251 -0.000062512 7 1 -0.000195090 0.000060865 0.000015825 8 1 0.000003286 0.000014896 0.000014545 9 1 0.000022973 -0.000004513 0.000006633 10 6 0.002490646 -0.000898472 -0.001335992 11 6 0.001622298 0.000023999 -0.001448025 12 1 0.000003977 0.000007639 0.000001192 13 1 0.000002446 0.000005190 0.000006970 14 1 -0.000096217 -0.000095222 0.000037199 15 8 -0.002442357 0.001323311 0.001145381 16 8 -0.000262992 0.000305942 0.000132240 17 1 0.000137563 -0.000104614 -0.000098236 18 1 0.000040964 -0.000001802 -0.000072991 19 16 -0.001229884 -0.000260949 0.001988035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490646 RMS 0.000726308 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 = 0.000003108 at pt 43 Maximum DWI gradient std dev = 0.070465248 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 0.26585 # 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 -2.819521 0.158076 -0.745176 2 6 0 -1.971551 1.182773 -0.476515 3 6 0 -0.801434 0.999445 0.367994 4 6 0 -0.532071 -0.325222 0.893880 5 6 0 -1.468488 -1.390050 0.563500 6 6 0 -2.558596 -1.158460 -0.210989 7 1 0 0.837665 2.053053 1.338529 8 1 0 -3.702467 0.292872 -1.365888 9 1 0 -2.145457 2.180940 -0.879036 10 6 0 0.123438 2.012827 0.521527 11 6 0 0.660077 -0.612006 1.538827 12 1 0 -1.257296 -2.382131 0.961014 13 1 0 -3.261836 -1.955158 -0.454499 14 1 0 1.198210 0.133531 2.113760 15 8 0 1.694371 1.153320 -0.412782 16 8 0 1.771456 -1.367953 -1.137906 17 1 0 0.061434 2.932279 -0.049454 18 1 0 0.882386 -1.620031 1.867113 19 16 0 2.015112 -0.269727 -0.256244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356922 0.000000 3 C 2.453513 1.454640 0.000000 4 C 2.855260 2.494821 1.450467 0.000000 5 C 2.436107 2.820305 2.488548 1.455983 0.000000 6 C 1.444544 2.428271 2.842427 2.453941 1.357130 7 H 4.616035 3.455932 2.176850 2.780302 4.215918 8 H 1.087680 2.139855 3.452765 3.942082 3.397857 9 H 2.136413 1.090231 2.181149 3.468009 3.910392 10 C 3.702114 2.464560 1.380545 2.456585 3.757068 11 C 4.232883 3.769390 2.470554 1.385431 2.467267 12 H 3.435736 3.909628 3.463313 2.182048 1.089424 13 H 2.178507 3.392924 3.931889 3.453467 2.138169 14 H 4.931155 4.225851 2.792147 2.166203 3.440332 15 O 4.634245 3.666595 2.619606 2.974979 4.174391 16 O 4.853872 4.577526 3.806846 3.243714 3.659578 17 H 4.059573 2.715912 2.157464 3.442883 4.625895 18 H 4.867221 4.636083 3.456048 2.150443 2.697945 19 S 4.878089 4.248737 3.151731 2.795355 3.750010 6 7 8 9 10 6 C 0.000000 7 H 4.924369 0.000000 8 H 2.179128 5.570001 0.000000 9 H 3.430534 3.719269 2.495217 0.000000 10 C 4.217458 1.085924 4.599797 2.671651 0.000000 11 C 3.704095 2.678468 5.318644 4.638709 2.865768 12 H 2.136432 4.919576 4.306852 4.999623 4.627659 13 H 1.090216 6.007213 2.465447 4.305095 5.306375 14 H 4.602965 2.101319 6.012486 4.932425 2.687396 15 O 4.844871 2.147221 5.547490 4.002209 2.019781 16 O 4.433104 4.325272 5.724872 5.291867 4.110882 17 H 4.860535 1.817161 4.781884 2.474486 1.084092 18 H 4.046222 3.711192 5.927257 5.581805 3.947691 19 S 4.659474 3.053684 5.851371 4.868672 3.064867 11 12 13 14 15 11 C 0.000000 12 H 2.672739 0.000000 13 H 4.599871 2.490816 0.000000 14 H 1.084417 3.699580 5.554330 0.000000 15 O 2.827529 4.806149 5.850501 2.769397 0.000000 16 O 2.995249 3.821957 5.113304 3.627174 2.624607 17 H 3.929754 5.568038 5.924122 3.715474 2.441964 18 H 1.083194 2.445415 4.762013 1.798766 3.680859 19 S 2.274984 4.080763 5.543119 2.539067 1.467120 16 17 18 19 16 O 0.000000 17 H 4.754041 0.000000 18 H 3.143903 5.007068 0.000000 19 S 1.429265 3.756656 2.759535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745821 0.8172660 0.6929631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7664176450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= 0.000217 -0.000116 -0.000102 Rot= 1.000000 0.000017 -0.000001 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621732393336E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=6.27D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-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 -0.000047536 -0.000361894 0.000296927 2 6 0.000837384 0.000044011 0.000475616 3 6 -0.000145113 -0.001590207 -0.000684461 4 6 -0.000611899 0.000242730 -0.001212904 5 6 0.000364907 0.000411960 0.000397519 6 6 -0.000294411 0.000489291 -0.000113585 7 1 -0.000307620 0.000100844 0.000109813 8 1 0.000005488 0.000036638 0.000030173 9 1 0.000051640 -0.000007553 0.000028118 10 6 0.005711838 -0.002451410 -0.003284063 11 6 0.003677935 0.000092908 -0.003656450 12 1 0.000006308 0.000023889 0.000013170 13 1 0.000007194 0.000008622 0.000014727 14 1 -0.000172146 -0.000134658 0.000111604 15 8 -0.006035761 0.003036672 0.002980690 16 8 -0.000650372 0.000672326 0.000288260 17 1 0.000439855 -0.000272125 -0.000378365 18 1 0.000122667 -0.000007800 -0.000215853 19 16 -0.002960358 -0.000334244 0.004799064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035761 RMS 0.001733345 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 = 0.000004459 at pt 68 Maximum DWI gradient std dev = 0.039038590 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.53164 # 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 -2.819598 0.157141 -0.744201 2 6 0 -1.969128 1.182692 -0.474978 3 6 0 -0.801227 0.994720 0.365831 4 6 0 -0.533516 -0.324512 0.890154 5 6 0 -1.467633 -1.388676 0.564656 6 6 0 -2.559395 -1.157000 -0.211232 7 1 0 0.830907 2.056403 1.348474 8 1 0 -3.702188 0.294384 -1.364781 9 1 0 -2.143422 2.180597 -0.877731 10 6 0 0.142085 2.003759 0.509831 11 6 0 0.671889 -0.611592 1.525874 12 1 0 -1.256971 -2.381017 0.961515 13 1 0 -3.261493 -1.955001 -0.453988 14 1 0 1.193212 0.131059 2.120151 15 8 0 1.678873 1.160988 -0.404946 16 8 0 1.769768 -1.366470 -1.137297 17 1 0 0.080131 2.920725 -0.066114 18 1 0 0.887391 -1.620132 1.858042 19 16 0 2.011370 -0.269970 -0.250104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359241 0.000000 3 C 2.451027 1.451305 0.000000 4 C 2.851189 2.489223 1.444631 0.000000 5 C 2.435254 2.818558 2.482782 1.452918 0.000000 6 C 1.441779 2.427372 2.837967 2.451586 1.359271 7 H 4.616564 3.453772 2.180967 2.782168 4.215000 8 H 1.087621 2.141107 3.449792 3.938051 3.398330 9 H 2.137620 1.090139 2.180422 3.463061 3.908565 10 C 3.708660 2.470064 1.388788 2.453961 3.755371 11 C 4.234934 3.768001 2.469009 1.392679 2.470902 12 H 3.434169 3.907775 3.458055 2.181214 1.089320 13 H 2.177301 3.393489 3.927579 3.450664 2.139227 14 H 4.930298 4.223863 2.793087 2.168415 3.436461 15 O 4.621585 3.648738 2.602429 2.962880 4.164303 16 O 4.851618 4.573427 3.800609 3.240579 3.657582 17 H 4.062711 2.717975 2.161680 3.438396 4.622161 18 H 4.865401 4.632332 3.451894 2.152768 2.696768 19 S 4.874916 4.243249 3.144760 2.789195 3.744169 6 7 8 9 10 6 C 0.000000 7 H 4.924712 0.000000 8 H 2.177881 5.569148 0.000000 9 H 3.428820 3.717263 2.494949 0.000000 10 C 4.219991 1.086540 4.605927 2.679578 0.000000 11 C 3.708936 2.678610 5.320641 4.636767 2.855363 12 H 2.137724 4.919316 4.306798 4.997694 4.624677 13 H 1.090266 6.007326 2.466473 4.304976 5.308962 14 H 4.601794 2.105634 6.011353 4.931635 2.684214 15 O 4.834616 2.143665 5.534266 3.984102 1.977069 16 O 4.432057 4.333195 5.722979 5.287922 4.089111 17 H 4.859629 1.819829 4.784363 2.480059 1.084609 18 H 4.046816 3.712109 5.925891 5.578156 3.937733 19 S 4.656203 3.059568 5.848568 4.864308 3.039995 11 12 13 14 15 11 C 0.000000 12 H 2.677661 0.000000 13 H 4.603922 2.490632 0.000000 14 H 1.084653 3.695452 5.551778 0.000000 15 O 2.807868 4.799187 5.841148 2.769970 0.000000 16 O 2.977862 3.820402 5.111445 3.631250 2.632991 17 H 3.919421 5.563482 5.923648 3.714961 2.401554 18 H 1.083480 2.445607 4.761393 1.796914 3.671810 19 S 2.250559 4.075119 5.539313 2.539353 1.477217 16 17 18 19 16 O 0.000000 17 H 4.730998 0.000000 18 H 3.132888 4.997342 0.000000 19 S 1.431012 3.734176 2.744184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822996 0.8201948 0.6946923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0736582324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= 0.000157 -0.000094 -0.000059 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748968674378E-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=8.42D-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 -0.000099986 -0.000670238 0.000517071 2 6 0.001375913 0.000059557 0.000927316 3 6 -0.000251583 -0.002698393 -0.001209238 4 6 -0.001089389 0.000373800 -0.002091694 5 6 0.000583994 0.000764891 0.000708015 6 6 -0.000532353 0.000848047 -0.000228110 7 1 -0.000490515 0.000190448 0.000281353 8 1 0.000013902 0.000062686 0.000040795 9 1 0.000087130 -0.000015597 0.000054348 10 6 0.010301506 -0.004612978 -0.006012402 11 6 0.006418497 0.000269982 -0.006552379 12 1 0.000014628 0.000045289 0.000018839 13 1 0.000019819 0.000007864 0.000017313 14 1 -0.000295661 -0.000190117 0.000245542 15 8 -0.010868263 0.005861122 0.005471611 16 8 -0.001164733 0.000965973 0.000428152 17 1 0.000764197 -0.000470738 -0.000664877 18 1 0.000198206 -0.000001449 -0.000366611 19 16 -0.004985310 -0.000790150 0.008414958 ------------------------------------------------------------------- Cartesian Forces: Max 0.010868263 RMS 0.003110200 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 = 0.000004748 at pt 68 Maximum DWI gradient std dev = 0.017242844 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 0.79749 # 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 -2.819766 0.155935 -0.743238 2 6 0 -1.966739 1.182731 -0.473217 3 6 0 -0.801532 0.989818 0.363626 4 6 0 -0.535459 -0.323808 0.886326 5 6 0 -1.466693 -1.387243 0.565929 6 6 0 -2.560340 -1.155454 -0.211632 7 1 0 0.822734 2.060886 1.358506 8 1 0 -3.701786 0.295772 -1.363979 9 1 0 -2.141548 2.180223 -0.876497 10 6 0 0.161252 1.994796 0.498191 11 6 0 0.683688 -0.611054 1.513422 12 1 0 -1.256613 -2.379962 0.961864 13 1 0 -3.261011 -1.954973 -0.453690 14 1 0 1.187351 0.128337 2.127182 15 8 0 1.663502 1.169542 -0.397145 16 8 0 1.768114 -1.365308 -1.136784 17 1 0 0.097014 2.910234 -0.081073 18 1 0 0.891527 -1.620056 1.850141 19 16 0 2.007959 -0.270565 -0.244208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361939 0.000000 3 C 2.448219 1.447490 0.000000 4 C 2.846698 2.483260 1.438619 0.000000 5 C 2.434363 2.816849 2.476648 1.449395 0.000000 6 C 1.438627 2.426500 2.833112 2.448937 1.361761 7 H 4.616705 3.450727 2.185225 2.784673 4.214172 8 H 1.087582 2.142555 3.446418 3.933622 3.398930 9 H 2.139037 1.090038 2.179589 3.457923 3.906768 10 C 3.716049 2.476172 1.398228 2.451933 3.754062 11 C 4.237332 3.766851 2.467935 1.400743 2.474743 12 H 3.432433 3.905959 3.452594 2.180262 1.089215 13 H 2.175883 3.394217 3.922861 3.447460 2.140448 14 H 4.929204 4.221623 2.794268 2.170767 3.431973 15 O 4.609433 3.631062 2.586014 2.951750 4.154851 16 O 4.849506 4.569678 3.794857 3.237924 3.655639 17 H 4.065984 2.719764 2.166365 3.434371 4.618668 18 H 4.863481 4.628530 3.447842 2.155339 2.695293 19 S 4.872151 4.238247 3.138673 2.783867 3.738516 6 7 8 9 10 6 C 0.000000 7 H 4.924974 0.000000 8 H 2.176433 5.567659 0.000000 9 H 3.426977 3.714356 2.494622 0.000000 10 C 4.223149 1.087229 4.612746 2.688315 0.000000 11 C 3.714284 2.680037 5.322984 4.635180 2.845011 12 H 2.139210 4.919567 4.306735 4.995795 4.622104 13 H 1.090303 6.007341 2.467542 4.304859 5.312122 14 H 4.600365 2.111529 6.009983 4.930911 2.681447 15 O 4.825025 2.140957 5.521283 3.966063 1.933759 16 O 4.431192 4.342698 5.721068 5.284316 4.067610 17 H 4.858847 1.822209 4.786663 2.485311 1.085219 18 H 4.047487 3.714266 5.924482 5.574604 3.927878 19 S 4.653326 3.067428 5.846008 4.860510 3.015517 11 12 13 14 15 11 C 0.000000 12 H 2.682913 0.000000 13 H 4.608286 2.490385 0.000000 14 H 1.084931 3.690866 5.548784 0.000000 15 O 2.789413 4.793012 5.832377 2.771832 0.000000 16 O 2.961161 3.818747 5.109445 3.636171 2.642627 17 H 3.909740 5.559334 5.923294 3.715396 2.363005 18 H 1.083818 2.445608 4.760607 1.794754 3.664437 19 S 2.226856 4.069594 5.535626 2.540868 1.488607 16 17 18 19 16 O 0.000000 17 H 4.710346 0.000000 18 H 3.123303 4.988423 0.000000 19 S 1.432718 3.714271 2.730173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894974 0.8229546 0.6962663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3582806738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959129429452E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-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=5.55D-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 -0.000193976 -0.001144365 0.000793230 2 6 0.002015774 0.000129159 0.001559989 3 6 -0.000526863 -0.004054613 -0.001905986 4 6 -0.001813598 0.000462979 -0.003189614 5 6 0.000875385 0.001207932 0.001133724 6 6 -0.000883220 0.001321784 -0.000414988 7 1 -0.000754441 0.000342187 0.000500026 8 1 0.000029054 0.000091609 0.000044003 9 1 0.000126945 -0.000026952 0.000082088 10 6 0.016152674 -0.007280567 -0.009396342 11 6 0.009746859 0.000512358 -0.009940368 12 1 0.000025135 0.000068465 0.000019913 13 1 0.000039819 0.000002725 0.000014562 14 1 -0.000468477 -0.000263012 0.000432993 15 8 -0.016800428 0.009893204 0.008510142 16 8 -0.001797005 0.001166241 0.000548588 17 1 0.001095961 -0.000679517 -0.000953299 18 1 0.000264764 0.000008034 -0.000516631 19 16 -0.007134360 -0.001757649 0.012677969 ------------------------------------------------------------------- Cartesian Forces: Max 0.016800428 RMS 0.004815061 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 = 0.000003845 at pt 69 Maximum DWI gradient std dev = 0.009251768 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.06336 # 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 -2.820008 0.154520 -0.742274 2 6 0 -1.964387 1.182890 -0.471281 3 6 0 -0.802193 0.984918 0.361316 4 6 0 -0.537719 -0.323252 0.882466 5 6 0 -1.465687 -1.385786 0.567303 6 6 0 -2.561416 -1.153850 -0.212145 7 1 0 0.813410 2.066248 1.368165 8 1 0 -3.701283 0.297069 -1.363433 9 1 0 -2.139801 2.179835 -0.875351 10 6 0 0.180816 1.985881 0.486588 11 6 0 0.695368 -0.610449 1.501429 12 1 0 -1.256262 -2.378994 0.962084 13 1 0 -3.260419 -1.955046 -0.453555 14 1 0 1.180962 0.125387 2.134398 15 8 0 1.648223 1.178865 -0.389390 16 8 0 1.766475 -1.364386 -1.136340 17 1 0 0.112325 2.900693 -0.094518 18 1 0 0.895088 -1.619900 1.843030 19 16 0 2.004827 -0.271455 -0.238498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364943 0.000000 3 C 2.445209 1.443297 0.000000 4 C 2.841987 2.477191 1.432778 0.000000 5 C 2.433458 2.815218 2.470403 1.445487 0.000000 6 C 1.435179 2.425685 2.828082 2.446102 1.364534 7 H 4.616317 3.446743 2.189337 2.787681 4.213337 8 H 1.087568 2.144160 3.442763 3.928994 3.399651 9 H 2.140629 1.089928 2.178616 3.452830 3.905040 10 C 3.724101 2.482781 1.408519 2.450532 3.753082 11 C 4.239959 3.765893 2.467335 1.409292 2.478689 12 H 3.430573 3.904228 3.447174 2.179156 1.089116 13 H 2.174302 3.395093 3.917943 3.443951 2.141791 14 H 4.927864 4.219134 2.795624 2.173125 3.426979 15 O 4.597705 3.613540 2.570158 2.941482 4.145978 16 O 4.847492 4.566207 3.789493 3.235560 3.653728 17 H 4.069352 2.721310 2.171249 3.430871 4.615412 18 H 4.861512 4.624745 3.444026 2.157989 2.693613 19 S 4.869730 4.233670 3.133307 2.779169 3.733030 6 7 8 9 10 6 C 0.000000 7 H 4.925024 0.000000 8 H 2.174839 5.565436 0.000000 9 H 3.425063 3.710489 2.494245 0.000000 10 C 4.226815 1.088031 4.620103 2.697733 0.000000 11 C 3.719982 2.682611 5.325558 4.633893 2.834713 12 H 2.140846 4.920227 4.306678 4.993970 4.619894 13 H 1.090321 6.007126 2.468656 4.304758 5.315720 14 H 4.598706 2.118761 6.008378 4.930194 2.678993 15 O 4.816018 2.138542 5.508497 3.948066 1.889946 16 O 4.430474 4.353175 5.719124 5.280967 4.046294 17 H 4.858193 1.824078 4.788800 2.490263 1.085936 18 H 4.048255 3.717507 5.923074 5.571189 3.918134 19 S 4.650794 3.076638 5.843662 4.857196 2.991376 11 12 13 14 15 11 C 0.000000 12 H 2.688402 0.000000 13 H 4.612826 2.490063 0.000000 14 H 1.085313 3.685961 5.545410 0.000000 15 O 2.772142 4.787575 5.824112 2.774464 0.000000 16 O 2.945084 3.817035 5.107322 3.641425 2.653308 17 H 3.900654 5.555586 5.923049 3.716500 2.326075 18 H 1.084237 2.445526 4.759713 1.792386 3.658414 19 S 2.203847 4.064212 5.532047 2.543004 1.501121 16 17 18 19 16 O 0.000000 17 H 4.691748 0.000000 18 H 3.114683 4.980218 0.000000 19 S 1.434375 3.696595 2.717090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962275 0.8255742 0.6977040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6252309806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126603878801E-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=7.07D-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=8.48D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-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=1.91D-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 -0.000320589 -0.001725074 0.001110146 2 6 0.002690372 0.000268805 0.002308576 3 6 -0.000885193 -0.005417649 -0.002780620 4 6 -0.002635347 0.000380542 -0.004371623 5 6 0.001206962 0.001674734 0.001639318 6 6 -0.001323477 0.001855768 -0.000641580 7 1 -0.001073624 0.000537652 0.000706797 8 1 0.000049943 0.000121879 0.000039959 9 1 0.000166862 -0.000038806 0.000107589 10 6 0.022712996 -0.010246432 -0.013141377 11 6 0.013278121 0.000764963 -0.013472175 12 1 0.000033182 0.000088373 0.000017090 13 1 0.000064540 -0.000006451 0.000007492 14 1 -0.000660003 -0.000351147 0.000624495 15 8 -0.023312349 0.014786277 0.011814216 16 8 -0.002506811 0.001310319 0.000665130 17 1 0.001402063 -0.000874866 -0.001211920 18 1 0.000330518 0.000015294 -0.000668270 19 16 -0.009218166 -0.003144178 0.017246757 ------------------------------------------------------------------- Cartesian Forces: Max 0.023312349 RMS 0.006696008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001529 at pt 71 Maximum DWI gradient std dev = 0.005920206 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.32924 # 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 -2.820301 0.152977 -0.741297 2 6 0 -1.962087 1.183157 -0.469225 3 6 0 -0.803008 0.980205 0.358845 4 6 0 -0.540076 -0.322971 0.878644 5 6 0 -1.464652 -1.384343 0.568749 6 6 0 -2.562595 -1.152221 -0.212716 7 1 0 0.803248 2.072214 1.377021 8 1 0 -3.700698 0.298315 -1.363082 9 1 0 -2.138152 2.179457 -0.874289 10 6 0 0.200642 1.976910 0.474978 11 6 0 0.706832 -0.609823 1.489794 12 1 0 -1.255960 -2.378131 0.962214 13 1 0 -3.259749 -1.955196 -0.453533 14 1 0 1.174397 0.122239 2.141356 15 8 0 1.632982 1.188814 -0.381670 16 8 0 1.764825 -1.363607 -1.135932 17 1 0 0.126369 2.891907 -0.106711 18 1 0 0.898391 -1.619749 1.836301 19 16 0 2.001903 -0.272568 -0.232896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368146 0.000000 3 C 2.442148 1.438872 0.000000 4 C 2.837281 2.471293 1.427443 0.000000 5 C 2.432562 2.813696 2.464330 1.441314 0.000000 6 C 1.431556 2.424952 2.823131 2.443216 1.367496 7 H 4.615284 3.441820 2.192994 2.791023 4.212417 8 H 1.087584 2.145855 3.438984 3.924394 3.400472 9 H 2.142343 1.089812 2.177482 3.448009 3.903412 10 C 3.732580 2.489771 1.419233 2.449707 3.752335 11 C 4.242676 3.765058 2.467155 1.417945 2.482650 12 H 3.428647 3.902615 3.442041 2.177879 1.089028 13 H 2.172629 3.396090 3.913069 3.440273 2.143200 14 H 4.926281 4.216422 2.797067 2.175332 3.421617 15 O 4.586286 3.596140 2.554590 2.931905 4.137604 16 O 4.845529 4.562936 3.784387 3.233266 3.651834 17 H 4.072751 2.722663 2.176026 3.427903 4.612365 18 H 4.859552 4.621046 3.440552 2.160538 2.691854 19 S 4.867567 4.229444 3.128438 2.774836 3.727691 6 7 8 9 10 6 C 0.000000 7 H 4.924747 0.000000 8 H 2.173171 5.562411 0.000000 9 H 3.423143 3.705635 2.493826 0.000000 10 C 4.230822 1.088990 4.627807 2.707675 0.000000 11 C 3.725841 2.686137 5.328221 4.632807 2.824405 12 H 2.142571 4.921176 4.306635 4.992255 4.617951 13 H 1.090315 6.006571 2.469823 4.304692 5.319577 14 H 4.596848 2.127054 6.006550 4.929426 2.676718 15 O 4.807479 2.135849 5.495844 3.930076 1.845681 16 O 4.429851 4.363992 5.717126 5.277782 4.025016 17 H 4.857647 1.825247 4.790786 2.494957 1.086784 18 H 4.049133 3.721636 5.921709 5.567931 3.908454 19 S 4.648530 3.086520 5.841479 4.854262 2.967453 11 12 13 14 15 11 C 0.000000 12 H 2.694032 0.000000 13 H 4.617392 2.489655 0.000000 14 H 1.085847 3.680878 5.541736 0.000000 15 O 2.755944 4.782793 5.816251 2.777326 0.000000 16 O 2.929501 3.815314 5.105095 3.646500 2.664797 17 H 3.892028 5.552183 5.922878 3.717961 2.290418 18 H 1.084764 2.445486 4.758780 1.789905 3.653361 19 S 2.181424 4.058984 5.528552 2.545135 1.514553 16 17 18 19 16 O 0.000000 17 H 4.674745 0.000000 18 H 3.106523 4.972561 0.000000 19 S 1.435982 3.680687 2.704480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025891 0.8280940 0.6990333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8812419314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167266206618E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=6.61D-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=5.93D-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 -0.000455240 -0.002282577 0.001438340 2 6 0.003290511 0.000464069 0.003054869 3 6 -0.001128171 -0.006469098 -0.003782029 4 6 -0.003287085 0.000029681 -0.005442582 5 6 0.001505864 0.002073493 0.002148788 6 6 -0.001787098 0.002351483 -0.000842592 7 1 -0.001393862 0.000736471 0.000834999 8 1 0.000073713 0.000151719 0.000031490 9 1 0.000201713 -0.000047435 0.000128464 10 6 0.029071601 -0.013234268 -0.016808179 11 6 0.016475353 0.000969995 -0.016753634 12 1 0.000033709 0.000100369 0.000012889 13 1 0.000089173 -0.000018089 -0.000001307 14 1 -0.000825280 -0.000444627 0.000760681 15 8 -0.029612491 0.019850776 0.014975664 16 8 -0.003234062 0.001465165 0.000795473 17 1 0.001650775 -0.001036039 -0.001415163 18 1 0.000406059 0.000015793 -0.000826298 19 16 -0.011075180 -0.004676882 0.021690125 ------------------------------------------------------------------- Cartesian Forces: Max 0.029612491 RMS 0.008519397 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 = 0.000003351 at pt 27 Maximum DWI gradient std dev = 0.004614471 at pt 12 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 1.59514 # 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 -2.820625 0.151392 -0.740294 2 6 0 -1.959860 1.183516 -0.467096 3 6 0 -0.803774 0.975823 0.356170 4 6 0 -0.542324 -0.323047 0.874907 5 6 0 -1.463631 -1.382948 0.570242 6 6 0 -2.563847 -1.150605 -0.213292 7 1 0 0.792570 2.078509 1.384724 8 1 0 -3.700048 0.299548 -1.362866 9 1 0 -2.136576 2.179109 -0.873287 10 6 0 0.220600 1.967775 0.463312 11 6 0 0.718017 -0.609209 1.478388 12 1 0 -1.255749 -2.377381 0.962295 13 1 0 -3.259031 -1.955402 -0.453579 14 1 0 1.167961 0.118922 2.147692 15 8 0 1.617740 1.199248 -0.373974 16 8 0 1.763141 -1.362878 -1.135528 17 1 0 0.139418 2.883684 -0.117917 18 1 0 0.901715 -1.619662 1.829593 19 16 0 1.999110 -0.273833 -0.227319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371434 0.000000 3 C 2.439182 1.434378 0.000000 4 C 2.832776 2.465788 1.422852 0.000000 5 C 2.431694 2.812303 2.458666 1.437017 0.000000 6 C 1.427887 2.424321 2.818482 2.440407 1.370542 7 H 4.613530 3.436004 2.195940 2.794517 4.211355 8 H 1.087626 2.147570 3.435234 3.920009 3.401361 9 H 2.144119 1.089690 2.176194 3.443632 3.901907 10 C 3.741252 2.497024 1.429962 2.449353 3.751722 11 C 4.245357 3.764279 2.467295 1.426372 2.486562 12 H 3.426709 3.901142 3.437389 2.176441 1.088952 13 H 2.170941 3.397180 3.908460 3.436561 2.144615 14 H 4.924463 4.213519 2.798494 2.177245 3.416027 15 O 4.575071 3.578846 2.539046 2.922834 4.129664 16 O 4.843567 4.559788 3.779383 3.230831 3.649947 17 H 4.076104 2.723870 2.180437 3.425434 4.609499 18 H 4.857650 4.617488 3.437471 2.162842 2.690141 19 S 4.865573 4.225494 3.123820 2.770598 3.722474 6 7 8 9 10 6 C 0.000000 7 H 4.924060 0.000000 8 H 2.171500 5.558558 0.000000 9 H 3.421278 3.699815 2.493368 0.000000 10 C 4.235001 1.090143 4.635665 2.717984 0.000000 11 C 3.731692 2.690383 5.330840 4.631824 2.814010 12 H 2.144319 4.922297 4.306613 4.990672 4.616164 13 H 1.090283 6.005603 2.471052 4.304677 5.323518 14 H 4.594817 2.136122 6.004511 4.928554 2.674488 15 O 4.799301 2.132375 5.483268 3.912074 1.801022 16 O 4.429267 4.374566 5.715048 5.274679 4.003620 17 H 4.857183 1.825609 4.792614 2.499431 1.087799 18 H 4.050126 3.726432 5.920421 5.564839 3.898763 19 S 4.646451 3.096439 5.839403 4.851607 2.943616 11 12 13 14 15 11 C 0.000000 12 H 2.699729 0.000000 13 H 4.621866 2.489157 0.000000 14 H 1.086551 3.675740 5.537842 0.000000 15 O 2.740668 4.778579 5.808704 2.779964 0.000000 16 O 2.914250 3.813630 5.102779 3.650959 2.676863 17 H 3.883719 5.549067 5.922742 3.719515 2.255732 18 H 1.085406 2.445607 4.757878 1.787387 3.648924 19 S 2.159424 4.053912 5.525117 2.546712 1.528698 16 17 18 19 16 O 0.000000 17 H 4.658895 0.000000 18 H 3.098376 4.965282 0.000000 19 S 1.437548 3.666106 2.691917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087002 0.8305555 0.7002837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1332176904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216895821350E-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=6.07D-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=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.94D-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=6.39D-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=6.21D-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 -0.000570612 -0.002683530 0.001747638 2 6 0.003720310 0.000680387 0.003679879 3 6 -0.001068773 -0.007003155 -0.004817468 4 6 -0.003542952 -0.000582134 -0.006256776 5 6 0.001698273 0.002325634 0.002581695 6 6 -0.002198297 0.002717448 -0.000953835 7 1 -0.001656959 0.000896421 0.000842334 8 1 0.000096647 0.000179489 0.000022958 9 1 0.000227275 -0.000049884 0.000144556 10 6 0.034310319 -0.015941873 -0.019957351 11 6 0.018901349 0.001082754 -0.019479236 12 1 0.000023499 0.000102132 0.000010693 13 1 0.000108572 -0.000029801 -0.000008658 14 1 -0.000926860 -0.000531465 0.000802171 15 8 -0.034900682 0.024330807 0.017587388 16 8 -0.003920511 0.001699305 0.000954758 17 1 0.001817564 -0.001149828 -0.001548117 18 1 0.000497123 0.000007008 -0.000990471 19 16 -0.012615287 -0.006049715 0.025637842 ------------------------------------------------------------------- Cartesian Forces: Max 0.034900682 RMS 0.010057262 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.003856806 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 1.86104 # 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 -2.820965 0.149837 -0.739253 2 6 0 -1.957721 1.183951 -0.464932 3 6 0 -0.804317 0.971837 0.353260 4 6 0 -0.544309 -0.323512 0.871263 5 6 0 -1.462661 -1.381633 0.571760 6 6 0 -2.565150 -1.149031 -0.213829 7 1 0 0.781665 2.084899 1.391031 8 1 0 -3.699346 0.300801 -1.362726 9 1 0 -2.135060 2.178811 -0.872314 10 6 0 0.240560 1.958406 0.451558 11 6 0 0.728908 -0.608638 1.467073 12 1 0 -1.255667 -2.376747 0.962367 13 1 0 -3.258299 -1.955647 -0.453655 14 1 0 1.161883 0.115453 2.153148 15 8 0 1.602484 1.210040 -0.366305 16 8 0 1.761395 -1.362116 -1.135099 17 1 0 0.151652 2.875881 -0.128355 18 1 0 0.905280 -1.619684 1.822619 19 16 0 1.996377 -0.275193 -0.221680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374712 0.000000 3 C 2.436419 1.429955 0.000000 4 C 2.828601 2.460812 1.419106 0.000000 5 C 2.430873 2.811056 2.453565 1.432722 0.000000 6 C 1.424279 2.423804 2.814286 2.437766 1.373585 7 H 4.611021 3.429365 2.198002 2.798001 4.210113 8 H 1.087686 2.149243 3.431630 3.915958 3.402290 9 H 2.145904 1.089567 2.174785 3.439792 3.900542 10 C 3.749918 2.504431 1.440399 2.449351 3.751169 11 C 4.247912 3.763508 2.467643 1.434353 2.490398 12 H 3.424807 3.899825 3.433329 2.174881 1.088886 13 H 2.169307 3.398338 3.904267 3.432931 2.145992 14 H 4.922423 4.210459 2.799811 2.178764 3.410321 15 O 4.563992 3.561667 2.523332 2.914117 4.122117 16 O 4.841562 4.556689 3.774312 3.228074 3.648053 17 H 4.079333 2.724953 2.184310 3.423406 4.606798 18 H 4.855852 4.614113 3.434782 2.164821 2.688580 19 S 4.863673 4.221749 3.119219 2.766215 3.717351 6 7 8 9 10 6 C 0.000000 7 H 4.922911 0.000000 8 H 2.169879 5.553885 0.000000 9 H 3.419519 3.693079 2.492873 0.000000 10 C 4.239212 1.091514 4.643505 2.728514 0.000000 11 C 3.737415 2.695127 5.333317 4.630865 2.803474 12 H 2.146036 4.923491 4.306610 4.989238 4.614453 13 H 1.090230 6.004181 2.472345 4.304728 5.327404 14 H 4.592633 2.145719 6.002273 4.927545 2.672213 15 O 4.791413 2.127757 5.470738 3.894072 1.756072 16 O 4.428673 4.384417 5.712863 5.271582 3.981995 17 H 4.856772 1.825131 4.794256 2.503684 1.089020 18 H 4.051237 3.731687 5.919229 5.561915 3.889009 19 S 4.644479 3.105865 5.837381 4.849147 2.919778 11 12 13 14 15 11 C 0.000000 12 H 2.705453 0.000000 13 H 4.626170 2.488570 0.000000 14 H 1.087416 3.670636 5.533795 0.000000 15 O 2.726169 4.774876 5.801415 2.782066 0.000000 16 O 2.899148 3.812021 5.100390 3.654476 2.689291 17 H 3.875627 5.546199 5.922605 3.720993 2.221837 18 H 1.086156 2.445991 4.757067 1.784879 3.644835 19 S 2.137651 4.048986 5.521717 2.547311 1.543368 16 17 18 19 16 O 0.000000 17 H 4.643859 0.000000 18 H 3.089882 4.958262 0.000000 19 S 1.439080 3.652531 2.679050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146755 0.8329953 0.7014809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3870815310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000020 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273432321844E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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=7.04D-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=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648865 -0.002850141 0.002018666 2 6 0.003937990 0.000882471 0.004108946 3 6 -0.000633602 -0.007014931 -0.005789961 4 6 -0.003325618 -0.001350840 -0.006776204 5 6 0.001745839 0.002393833 0.002886411 6 6 -0.002504684 0.002907698 -0.000939848 7 1 -0.001822678 0.000990461 0.000727179 8 1 0.000115354 0.000204030 0.000018457 9 1 0.000241434 -0.000045136 0.000157418 10 6 0.037777319 -0.018075797 -0.022256887 11 6 0.020365933 0.001077498 -0.021494161 12 1 0.000002063 0.000094010 0.000013366 13 1 0.000118958 -0.000039046 -0.000011955 14 1 -0.000948791 -0.000602482 0.000743080 15 8 -0.038572164 0.027648951 0.019338624 16 8 -0.004527456 0.002054812 0.001150076 17 1 0.001887398 -0.001208698 -0.001607939 18 1 0.000601116 -0.000011849 -0.001153430 19 16 -0.013809545 -0.007054844 0.028868161 ------------------------------------------------------------------- Cartesian Forces: Max 0.038572164 RMS 0.011152741 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 = 0.000006628 at pt 28 Maximum DWI gradient std dev = 0.003239140 at pt 24 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.12694 # 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 -2.821309 0.148370 -0.738158 2 6 0 -1.955673 1.184451 -0.462754 3 6 0 -0.804509 0.968246 0.350082 4 6 0 -0.545925 -0.324362 0.867681 5 6 0 -1.461771 -1.380420 0.573292 6 6 0 -2.566489 -1.147516 -0.214287 7 1 0 0.770766 2.091203 1.395802 8 1 0 -3.698604 0.302105 -1.362607 9 1 0 -2.133595 2.178581 -0.871333 10 6 0 0.260388 1.948787 0.439706 11 6 0 0.739539 -0.608138 1.455705 12 1 0 -1.255749 -2.376233 0.962473 13 1 0 -3.257585 -1.955913 -0.453729 14 1 0 1.156320 0.111826 2.157568 15 8 0 1.587245 1.221082 -0.358691 16 8 0 1.759556 -1.361244 -1.134617 17 1 0 0.163150 2.868419 -0.138196 18 1 0 0.909254 -1.619852 1.815160 19 16 0 1.993638 -0.276610 -0.215889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377910 0.000000 3 C 2.433916 1.425702 0.000000 4 C 2.824813 2.456412 1.416196 0.000000 5 C 2.430112 2.809963 2.449092 1.428530 0.000000 6 C 1.420807 2.423407 2.810611 2.435347 1.376563 7 H 4.607753 3.421973 2.199103 2.801346 4.208671 8 H 1.087758 2.150831 3.428241 3.912292 3.403236 9 H 2.147660 1.089444 2.173301 3.436509 3.899331 10 C 3.758421 2.511886 1.450344 2.449594 3.750640 11 C 4.250292 3.762716 2.468092 1.441777 2.494162 12 H 3.422973 3.898671 3.429895 2.173249 1.088830 13 H 2.167774 3.399550 3.900564 3.429458 2.147303 14 H 4.920173 4.207269 2.800948 2.179841 3.404575 15 O 4.553027 3.544635 2.507343 2.905649 4.114961 16 O 4.839467 4.553558 3.768990 3.224836 3.646131 17 H 4.082354 2.725894 2.187564 3.421758 4.604261 18 H 4.854188 4.610945 3.432447 2.166462 2.687252 19 S 4.861799 4.218139 3.114421 2.761482 3.712284 6 7 8 9 10 6 C 0.000000 7 H 4.921276 0.000000 8 H 2.168346 5.548419 0.000000 9 H 3.417898 3.685492 2.492341 0.000000 10 C 4.243352 1.093109 4.651184 2.739121 0.000000 11 C 3.742943 2.700186 5.335592 4.629883 2.792796 12 H 2.147684 4.924685 4.306626 4.987965 4.612782 13 H 1.090161 6.002293 2.473703 4.304857 5.331139 14 H 4.590310 2.155661 5.999844 4.926384 2.669863 15 O 4.783786 2.121790 5.458256 3.876113 1.711005 16 O 4.428019 4.393190 5.710536 5.268425 3.960089 17 H 4.856382 1.823846 4.795653 2.507669 1.090481 18 H 4.052474 3.737241 5.918148 5.559161 3.879187 19 S 4.642546 3.114403 5.835365 4.846816 2.895920 11 12 13 14 15 11 C 0.000000 12 H 2.711202 0.000000 13 H 4.630274 2.487899 0.000000 14 H 1.088423 3.665620 5.529645 0.000000 15 O 2.712321 4.771662 5.794368 2.783469 0.000000 16 O 2.883986 3.810519 5.097935 3.656817 2.701881 17 H 3.867712 5.543566 5.922429 3.722328 2.188694 18 H 1.087003 2.446717 4.756399 1.782412 3.640907 19 S 2.115869 4.044190 5.518330 2.546621 1.558406 16 17 18 19 16 O 0.000000 17 H 4.629408 0.000000 18 H 3.080759 4.951449 0.000000 19 S 1.440585 3.639771 2.665586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206189 0.8354443 0.7026442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6474968040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334193280270E-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=6.58D-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 -0.000684780 -0.002769716 0.002244575 2 6 0.003954221 0.001044983 0.004318810 3 6 0.000127613 -0.006642281 -0.006625900 4 6 -0.002691446 -0.002141555 -0.007047380 5 6 0.001650879 0.002281770 0.003046341 6 6 -0.002685915 0.002923490 -0.000796537 7 1 -0.001876031 0.001011110 0.000520240 8 1 0.000127513 0.000224528 0.000020942 9 1 0.000243987 -0.000033833 0.000169251 10 6 0.039121887 -0.019367607 -0.023495099 11 6 0.020891448 0.000944506 -0.022764787 12 1 -0.000028868 0.000078263 0.000022628 13 1 0.000118297 -0.000043688 -0.000009562 14 1 -0.000895051 -0.000653551 0.000602818 15 8 -0.040248470 0.029467523 0.020026115 16 8 -0.005039042 0.002540494 0.001379004 17 1 0.001853862 -0.001208495 -0.001599767 18 1 0.000708948 -0.000040060 -0.001303881 19 16 -0.014649053 -0.007615880 0.031292191 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248470 RMS 0.011724944 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 = 0.000007119 at pt 19 Maximum DWI gradient std dev = 0.002857531 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.39285 # 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 -2.821654 0.147032 -0.736982 2 6 0 -1.953705 1.185008 -0.460572 3 6 0 -0.804251 0.964993 0.346593 4 6 0 -0.547099 -0.325584 0.864089 5 6 0 -1.460979 -1.379329 0.574836 6 6 0 -2.567859 -1.146065 -0.214634 7 1 0 0.760034 2.097299 1.398990 8 1 0 -3.697832 0.303493 -1.362454 9 1 0 -2.132175 2.178438 -0.870298 10 6 0 0.279927 1.938965 0.427768 11 6 0 0.749998 -0.607744 1.444116 12 1 0 -1.256034 -2.375839 0.962654 13 1 0 -3.256921 -1.956180 -0.453766 14 1 0 1.151375 0.108009 2.160859 15 8 0 1.572090 1.232277 -0.351191 16 8 0 1.757580 -1.360184 -1.134054 17 1 0 0.173903 2.861273 -0.147581 18 1 0 0.913776 -1.620213 1.807013 19 16 0 1.990831 -0.278062 -0.209838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380990 0.000000 3 C 2.431689 1.421677 0.000000 4 C 2.821418 2.452581 1.414043 0.000000 5 C 2.429420 2.809033 2.445246 1.424507 0.000000 6 C 1.417518 2.423132 2.807463 2.433167 1.379441 7 H 4.603739 3.413887 2.199238 2.804475 4.207026 8 H 1.087834 2.152311 3.425089 3.909009 3.404187 9 H 2.149365 1.089326 2.171786 3.433757 3.898284 10 C 3.766627 2.519268 1.459676 2.450007 3.750128 11 C 4.252479 3.761888 2.468552 1.448622 2.497881 12 H 3.421229 3.897685 3.427068 2.171601 1.088778 13 H 2.166372 3.400806 3.897360 3.426182 2.148532 14 H 4.917721 4.203968 2.801867 2.180466 3.398829 15 O 4.542201 3.527808 2.491053 2.897378 4.108226 16 O 4.837225 4.550298 3.763209 3.220950 3.644145 17 H 4.085078 2.726636 2.190176 3.420435 4.601894 18 H 4.852681 4.607998 3.430413 2.167793 2.686215 19 S 4.859898 4.214594 3.109226 2.756206 3.707222 6 7 8 9 10 6 C 0.000000 7 H 4.919153 0.000000 8 H 2.166921 5.542191 0.000000 9 H 3.416436 3.677108 2.491771 0.000000 10 C 4.247349 1.094918 4.658566 2.749647 0.000000 11 C 3.748255 2.705439 5.337638 4.628849 2.782024 12 H 2.149241 4.925839 4.306660 4.986860 4.611163 13 H 1.090082 5.999945 2.475124 4.305070 5.334657 14 H 4.587851 2.165841 5.997230 4.925068 2.667476 15 O 4.776436 2.114434 5.445859 3.858273 1.666094 16 O 4.427257 4.400636 5.708021 5.265131 3.937909 17 H 4.855977 1.821836 4.796717 2.511290 1.092208 18 H 4.053845 3.742995 5.917187 5.556578 3.869345 19 S 4.640594 3.121784 5.833320 4.844562 2.872098 11 12 13 14 15 11 C 0.000000 12 H 2.717008 0.000000 13 H 4.634182 2.487149 0.000000 14 H 1.089554 3.660713 5.525416 0.000000 15 O 2.699007 4.768960 5.787585 2.784129 0.000000 16 O 2.868509 3.809149 5.095412 3.657804 2.714431 17 H 3.859982 5.541181 5.922175 3.723548 2.156388 18 H 1.087938 2.447855 4.755914 1.780003 3.637021 19 S 2.093782 4.039498 5.514933 2.544395 1.573674 16 17 18 19 16 O 0.000000 17 H 4.615393 0.000000 18 H 3.070748 4.944852 0.000000 19 S 1.442071 3.627744 2.651246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266281 0.8379307 0.7037879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9180953233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396222099247E-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=9.24D-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=6.29D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-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=3.66D-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 -0.000681309 -0.002471780 0.002426555 2 6 0.003805340 0.001151820 0.004318691 3 6 0.001090003 -0.006064685 -0.007279158 4 6 -0.001759900 -0.002843212 -0.007149244 5 6 0.001440500 0.002017653 0.003067011 6 6 -0.002744288 0.002793937 -0.000538530 7 1 -0.001822469 0.000965592 0.000267110 8 1 0.000131575 0.000240460 0.000032185 9 1 0.000235789 -0.000017434 0.000182131 10 6 0.038194264 -0.019580018 -0.023541960 11 6 0.020601170 0.000685112 -0.023315392 12 1 -0.000066336 0.000057731 0.000039330 13 1 0.000105836 -0.000042140 -0.000000479 14 1 -0.000781132 -0.000685096 0.000411031 15 8 -0.039709247 0.029627865 0.019520104 16 8 -0.005456029 0.003140580 0.001631140 17 1 0.001717189 -0.001147134 -0.001531823 18 1 0.000808708 -0.000076832 -0.001429941 19 16 -0.015109665 -0.007752421 0.032891239 ------------------------------------------------------------------- Cartesian Forces: Max 0.039709247 RMS 0.011742492 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= -0.0023268440 Current lowest Hessian eigenvalue = 0.0002856131 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007331 at pt 19 Maximum DWI gradient std dev = 0.002621353 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.65875 # 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 -2.821998 0.145858 -0.735690 2 6 0 -1.951794 1.185618 -0.458377 3 6 0 -0.803461 0.961977 0.342717 4 6 0 -0.547767 -0.327175 0.860374 5 6 0 -1.460296 -1.378374 0.576401 6 6 0 -2.569269 -1.144670 -0.214831 7 1 0 0.749555 2.103126 1.400612 8 1 0 -3.697045 0.305004 -1.362199 9 1 0 -2.130791 2.178402 -0.869143 10 6 0 0.298969 1.929056 0.415781 11 6 0 0.760423 -0.607502 1.432083 12 1 0 -1.256569 -2.375567 0.962968 13 1 0 -3.256351 -1.956421 -0.453725 14 1 0 1.147119 0.103927 2.162964 15 8 0 1.557147 1.243534 -0.343909 16 8 0 1.755401 -1.358842 -1.133375 17 1 0 0.183826 2.854464 -0.156638 18 1 0 0.918990 -1.620832 1.797949 19 16 0 1.987895 -0.279546 -0.203381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383929 0.000000 3 C 2.429713 1.417899 0.000000 4 C 2.818387 2.449273 1.412537 0.000000 5 C 2.428806 2.808272 2.441983 1.420693 0.000000 6 C 1.414435 2.422980 2.804799 2.431220 1.382203 7 H 4.598987 3.405136 2.198459 2.807359 4.205189 8 H 1.087910 2.153665 3.422160 3.906076 3.405139 9 H 2.151003 1.089214 2.170276 3.431488 3.897412 10 C 3.774403 2.526418 1.468310 2.450552 3.749654 11 C 4.254472 3.761016 2.468951 1.454921 2.501605 12 H 3.419589 3.896871 3.424794 2.169985 1.088730 13 H 2.165119 3.402102 3.894616 3.423116 2.149677 14 H 4.915063 4.200566 2.802555 2.180649 3.393083 15 O 4.531589 3.511285 2.474510 2.889305 4.101991 16 O 4.834756 4.546779 3.756704 3.216202 3.642036 17 H 4.087399 2.727080 2.192168 3.419410 4.599718 18 H 4.851341 4.605276 3.428620 2.168864 2.685511 19 S 4.857920 4.211042 3.103429 2.750168 3.702094 6 7 8 9 10 6 C 0.000000 7 H 4.916546 0.000000 8 H 2.165614 5.535216 0.000000 9 H 3.415142 3.667949 2.491159 0.000000 10 C 4.251147 1.096915 4.665499 2.759879 0.000000 11 C 3.753362 2.710833 5.339447 4.627745 2.771270 12 H 2.150698 4.926942 4.306714 4.985933 4.609652 13 H 1.089996 5.997147 2.476606 4.305371 5.337909 14 H 4.585242 2.176243 5.994425 4.923598 2.665165 15 O 4.769433 2.105815 5.433625 3.840669 1.621753 16 O 4.426327 4.406591 5.705253 5.261597 3.915528 17 H 4.855511 1.819227 4.797320 2.514393 1.094212 18 H 4.055362 3.748926 5.916346 5.554162 3.859601 19 S 4.638568 3.127844 5.831217 4.842347 2.848466 11 12 13 14 15 11 C 0.000000 12 H 2.722936 0.000000 13 H 4.637923 2.486329 0.000000 14 H 1.090803 3.655899 5.521109 0.000000 15 O 2.686122 4.766845 5.781136 2.784104 0.000000 16 O 2.852380 3.807932 5.092807 3.657260 2.726705 17 H 3.852494 5.539087 5.921798 3.724774 2.125130 18 H 1.088962 2.449464 4.755642 1.777659 3.633096 19 S 2.070987 4.034875 5.511505 2.540383 1.589045 16 17 18 19 16 O 0.000000 17 H 4.601719 0.000000 18 H 3.059556 4.938537 0.000000 19 S 1.443545 3.616472 2.635702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328046 0.8404839 0.7049217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2018009824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456486705838E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=6.99D-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=6.39D-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=5.82D-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= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.92D-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 -0.000646471 -0.002003721 0.002567831 2 6 0.003528958 0.001192153 0.004128566 3 6 0.002101553 -0.005435766 -0.007720430 4 6 -0.000657220 -0.003388351 -0.007155861 5 6 0.001150796 0.001637674 0.002961656 6 6 -0.002692692 0.002556945 -0.000186692 7 1 -0.001679298 0.000869185 0.000014978 8 1 0.000126335 0.000251315 0.000053244 9 1 0.000217859 0.000002489 0.000197654 10 6 0.034956386 -0.018516764 -0.022317275 11 6 0.019626733 0.000305810 -0.023173819 12 1 -0.000107024 0.000035267 0.000063661 13 1 0.000081380 -0.000033191 0.000016261 14 1 -0.000626431 -0.000700362 0.000197741 15 8 -0.036830939 0.028079584 0.017738321 16 8 -0.005787925 0.003824897 0.001889389 17 1 0.001482750 -0.001024575 -0.001412603 18 1 0.000887793 -0.000121380 -0.001520722 19 16 -0.015132542 -0.007531210 0.033658101 ------------------------------------------------------------------- Cartesian Forces: Max 0.036830939 RMS 0.011202603 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 = 0.000007452 at pt 29 Maximum DWI gradient std dev = 0.002565618 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.92463 # 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 -2.822345 0.144885 -0.734219 2 6 0 -1.949910 1.186281 -0.456156 3 6 0 -0.802051 0.959060 0.338330 4 6 0 -0.547844 -0.329162 0.856358 5 6 0 -1.459733 -1.377577 0.578005 6 6 0 -2.570742 -1.143313 -0.214824 7 1 0 0.739338 2.108683 1.400730 8 1 0 -3.696263 0.306698 -1.361747 9 1 0 -2.129438 2.178502 -0.867773 10 6 0 0.317187 1.919279 0.403822 11 6 0 0.771015 -0.607483 1.419300 12 1 0 -1.257420 -2.375421 0.963498 13 1 0 -3.255935 -1.956592 -0.453537 14 1 0 1.143614 0.099430 2.163814 15 8 0 1.542634 1.254745 -0.337025 16 8 0 1.752913 -1.357087 -1.132532 17 1 0 0.192728 2.848071 -0.165497 18 1 0 0.925072 -1.621820 1.787646 19 16 0 1.984758 -0.281079 -0.196303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386712 0.000000 3 C 2.427927 1.414361 0.000000 4 C 2.815672 2.446436 1.411556 0.000000 5 C 2.428278 2.807691 2.439234 1.417108 0.000000 6 C 1.411569 2.422949 2.802538 2.429483 1.384846 7 H 4.593484 3.395717 2.196863 2.810029 4.203188 8 H 1.087983 2.154881 3.419401 3.903441 3.406095 9 H 2.152569 1.089110 2.168797 3.429642 3.896726 10 C 3.781570 2.533095 1.476145 2.451235 3.749272 11 C 4.256282 3.760100 2.469228 1.460737 2.505406 12 H 3.418066 3.896239 3.423004 2.168445 1.088682 13 H 2.164021 3.403434 3.892252 3.420250 2.150739 14 H 4.912178 4.197067 2.803028 2.180404 3.387293 15 O 4.521349 3.495246 2.457862 2.881497 4.096414 16 O 4.831931 4.542808 3.749108 3.210264 3.639705 17 H 4.089172 2.727072 2.193579 3.418690 4.597774 18 H 4.850174 4.602782 3.427012 2.169734 2.685178 19 S 4.855825 4.207407 3.096785 2.743078 3.696807 6 7 8 9 10 6 C 0.000000 7 H 4.913463 0.000000 8 H 2.164431 5.527475 0.000000 9 H 3.414022 3.657985 2.490502 0.000000 10 C 4.254683 1.099050 4.671770 2.769499 0.000000 11 C 3.758299 2.716413 5.341022 4.626558 2.760739 12 H 2.152056 4.928022 4.306794 4.985196 4.608369 13 H 1.089907 5.993911 2.478148 4.305762 5.340847 14 H 4.582441 2.186969 5.991406 4.921984 2.663157 15 O 4.762928 2.096256 5.421706 3.823498 1.578665 16 O 4.425142 4.410931 5.702126 5.257674 3.893105 17 H 4.854930 1.816189 4.797275 2.516738 1.096480 18 H 4.057040 3.755110 5.915623 5.551912 3.850179 19 S 4.636418 3.132498 5.829042 4.840146 2.825334 11 12 13 14 15 11 C 0.000000 12 H 2.729086 0.000000 13 H 4.641545 2.485451 0.000000 14 H 1.092180 3.651111 5.516682 0.000000 15 O 2.673568 4.765477 5.775165 2.783553 0.000000 16 O 2.835115 3.806895 5.090089 3.654940 2.738378 17 H 3.845367 5.537366 5.921236 3.726245 2.095318 18 H 1.090089 2.451613 4.755607 1.775377 3.629082 19 S 2.046921 4.030276 5.508028 2.534258 1.604378 16 17 18 19 16 O 0.000000 17 H 4.588321 0.000000 18 H 3.046777 4.932649 0.000000 19 S 1.445016 3.606091 2.618507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392665 0.8431388 0.7060504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5009438674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512018242815E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=8.72D-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=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-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=5.55D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-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 -0.000592347 -0.001417788 0.002669039 2 6 0.003149898 0.001156433 0.003764920 3 6 0.003009088 -0.004856488 -0.007922602 4 6 0.000505916 -0.003748358 -0.007120302 5 6 0.000818435 0.001176493 0.002740953 6 6 -0.002546973 0.002248956 0.000238755 7 1 -0.001468686 0.000740513 -0.000195077 8 1 0.000110257 0.000256240 0.000084890 9 1 0.000190798 0.000024434 0.000216746 10 6 0.029478286 -0.016055931 -0.019799778 11 6 0.018057283 -0.000186089 -0.022331772 12 1 -0.000147537 0.000013369 0.000095278 13 1 0.000044646 -0.000015871 0.000042205 14 1 -0.000450830 -0.000704002 -0.000009939 15 8 -0.031594260 0.024861002 0.014660919 16 8 -0.006046517 0.004553508 0.002129014 17 1 0.001161506 -0.000844271 -0.001249606 18 1 0.000932946 -0.000173372 -0.001565460 19 16 -0.014611909 -0.007028777 0.033551817 ------------------------------------------------------------------- Cartesian Forces: Max 0.033551817 RMS 0.010132798 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002800894 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 3.19047 # 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 -2.822708 0.144167 -0.732471 2 6 0 -1.948016 1.186994 -0.453885 3 6 0 -0.799902 0.956051 0.333224 4 6 0 -0.547179 -0.331632 0.851755 5 6 0 -1.459305 -1.376975 0.579676 6 6 0 -2.572321 -1.141962 -0.214520 7 1 0 0.729317 2.114036 1.399425 8 1 0 -3.695538 0.308663 -1.360939 9 1 0 -2.128121 2.178788 -0.866029 10 6 0 0.334014 1.910030 0.392045 11 6 0 0.782035 -0.607814 1.405334 12 1 0 -1.258702 -2.375412 0.964379 13 1 0 -3.255790 -1.956619 -0.453074 14 1 0 1.140939 0.094242 2.163297 15 8 0 1.528966 1.265746 -0.330868 16 8 0 1.749931 -1.354706 -1.131454 17 1 0 0.200248 2.842260 -0.174294 18 1 0 0.932258 -1.623381 1.775620 19 16 0 1.981345 -0.282696 -0.188275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389311 0.000000 3 C 2.426233 1.411042 0.000000 4 C 2.813217 2.444027 1.410982 0.000000 5 C 2.427853 2.807316 2.436916 1.413769 0.000000 6 C 1.408934 2.423034 2.800563 2.427916 1.387365 7 H 4.587183 3.385598 2.194590 2.812593 4.201097 8 H 1.088054 2.155933 3.416724 3.901045 3.407065 9 H 2.154060 1.089016 2.167363 3.428173 3.896258 10 C 3.787836 2.538905 1.483005 2.452119 3.749080 11 C 4.257917 3.759150 2.469335 1.466129 2.509368 12 H 3.416679 3.895814 3.421622 2.167022 1.088630 13 H 2.163082 3.404787 3.890153 3.417562 2.151724 14 H 4.909019 4.193494 2.803346 2.179737 3.381362 15 O 4.511795 3.480048 2.441425 2.874125 4.091800 16 O 4.828544 4.538078 3.739857 3.202579 3.636985 17 H 4.090175 2.726374 2.194462 3.418335 4.596143 18 H 4.849177 4.600530 3.425544 2.170455 2.685251 19 S 4.853585 4.203619 3.088979 2.734501 3.691243 6 7 8 9 10 6 C 0.000000 7 H 4.909904 0.000000 8 H 2.163378 5.518906 0.000000 9 H 3.413087 3.647112 2.489799 0.000000 10 C 4.257859 1.101225 4.677031 2.777965 0.000000 11 C 3.763103 2.722367 5.342364 4.625284 2.750821 12 H 2.153322 4.929161 4.306916 4.984679 4.607529 13 H 1.089818 5.990247 2.479738 4.306247 5.343397 14 H 4.579358 2.198295 5.988132 4.920255 2.661870 15 O 4.757221 2.086372 5.410406 3.807141 1.538056 16 O 4.423561 4.413522 5.698473 5.253125 3.870966 17 H 4.854152 1.812958 4.796289 2.517935 1.098947 18 H 4.058879 3.761780 5.915005 5.549840 3.841506 19 S 4.634103 3.135712 5.826821 4.837971 2.803305 11 12 13 14 15 11 C 0.000000 12 H 2.735590 0.000000 13 H 4.645103 2.484536 0.000000 14 H 1.093710 3.646214 5.512046 0.000000 15 O 2.661303 4.765164 5.769961 2.782777 0.000000 16 O 2.816020 3.806078 5.087213 3.650439 2.748915 17 H 3.838842 5.536173 5.920402 3.728382 2.067704 18 H 1.091354 2.454378 4.755825 1.773152 3.624970 19 S 2.020802 4.025665 5.504518 2.525521 1.619460 16 17 18 19 16 O 0.000000 17 H 4.575172 0.000000 18 H 3.031807 4.927469 0.000000 19 S 1.446494 3.596922 2.599020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461590 0.8459366 0.7071704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8166278734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560149789661E-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=9.16D-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=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-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=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-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=7.60D-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 -0.000538068 -0.000771375 0.002724340 2 6 0.002676320 0.001034892 0.003235507 3 6 0.003666212 -0.004370013 -0.007847038 4 6 0.001627541 -0.003918823 -0.007069477 5 6 0.000480495 0.000665258 0.002407359 6 6 -0.002324446 0.001902115 0.000718643 7 1 -0.001213431 0.000599494 -0.000332683 8 1 0.000080817 0.000253531 0.000127756 9 1 0.000154428 0.000046770 0.000239042 10 6 0.022073451 -0.012246466 -0.016108556 11 6 0.015918042 -0.000785004 -0.020711499 12 1 -0.000184116 -0.000005877 0.000132845 13 1 -0.000005101 0.000010529 0.000080057 14 1 -0.000275243 -0.000700863 -0.000185305 15 8 -0.024218335 0.020167446 0.010421461 16 8 -0.006240029 0.005272843 0.002312543 17 1 0.000774893 -0.000617134 -0.001050442 18 1 0.000928381 -0.000233079 -0.001550883 19 16 -0.013381812 -0.006304243 0.032456330 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456330 RMS 0.008623850 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 = 0.000007031 at pt 29 Maximum DWI gradient std dev = 0.003443841 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.45617 # 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 -2.823126 0.143799 -0.730285 2 6 0 -1.946095 1.187741 -0.451568 3 6 0 -0.796852 0.952692 0.327094 4 6 0 -0.545505 -0.334758 0.846105 5 6 0 -1.459037 -1.376651 0.581426 6 6 0 -2.574075 -1.140575 -0.213742 7 1 0 0.719420 2.119329 1.396785 8 1 0 -3.695005 0.311024 -1.359471 9 1 0 -2.126885 2.179347 -0.863651 10 6 0 0.348400 1.902052 0.380771 11 6 0 0.793731 -0.608747 1.389696 12 1 0 -1.260601 -2.375568 0.965845 13 1 0 -3.256153 -1.956352 -0.452060 14 1 0 1.139206 0.087872 2.161273 15 8 0 1.516953 1.276217 -0.326038 16 8 0 1.746138 -1.351346 -1.130041 17 1 0 0.205706 2.837363 -0.183142 18 1 0 0.940792 -1.625898 1.761204 19 16 0 1.977625 -0.284449 -0.178834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391647 0.000000 3 C 2.424487 1.407949 0.000000 4 C 2.810974 2.442051 1.410701 0.000000 5 C 2.427569 2.807207 2.434956 1.410722 0.000000 6 C 1.406577 2.423216 2.798712 2.426461 1.389725 7 H 4.580041 3.374794 2.191886 2.815285 4.199090 8 H 1.088123 2.156758 3.414019 3.898839 3.408061 9 H 2.155457 1.088936 2.165997 3.427062 3.896074 10 C 3.792687 2.543174 1.488546 2.453349 3.749265 11 C 4.259377 3.758227 2.469245 1.471093 2.513551 12 H 3.415487 3.895656 3.420582 2.165780 1.088573 13 H 2.162304 3.406109 3.888159 3.415027 2.152620 14 H 4.905538 4.189956 2.803649 2.178654 3.375146 15 O 4.503562 3.466452 2.425891 2.867559 4.088731 16 O 4.824255 4.532094 3.728087 3.192214 3.633581 17 H 4.090046 2.724620 2.194869 3.418482 4.594981 18 H 4.848342 4.598591 3.424209 2.171066 2.685736 19 S 4.851257 4.199679 3.079644 2.723824 3.685315 6 7 8 9 10 6 C 0.000000 7 H 4.905903 0.000000 8 H 2.162479 5.509452 0.000000 9 H 3.412367 3.635193 2.489070 0.000000 10 C 4.260503 1.103245 4.680698 2.784333 0.000000 11 C 3.767754 2.729097 5.343467 4.623964 2.742328 12 H 2.154495 4.930546 4.307110 4.984452 4.607519 13 H 1.089733 5.986200 2.481326 4.306816 5.345437 14 H 4.575831 2.210764 5.984566 4.918514 2.662106 15 O 4.752895 2.077262 5.400379 3.792391 1.502254 16 O 4.421343 4.414135 5.694045 5.247577 3.849783 17 H 4.853052 1.809874 4.793922 2.517352 1.101438 18 H 4.060818 3.769420 5.914465 5.548008 3.834443 19 S 4.631646 3.137484 5.824707 4.835935 2.783581 11 12 13 14 15 11 C 0.000000 12 H 2.742550 0.000000 13 H 4.648620 2.483632 0.000000 14 H 1.095428 3.640969 5.507045 0.000000 15 O 2.649506 4.766477 5.766102 2.782368 0.000000 16 O 2.794209 3.805555 5.084153 3.643139 2.757361 17 H 3.833441 5.535781 5.919163 3.731943 2.043762 18 H 1.092813 2.457790 4.756268 1.770997 3.620885 19 S 1.991748 4.021091 5.501122 2.513498 1.633881 16 17 18 19 16 O 0.000000 17 H 4.562328 0.000000 18 H 3.013844 4.923568 0.000000 19 S 1.447981 3.589627 2.576481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536276 0.8489057 0.7082550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1455142400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599058721027E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=6.19D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-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=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517203 -0.000142373 0.002718327 2 6 0.002108757 0.000821487 0.002548426 3 6 0.003939807 -0.003957468 -0.007440843 4 6 0.002580438 -0.003904267 -0.006995188 5 6 0.000181311 0.000138744 0.001954983 6 6 -0.002051575 0.001547423 0.001225839 7 1 -0.000936605 0.000467073 -0.000384450 8 1 0.000034332 0.000240113 0.000181626 9 1 0.000108324 0.000066612 0.000261278 10 6 0.013660620 -0.007541259 -0.011709243 11 6 0.013181594 -0.001481325 -0.018147572 12 1 -0.000211559 -0.000020690 0.000172034 13 1 -0.000068588 0.000045562 0.000133816 14 1 -0.000126761 -0.000695335 -0.000296566 15 8 -0.015523049 0.014561042 0.005534852 16 8 -0.006364536 0.005901383 0.002379134 17 1 0.000368343 -0.000371106 -0.000828704 18 1 0.000853501 -0.000300577 -0.001458386 19 16 -0.011217149 -0.005375040 0.030150636 ------------------------------------------------------------------- Cartesian Forces: Max 0.030150636 RMS 0.006893853 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 = 0.000005827 at pt 33 Maximum DWI gradient std dev = 0.004462281 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.72150 # 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 -2.823697 0.143918 -0.727454 2 6 0 -1.944213 1.188455 -0.449314 3 6 0 -0.792781 0.948711 0.319643 4 6 0 -0.542461 -0.338765 0.838786 5 6 0 -1.458959 -1.376770 0.583185 6 6 0 -2.576095 -1.139113 -0.212190 7 1 0 0.709761 2.124756 1.392913 8 1 0 -3.695016 0.313876 -1.356802 9 1 0 -2.125894 2.180290 -0.860291 10 6 0 0.358704 1.896531 0.370549 11 6 0 0.805945 -0.610750 1.372365 12 1 0 -1.263347 -2.375933 0.968225 13 1 0 -3.257512 -1.955521 -0.449921 14 1 0 1.138416 0.079581 2.157857 15 8 0 1.507994 1.285554 -0.323457 16 8 0 1.741076 -1.346499 -1.128206 17 1 0 0.208064 2.833919 -0.192035 18 1 0 0.950520 -1.630038 1.743955 19 16 0 1.973800 -0.286344 -0.167589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393525 0.000000 3 C 2.422545 1.405193 0.000000 4 C 2.808938 2.440596 1.410591 0.000000 5 C 2.427504 2.807472 2.433333 1.408103 0.000000 6 C 1.404626 2.423443 2.796796 2.425031 1.391796 7 H 4.572199 3.363635 2.189206 2.818520 4.197581 8 H 1.088191 2.157251 3.411224 3.896813 3.409074 9 H 2.156707 1.088874 2.164768 3.426334 3.896293 10 C 3.795384 2.544990 1.492270 2.455177 3.750148 11 C 4.260641 3.757528 2.469022 1.475425 2.517812 12 H 3.414626 3.895876 3.419847 2.164829 1.088507 13 H 2.161681 3.407248 3.886090 3.412649 2.153383 14 H 4.901785 4.186829 2.804272 2.177225 3.368517 15 O 4.497788 3.455864 2.412593 2.862444 4.088126 16 O 4.818620 4.524183 3.712773 3.177911 3.629049 17 H 4.088319 2.721404 2.194883 3.419328 4.594544 18 H 4.847628 4.597152 3.423114 2.171568 2.686469 19 S 4.849181 4.195858 3.068668 2.710555 3.679202 6 7 8 9 10 6 C 0.000000 7 H 4.901638 0.000000 8 H 2.161782 5.499298 0.000000 9 H 3.411913 3.622286 2.488406 0.000000 10 C 4.262366 1.104788 4.682006 2.787242 0.000000 11 C 3.772025 2.737274 5.344337 4.622806 2.736808 12 H 2.155553 4.932517 4.307417 4.984639 4.608928 13 H 1.089664 5.981970 2.482742 4.307423 5.346821 14 H 4.571644 2.225225 5.980784 4.917104 2.665281 15 O 4.750913 2.070595 5.392891 3.780726 1.475061 16 O 4.418151 4.412399 5.688602 5.240560 3.830726 17 H 4.851488 1.807394 4.789711 2.514191 1.103581 18 H 4.062576 3.778846 5.913924 5.546622 3.830558 19 S 4.629336 3.137892 5.823227 4.834419 2.768225 11 12 13 14 15 11 C 0.000000 12 H 2.749758 0.000000 13 H 4.651969 2.482857 0.000000 14 H 1.097311 3.635002 5.501485 0.000000 15 O 2.639064 4.770247 5.764600 2.783500 0.000000 16 O 2.769233 3.805431 5.081029 3.632507 2.762182 17 H 3.830216 5.536589 5.917387 3.738171 2.025963 18 H 1.094499 2.461569 4.756739 1.769016 3.617409 19 S 1.959742 4.016912 5.498409 2.497892 1.646855 16 17 18 19 16 O 0.000000 17 H 4.549994 0.000000 18 H 2.992437 4.922013 0.000000 19 S 1.449440 3.585312 2.550808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616487 0.8519776 0.7092207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4710110304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000040 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628651995191E-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=6.80D-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=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-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=3.09D-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 -0.000582505 0.000347519 0.002631703 2 6 0.001479792 0.000531946 0.001755758 3 6 0.003758625 -0.003538484 -0.006684135 4 6 0.003162569 -0.003707780 -0.006827718 5 6 -0.000022875 -0.000344571 0.001385539 6 6 -0.001786519 0.001219797 0.001700693 7 1 -0.000668110 0.000363601 -0.000366058 8 1 -0.000031126 0.000212710 0.000242330 9 1 0.000054850 0.000078000 0.000273353 10 6 0.006211606 -0.003121616 -0.007667648 11 6 0.009885481 -0.002227885 -0.014499156 12 1 -0.000221809 -0.000029836 0.000200728 13 1 -0.000143137 0.000084480 0.000205710 14 1 -0.000044304 -0.000688678 -0.000304284 15 8 -0.007417529 0.009244659 0.001187937 16 8 -0.006388090 0.006317483 0.002240853 17 1 0.000029519 -0.000162557 -0.000617948 18 1 0.000689253 -0.000371166 -0.001270021 19 16 -0.007965690 -0.004207622 0.026412366 ------------------------------------------------------------------- Cartesian Forces: Max 0.026412366 RMS 0.005289758 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 = 0.000003848 at pt 33 Maximum DWI gradient std dev = 0.004966664 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 3.98619 # 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 -2.824649 0.144588 -0.723843 2 6 0 -1.942565 1.188982 -0.447413 3 6 0 -0.787845 0.944045 0.310921 4 6 0 -0.537950 -0.343725 0.829394 5 6 0 -1.459061 -1.377538 0.584672 6 6 0 -2.578495 -1.137584 -0.209528 7 1 0 0.700817 2.130485 1.387884 8 1 0 -3.696238 0.317128 -1.352225 9 1 0 -2.125461 2.181618 -0.855809 10 6 0 0.363949 1.894298 0.361666 11 6 0 0.817450 -0.614438 1.354934 12 1 0 -1.266988 -2.376558 0.971652 13 1 0 -3.260600 -1.953804 -0.445747 14 1 0 1.137904 0.068656 2.154214 15 8 0 1.503293 1.293172 -0.323716 16 8 0 1.734356 -1.339738 -1.126041 17 1 0 0.206781 2.832228 -0.200971 18 1 0 0.960052 -1.636593 1.724776 19 16 0 1.970636 -0.288192 -0.154858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394720 0.000000 3 C 2.420421 1.403012 0.000000 4 C 2.807131 2.439748 1.410537 0.000000 5 C 2.427738 2.808203 2.432123 1.406095 0.000000 6 C 1.403238 2.423615 2.794723 2.423509 1.393365 7 H 4.564218 3.352941 2.187145 2.822795 4.197195 8 H 1.088257 2.157356 3.408494 3.894993 3.410048 9 H 2.157723 1.088835 2.163806 3.425997 3.897007 10 C 3.795651 2.544029 1.494049 2.457832 3.752067 11 C 4.261727 3.757455 2.468969 1.478712 2.521533 12 H 3.414262 3.896566 3.419437 2.164288 1.088432 13 H 2.161166 3.407979 3.883889 3.410448 2.153924 14 H 4.898041 4.184840 2.805806 2.175705 3.361423 15 O 4.495601 3.449651 2.402908 2.859330 4.090648 16 O 4.811394 4.513835 3.693511 3.158978 3.622966 17 H 4.084895 2.716740 2.194663 3.420958 4.595040 18 H 4.846886 4.596463 3.422547 2.171918 2.686830 19 S 4.848278 4.192943 3.056890 2.695336 3.673745 6 7 8 9 10 6 C 0.000000 7 H 4.897540 0.000000 8 H 2.161318 5.489131 0.000000 9 H 3.411748 3.608964 2.487989 0.000000 10 C 4.263396 1.105617 4.680812 2.786029 0.000000 11 C 3.775403 2.747597 5.345083 4.622341 2.736056 12 H 2.156454 4.935477 4.307854 4.985333 4.612184 13 H 1.089624 5.977996 2.483670 4.307947 5.347631 14 H 4.566609 2.242642 5.977105 4.916746 2.673051 15 O 4.752116 2.067519 5.389398 3.773633 1.459180 16 O 4.413791 4.408000 5.682228 5.231745 3.814482 17 H 4.849458 1.805817 4.783792 2.508277 1.104977 18 H 4.063479 3.790985 5.913206 5.546038 3.831527 19 S 4.628072 3.137274 5.823535 4.834180 2.758895 11 12 13 14 15 11 C 0.000000 12 H 2.756239 0.000000 13 H 4.654766 2.482383 0.000000 14 H 1.099162 3.627813 5.495177 0.000000 15 O 2.631962 4.776961 5.766491 2.788026 0.000000 16 O 2.742628 3.805703 5.078332 3.619310 2.762124 17 H 3.830569 5.538816 5.915128 3.748495 2.016111 18 H 1.096321 2.464640 4.756647 1.767462 3.615931 19 S 1.927627 4.014038 5.497699 2.480443 1.657599 16 17 18 19 16 O 0.000000 17 H 4.538120 0.000000 18 H 2.968978 4.924051 0.000000 19 S 1.450783 3.584736 2.524379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697846 0.8548645 0.7099202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7595882055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000059 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650737848449E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.04D-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=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.72D-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=5.86D-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 -0.000771808 0.000577138 0.002475106 2 6 0.000904429 0.000223970 0.001002874 3 6 0.003231904 -0.003034525 -0.005714154 4 6 0.003162693 -0.003341557 -0.006418276 5 6 -0.000103534 -0.000698401 0.000746826 6 6 -0.001629072 0.000944770 0.002040254 7 1 -0.000448988 0.000295384 -0.000326263 8 1 -0.000106509 0.000174434 0.000298402 9 1 0.000005345 0.000072342 0.000258775 10 6 0.001835434 -0.000436351 -0.005140250 11 6 0.006404710 -0.002874943 -0.010081897 12 1 -0.000206794 -0.000034085 0.000197469 13 1 -0.000216387 0.000115450 0.000286043 14 1 -0.000059757 -0.000675359 -0.000194337 15 8 -0.002090053 0.005537717 -0.001289528 16 8 -0.006239692 0.006427477 0.001845243 17 1 -0.000147500 -0.000049910 -0.000472598 18 1 0.000451048 -0.000425223 -0.001001137 19 16 -0.003975468 -0.002798329 0.021487448 ------------------------------------------------------------------- Cartesian Forces: Max 0.021487448 RMS 0.004021701 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 = 0.000002007 at pt 33 Maximum DWI gradient std dev = 0.004003520 at pt 35 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.25069 # 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 -2.826355 0.145650 -0.719398 2 6 0 -1.941315 1.189142 -0.446154 3 6 0 -0.782431 0.938902 0.301232 4 6 0 -0.532526 -0.349445 0.818153 5 6 0 -1.459286 -1.379055 0.585449 6 6 0 -2.581534 -1.136041 -0.205590 7 1 0 0.692894 2.136622 1.381525 8 1 0 -3.699443 0.320563 -1.345137 9 1 0 -2.125789 2.183052 -0.850653 10 6 0 0.365645 1.894471 0.353263 11 6 0 0.826468 -0.620214 1.340182 12 1 0 -1.271173 -2.377511 0.975588 13 1 0 -3.266121 -1.951087 -0.438624 14 1 0 1.135944 0.054749 2.152663 15 8 0 1.502433 1.299248 -0.326126 16 8 0 1.725884 -1.330878 -1.123896 17 1 0 0.203051 2.831545 -0.210634 18 1 0 0.967109 -1.645989 1.705833 19 16 0 1.969235 -0.289600 -0.141674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395289 0.000000 3 C 2.418379 1.401505 0.000000 4 C 2.805500 2.439345 1.410495 0.000000 5 C 2.428215 2.809304 2.431426 1.404682 0.000000 6 C 1.402379 2.423680 2.792673 2.421820 1.394360 7 H 4.556639 3.343230 2.185898 2.828351 4.198285 8 H 1.088314 2.157224 3.406146 3.893340 3.410890 9 H 2.158478 1.088810 2.163183 3.425922 3.898105 10 C 3.794448 2.541382 1.494623 2.461299 3.755031 11 C 4.262808 3.758376 2.469578 1.480776 2.523912 12 H 3.414368 3.897621 3.419388 2.164125 1.088351 13 H 2.160679 3.408255 3.881769 3.408414 2.154205 14 H 4.894570 4.184522 2.808859 2.174416 3.353681 15 O 4.497094 3.447598 2.396671 2.858080 4.095858 16 O 4.802773 4.500909 3.670767 3.136109 3.615175 17 H 4.080462 2.711322 2.194375 3.423182 4.596332 18 H 4.845832 4.596515 3.422785 2.172075 2.685872 19 S 4.849834 4.191872 3.045825 2.680235 3.670202 6 7 8 9 10 6 C 0.000000 7 H 4.893989 0.000000 8 H 2.161015 5.479542 0.000000 9 H 3.411772 3.595796 2.487924 0.000000 10 C 4.264057 1.105917 4.678321 2.782074 0.000000 11 C 3.777561 2.760379 5.346015 4.623190 2.740439 12 H 2.157191 4.939609 4.308348 4.986407 4.616957 13 H 1.089617 5.974621 2.483934 4.308274 5.348376 14 H 4.560590 2.263878 5.973796 4.918179 2.686220 15 O 4.756464 2.067032 5.390336 3.770973 1.451946 16 O 4.408526 4.400881 5.675419 5.220896 3.799358 17 H 4.847234 1.804947 4.777195 2.500733 1.105678 18 H 4.062814 3.806378 5.912060 5.546458 3.837456 19 S 4.629260 3.136197 5.827052 4.835895 2.754384 11 12 13 14 15 11 C 0.000000 12 H 2.760638 0.000000 13 H 4.656679 2.482267 0.000000 14 H 1.100670 3.618785 5.487834 0.000000 15 O 2.630180 4.786011 5.772039 2.797764 0.000000 16 O 2.717660 3.805998 5.076846 3.606082 2.757522 17 H 3.835143 5.542086 5.912758 3.763783 2.012378 18 H 1.098042 2.465419 4.755209 1.766543 3.617990 19 S 1.900295 4.013464 5.500698 2.465143 1.666242 16 17 18 19 16 O 0.000000 17 H 4.525354 0.000000 18 H 2.946591 4.930004 0.000000 19 S 1.451978 3.586879 2.501466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775652 0.8571727 0.7102378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9861496021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000218 -0.000119 -0.000149 Rot= 1.000000 -0.000040 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667485009683E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.84D-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=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-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=4.62D-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 -0.001048100 0.000569626 0.002308211 2 6 0.000496090 -0.000048693 0.000422483 3 6 0.002606364 -0.002490480 -0.004780724 4 6 0.002626741 -0.002852900 -0.005640108 5 6 -0.000127289 -0.000874200 0.000131429 6 6 -0.001640767 0.000709471 0.002173935 7 1 -0.000302750 0.000244738 -0.000301986 8 1 -0.000171614 0.000138416 0.000338320 9 1 -0.000024102 0.000047685 0.000208864 10 6 0.000360637 0.000373980 -0.004047398 11 6 0.003410357 -0.003195716 -0.005865119 12 1 -0.000168027 -0.000037687 0.000148809 13 1 -0.000270303 0.000128503 0.000349723 14 1 -0.000146859 -0.000644731 -0.000031377 15 8 0.000429829 0.003437114 -0.001915147 16 8 -0.005840230 0.006290719 0.001276622 17 1 -0.000167595 -0.000030375 -0.000411835 18 1 0.000209901 -0.000433328 -0.000718555 19 16 -0.000232283 -0.001332141 0.016353854 ------------------------------------------------------------------- Cartesian Forces: Max 0.016353854 RMS 0.003060350 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 = 0.000001027 at pt 33 Maximum DWI gradient std dev = 0.003717336 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 4.51536 # 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 -2.829221 0.146847 -0.714057 2 6 0 -1.940469 1.188761 -0.445693 3 6 0 -0.776904 0.933524 0.290841 4 6 0 -0.527159 -0.355552 0.806005 5 6 0 -1.459662 -1.381230 0.585127 6 6 0 -2.585623 -1.134586 -0.200466 7 1 0 0.685851 2.143023 1.373628 8 1 0 -3.705126 0.324125 -1.335260 9 1 0 -2.126670 2.184066 -0.845889 10 6 0 0.366174 1.895268 0.344224 11 6 0 0.831974 -0.627809 1.330037 12 1 0 -1.275263 -2.378925 0.978743 13 1 0 -3.274390 -1.947600 -0.428280 14 1 0 1.130919 0.038293 2.154945 15 8 0 1.504367 1.304135 -0.329355 16 8 0 1.715995 -1.319910 -1.122213 17 1 0 0.198972 2.830488 -0.222134 18 1 0 0.970282 -1.657734 1.689007 19 16 0 1.970300 -0.290195 -0.129037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395522 0.000000 3 C 2.416751 1.400540 0.000000 4 C 2.804012 2.439077 1.410491 0.000000 5 C 2.428701 2.810447 2.431223 1.403696 0.000000 6 C 1.401851 2.423695 2.791043 2.420155 1.394911 7 H 4.549602 3.334383 2.185170 2.834867 4.200633 8 H 1.088361 2.157067 3.404417 3.891844 3.411485 9 H 2.158985 1.088788 2.162840 3.425908 3.899235 10 C 3.793083 2.538449 1.494800 2.465254 3.758610 11 C 4.264125 3.760264 2.471068 1.481883 2.524704 12 H 3.414658 3.898705 3.419633 2.164148 1.088271 13 H 2.160220 3.408285 3.880135 3.406663 2.154300 14 H 4.891387 4.185728 2.813559 2.173471 3.345218 15 O 4.501921 3.448731 2.392947 2.858444 4.102795 16 O 4.793428 4.485625 3.645440 3.111230 3.606045 17 H 4.076011 2.706004 2.194071 3.425666 4.597967 18 H 4.844321 4.596950 3.423762 2.172027 2.683213 19 S 4.854756 4.193054 3.036597 2.667561 3.669473 6 7 8 9 10 6 C 0.000000 7 H 4.891118 0.000000 8 H 2.160759 5.470571 0.000000 9 H 3.411841 3.583046 2.488049 0.000000 10 C 4.264950 1.106006 4.675964 2.777417 0.000000 11 C 3.778786 2.775024 5.347454 4.625458 2.748584 12 H 2.157767 4.944686 4.308750 4.987491 4.622300 13 H 1.089629 5.971899 2.483723 4.308401 5.349589 14 H 4.553712 2.288761 5.970809 4.921507 2.704053 15 O 4.763611 2.067330 5.395469 3.771673 1.448665 16 O 4.403166 4.391164 5.668932 5.207713 3.782832 17 H 4.845229 1.804471 4.771047 2.493099 1.106053 18 H 4.060572 3.824411 5.910448 5.547633 3.846714 19 S 4.634062 3.135022 5.834623 4.839526 2.751989 11 12 13 14 15 11 C 0.000000 12 H 2.762293 0.000000 13 H 4.657870 2.482392 0.000000 14 H 1.101605 3.607784 5.479377 0.000000 15 O 2.634028 4.796081 5.781011 2.813106 0.000000 16 O 2.697040 3.805674 5.077350 3.595385 2.749367 17 H 3.843142 5.545580 5.910741 3.783567 2.011294 18 H 1.099425 2.463140 4.752280 1.766185 3.623769 19 S 1.881135 4.015427 5.508477 2.455410 1.673054 16 17 18 19 16 O 0.000000 17 H 4.509689 0.000000 18 H 2.927997 4.938776 0.000000 19 S 1.453059 3.589558 2.485053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849740 0.8585792 0.7101306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1460276567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000346 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680561110146E-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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-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=2.06D-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=8.56D-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=4.35D-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=2.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-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 -0.001328698 0.000467100 0.002179446 2 6 0.000255474 -0.000277934 0.000018357 3 6 0.002040304 -0.002035035 -0.004012596 4 6 0.001877175 -0.002336257 -0.004581120 5 6 -0.000186780 -0.000897889 -0.000356745 6 6 -0.001764757 0.000502044 0.002125819 7 1 -0.000217341 0.000197170 -0.000287327 8 1 -0.000212943 0.000115436 0.000359162 9 1 -0.000027703 0.000013822 0.000134054 10 6 0.000181903 0.000241307 -0.003576926 11 6 0.001404096 -0.003061016 -0.002843496 12 1 -0.000120101 -0.000045466 0.000069590 13 1 -0.000293945 0.000125411 0.000374937 14 1 -0.000228845 -0.000583374 0.000087145 15 8 0.001561949 0.002155580 -0.001619633 16 8 -0.005171847 0.006038521 0.000705142 17 1 -0.000114279 -0.000058478 -0.000396080 18 1 0.000042818 -0.000385608 -0.000491623 19 16 0.002303522 -0.000175335 0.012111896 ------------------------------------------------------------------- Cartesian Forces: Max 0.012111896 RMS 0.002404218 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 = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003719189 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26471 NET REACTION COORDINATE UP TO THIS POINT = 4.78007 # 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 -2.833445 0.148011 -0.707866 2 6 0 -1.939955 1.187715 -0.446098 3 6 0 -0.771634 0.928084 0.280151 4 6 0 -0.522698 -0.361597 0.794310 5 6 0 -1.460342 -1.383807 0.583632 6 6 0 -2.590976 -1.133338 -0.194526 7 1 0 0.679426 2.149246 1.364466 8 1 0 -3.713207 0.327898 -1.322903 9 1 0 -2.127524 2.184158 -0.842762 10 6 0 0.366834 1.895446 0.334301 11 6 0 0.834311 -0.636104 1.324288 12 1 0 -1.278704 -2.380923 0.979822 13 1 0 -3.284949 -1.943803 -0.415569 14 1 0 1.122950 0.021016 2.160496 15 8 0 1.508522 1.307813 -0.332277 16 8 0 1.705616 -1.307182 -1.121325 17 1 0 0.196017 2.828072 -0.235793 18 1 0 0.970130 -1.670191 1.675098 19 16 0 1.973568 -0.289951 -0.117516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.415732 1.399936 0.000000 4 C 2.802818 2.438770 1.410534 0.000000 5 C 2.428961 2.811245 2.431309 1.403023 0.000000 6 C 1.401487 2.423717 2.790123 2.418916 1.395205 7 H 4.543101 3.326235 2.184616 2.841568 4.203661 8 H 1.088397 2.156964 3.403360 3.890673 3.411775 9 H 2.159262 1.088771 2.162658 3.425834 3.900013 10 C 3.792285 2.535977 1.494934 2.469234 3.762212 11 C 4.265786 3.762598 2.473048 1.482466 2.524493 12 H 3.414824 3.899446 3.419969 2.164171 1.088209 13 H 2.159857 3.408276 3.879242 3.405468 2.154341 14 H 4.888424 4.187709 2.819205 2.172789 3.336679 15 O 4.509865 3.452445 2.391312 2.860417 4.110701 16 O 4.784518 4.468851 3.619022 3.086936 3.596671 17 H 4.072250 2.701366 2.193741 3.428069 4.599447 18 H 4.842682 4.597358 3.425004 2.171807 2.679647 19 S 4.862891 4.196085 3.029502 2.658553 3.671494 6 7 8 9 10 6 C 0.000000 7 H 4.888900 0.000000 8 H 2.160520 5.462095 0.000000 9 H 3.411858 3.571000 2.488097 0.000000 10 C 4.266360 1.106060 4.674426 2.773202 0.000000 11 C 3.779766 2.789942 5.349471 4.628439 2.758143 12 H 2.158151 4.950218 4.308950 4.988213 4.627291 13 H 1.089638 5.969743 2.483402 4.308386 5.351416 14 H 4.546637 2.315111 5.967969 4.925882 2.724002 15 O 4.773267 2.067449 5.404445 3.774838 1.446751 16 O 4.398850 4.379397 5.663723 5.192303 3.764042 17 H 4.843739 1.804250 4.765995 2.486338 1.106335 18 H 4.057731 3.843059 5.908808 5.548971 3.856873 19 S 4.642445 3.133808 5.845862 4.844187 2.749853 11 12 13 14 15 11 C 0.000000 12 H 2.761863 0.000000 13 H 4.658914 2.482580 0.000000 14 H 1.101981 3.596004 5.470484 0.000000 15 O 2.641511 4.805934 5.792867 2.831683 0.000000 16 O 2.681519 3.804458 5.080267 3.588030 2.738547 17 H 3.852505 5.548527 5.909335 3.805387 2.010763 18 H 1.100387 2.458822 4.748836 1.766111 3.631519 19 S 1.869900 4.019153 5.520513 2.451447 1.677868 16 17 18 19 16 O 0.000000 17 H 4.490366 0.000000 18 H 2.914223 4.948245 0.000000 19 S 1.454026 3.591065 2.474957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923371 0.8589630 0.7096267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2491198346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691277275654E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=9.91D-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=5.79D-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=4.18D-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=6.34D-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 -0.001546401 0.000375410 0.002083735 2 6 0.000122437 -0.000458454 -0.000258313 3 6 0.001581498 -0.001719052 -0.003409446 4 6 0.001219670 -0.001891774 -0.003537949 5 6 -0.000289617 -0.000837586 -0.000643414 6 6 -0.001878349 0.000345211 0.001984173 7 1 -0.000171777 0.000155536 -0.000271775 8 1 -0.000231406 0.000104157 0.000364542 9 1 -0.000014933 -0.000016506 0.000056575 10 6 0.000277892 -0.000089296 -0.003256877 11 6 0.000371698 -0.002592806 -0.001247842 12 1 -0.000081110 -0.000055949 -0.000005443 13 1 -0.000290464 0.000113741 0.000364038 14 1 -0.000257753 -0.000489067 0.000126545 15 8 0.002173016 0.001303310 -0.001055310 16 8 -0.004327036 0.005727935 0.000236434 17 1 -0.000055923 -0.000093369 -0.000385790 18 1 -0.000031887 -0.000307366 -0.000339166 19 16 0.003430446 0.000425924 0.009195282 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195282 RMS 0.001993896 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003870802 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 5.04517 # 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 -2.838960 0.149120 -0.700941 2 6 0 -1.939689 1.186006 -0.447336 3 6 0 -0.766833 0.922620 0.269456 4 6 0 -0.519402 -0.367353 0.783788 5 6 0 -1.461462 -1.386550 0.581281 6 6 0 -2.597482 -1.132303 -0.188098 7 1 0 0.673197 2.155099 1.354507 8 1 0 -3.723248 0.331967 -1.308615 9 1 0 -2.127876 2.183153 -0.841921 10 6 0 0.367892 1.894652 0.323731 11 6 0 0.834655 -0.643978 1.321231 12 1 0 -1.281457 -2.383492 0.978555 13 1 0 -3.296961 -1.940035 -0.401630 14 1 0 1.113385 0.004851 2.167287 15 8 0 1.514549 1.310384 -0.334205 16 8 0 1.695713 -1.293201 -1.121367 17 1 0 0.194501 2.824099 -0.251249 18 1 0 0.968289 -1.681758 1.663876 19 16 0 1.978170 -0.289221 -0.107053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395757 0.000000 3 C 2.415302 1.399555 0.000000 4 C 2.802055 2.438402 1.410599 0.000000 5 C 2.428966 2.811548 2.431463 1.402587 0.000000 6 C 1.401201 2.423728 2.789864 2.418290 1.395395 7 H 4.536967 3.318577 2.184039 2.847942 4.206890 8 H 1.088423 2.156912 3.402876 3.889964 3.411844 9 H 2.159353 1.088767 2.162530 3.425667 3.900306 10 C 3.792194 2.534098 1.495123 2.472975 3.765522 11 C 4.267743 3.764792 2.474919 1.482848 2.524103 12 H 3.414769 3.899712 3.420240 2.164135 1.088174 13 H 2.159611 3.408286 3.879008 3.404905 2.154418 14 H 4.885548 4.189587 2.824762 2.172234 3.328851 15 O 4.520627 3.458327 2.391542 2.863855 4.119249 16 O 4.777060 4.451621 3.592824 3.064888 3.588242 17 H 4.069352 2.697510 2.193381 3.430208 4.600531 18 H 4.841448 4.597567 3.426054 2.171507 2.676350 19 S 4.873355 4.200203 3.024130 2.652841 3.675460 6 7 8 9 10 6 C 0.000000 7 H 4.887125 0.000000 8 H 2.160322 5.453875 0.000000 9 H 3.411783 3.559648 2.487952 0.000000 10 C 4.268240 1.106139 4.673753 2.769627 0.000000 11 C 3.781019 2.803927 5.351919 4.631251 2.767221 12 H 2.158350 4.955888 4.308968 4.988467 4.631594 13 H 1.089632 5.967939 2.483210 4.308282 5.353702 14 H 4.539988 2.340500 5.965058 4.930122 2.743320 15 O 4.785067 2.067163 5.416760 3.779783 1.445361 16 O 4.396408 4.366493 5.660509 5.175225 3.743504 17 H 4.842755 1.804208 4.762090 2.480552 1.106589 18 H 4.055420 3.860603 5.907733 5.550026 3.866157 19 S 4.653380 3.132700 5.859675 4.848945 2.747338 11 12 13 14 15 11 C 0.000000 12 H 2.760665 0.000000 13 H 4.660287 2.482705 0.000000 14 H 1.102034 3.585043 5.461966 0.000000 15 O 2.649954 4.815154 5.806927 2.850055 0.000000 16 O 2.670056 3.802887 5.085589 3.583195 2.726004 17 H 3.861353 5.550665 5.908460 3.826464 2.010160 18 H 1.101023 2.454273 4.746092 1.766104 3.639181 19 S 1.863726 4.023641 5.535248 2.450909 1.680856 16 17 18 19 16 O 0.000000 17 H 4.467987 0.000000 18 H 2.904772 4.956733 0.000000 19 S 1.454851 3.590965 2.468848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8000100 0.8584555 0.7087998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3132663137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000478 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700447773410E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=9.52D-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=2.06D-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=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-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 -0.001667013 0.000317756 0.001992833 2 6 0.000041612 -0.000576526 -0.000442629 3 6 0.001227403 -0.001498208 -0.002943274 4 6 0.000750465 -0.001552466 -0.002726424 5 6 -0.000390868 -0.000748364 -0.000738809 6 6 -0.001910144 0.000249247 0.001830098 7 1 -0.000151186 0.000126124 -0.000254702 8 1 -0.000233538 0.000097477 0.000359202 9 1 0.000000111 -0.000038170 -0.000006144 10 6 0.000343541 -0.000335199 -0.002964552 11 6 -0.000068955 -0.002034911 -0.000582006 12 1 -0.000057946 -0.000062051 -0.000053328 13 1 -0.000272180 0.000099726 0.000336486 14 1 -0.000245440 -0.000381409 0.000115757 15 8 0.002501448 0.000782037 -0.000466572 16 8 -0.003436572 0.005351561 -0.000130826 17 1 -0.000015811 -0.000118189 -0.000369558 18 1 -0.000050617 -0.000230732 -0.000237682 19 16 0.003635689 0.000552296 0.007282130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282130 RMS 0.001712274 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004240467 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.31064 # 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 -2.845545 0.150202 -0.693398 2 6 0 -1.939628 1.183745 -0.449313 3 6 0 -0.762537 0.917128 0.258798 4 6 0 -0.517124 -0.372806 0.774374 5 6 0 -1.463063 -1.389321 0.578512 6 6 0 -2.604884 -1.131402 -0.181299 7 1 0 0.666644 2.160783 1.344083 8 1 0 -3.734774 0.336317 -1.292842 9 1 0 -2.127646 2.181163 -0.843329 10 6 0 0.369205 1.893046 0.312749 11 6 0 0.833944 -0.650913 1.319392 12 1 0 -1.283823 -2.386465 0.975591 13 1 0 -3.309806 -1.936391 -0.387058 14 1 0 1.103311 -0.009109 2.173727 15 8 0 1.522090 1.312175 -0.334764 16 8 0 1.686923 -1.278415 -1.122379 17 1 0 0.194125 2.818796 -0.268112 18 1 0 0.965898 -1.691687 1.654930 19 16 0 1.983377 -0.288411 -0.097402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395877 0.000000 3 C 2.415320 1.399303 0.000000 4 C 2.801684 2.437986 1.410665 0.000000 5 C 2.428815 2.811443 2.431597 1.402307 0.000000 6 C 1.400954 2.423696 2.790054 2.418165 1.395561 7 H 4.530920 3.311122 2.183365 2.853935 4.210106 8 H 1.088440 2.156901 3.402810 3.889667 3.411813 9 H 2.159319 1.088780 2.162403 3.425419 3.900213 10 C 3.792684 2.532698 1.495382 2.476441 3.768523 11 C 4.269864 3.766562 2.476361 1.483163 2.523963 12 H 3.414554 3.899593 3.420418 2.164056 1.088161 13 H 2.159456 3.408300 3.879211 3.404819 2.154547 14 H 4.882545 4.190790 2.829533 2.171698 3.322043 15 O 4.533766 3.465994 2.393303 2.868404 4.128353 16 O 4.771607 4.434763 3.567620 3.045590 3.581584 17 H 4.067168 2.694277 2.192983 3.432050 4.601227 18 H 4.840898 4.597612 3.426747 2.171217 2.673940 19 S 4.885292 4.204885 3.019975 2.649457 3.680599 6 7 8 9 10 6 C 0.000000 7 H 4.885506 0.000000 8 H 2.160180 5.445597 0.000000 9 H 3.411616 3.548696 2.487645 0.000000 10 C 4.270430 1.106256 4.673753 2.766549 0.000000 11 C 3.782655 2.816777 5.354584 4.633468 2.775074 12 H 2.158421 4.961609 4.308885 4.988359 4.635307 13 H 1.089614 5.966225 2.483192 4.308124 5.356252 14 H 4.533916 2.363772 5.961836 4.933457 2.760497 15 O 4.798597 2.066506 5.431836 3.786074 1.444240 16 O 4.396231 4.353445 5.659613 5.157275 3.722114 17 H 4.842112 1.804280 4.759099 2.475495 1.106827 18 H 4.054151 3.876558 5.907494 5.550701 3.873991 19 S 4.665813 3.132126 5.875084 4.853423 2.744546 11 12 13 14 15 11 C 0.000000 12 H 2.759579 0.000000 13 H 4.662090 2.482738 0.000000 14 H 1.101979 3.575717 5.454139 0.000000 15 O 2.657723 4.823911 5.822640 2.865954 0.000000 16 O 2.661499 3.801918 5.093224 3.579952 2.712686 17 H 3.868903 5.552104 5.907917 3.845289 2.009437 18 H 1.101458 2.450604 4.744601 1.766097 3.645740 19 S 1.860083 4.028366 5.551353 2.451643 1.682558 16 17 18 19 16 O 0.000000 17 H 4.443574 0.000000 18 H 2.898985 4.963686 0.000000 19 S 1.455531 3.589609 2.464775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080827 0.8572594 0.7077111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3512026793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 -0.000075 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708471170971E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=9.10D-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=9.48D-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=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001688689 0.000281190 0.001887857 2 6 -0.000019396 -0.000631257 -0.000556976 3 6 0.000958715 -0.001323022 -0.002589122 4 6 0.000443093 -0.001296325 -0.002168245 5 6 -0.000465424 -0.000651988 -0.000704572 6 6 -0.001862621 0.000198473 0.001699901 7 1 -0.000145654 0.000108899 -0.000238218 8 1 -0.000224246 0.000090703 0.000346012 9 1 0.000009448 -0.000051586 -0.000048360 10 6 0.000342466 -0.000455374 -0.002684941 11 6 -0.000242275 -0.001544630 -0.000343202 12 1 -0.000047382 -0.000060763 -0.000072302 13 1 -0.000248828 0.000087365 0.000307832 14 1 -0.000217964 -0.000282522 0.000087863 15 8 0.002622154 0.000499863 0.000077604 16 8 -0.002590208 0.004911077 -0.000418786 17 1 0.000007622 -0.000131830 -0.000348920 18 1 -0.000049561 -0.000169296 -0.000165567 19 16 0.003418752 0.000421023 0.005932142 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932142 RMS 0.001491256 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004571485 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 5.57628 # 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 -2.852926 0.151272 -0.685366 2 6 0 -1.939783 1.181083 -0.451924 3 6 0 -0.758707 0.911630 0.248087 4 6 0 -0.515624 -0.377984 0.765722 5 6 0 -1.465127 -1.392029 0.575709 6 6 0 -2.612935 -1.130548 -0.174106 7 1 0 0.659298 2.166638 1.333375 8 1 0 -3.747340 0.340845 -1.275965 9 1 0 -2.127037 2.178408 -0.846609 10 6 0 0.370550 1.890927 0.301509 11 6 0 0.832660 -0.656863 1.317966 12 1 0 -1.286134 -2.389587 0.971846 13 1 0 -3.323151 -1.932834 -0.371954 14 1 0 1.093242 -0.020602 2.179080 15 8 0 1.530791 1.313519 -0.333721 16 8 0 1.679614 -1.263206 -1.124362 17 1 0 0.194529 2.812468 -0.286149 18 1 0 0.963373 -1.699904 1.647921 19 16 0 1.988768 -0.287796 -0.088421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.415622 1.399128 0.000000 4 C 2.801561 2.437535 1.410723 0.000000 5 C 2.428594 2.811090 2.431709 1.402122 0.000000 6 C 1.400730 2.423624 2.790502 2.418334 1.395728 7 H 4.524680 3.303609 2.182575 2.859681 4.213235 8 H 1.088449 2.156920 3.403007 3.889626 3.411751 9 H 2.159211 1.088806 2.162270 3.425113 3.899888 10 C 3.793563 2.531636 1.495693 2.479669 3.771299 11 C 4.271997 3.767889 2.477349 1.483447 2.524131 12 H 3.414257 3.899238 3.420533 2.163959 1.088157 13 H 2.159360 3.408310 3.879665 3.405007 2.154713 14 H 4.879224 4.191117 2.833285 2.171118 3.316152 15 O 4.548785 3.475110 2.396208 2.873634 4.137944 16 O 4.768374 4.418909 3.543859 3.029044 3.577182 17 H 4.065504 2.691503 2.192545 3.433619 4.601636 18 H 4.840993 4.597580 3.427128 2.170986 2.672459 19 S 4.898074 4.209899 3.016700 2.647580 3.686434 6 7 8 9 10 6 C 0.000000 7 H 4.883794 0.000000 8 H 2.160085 5.436969 0.000000 9 H 3.411385 3.537814 2.487240 0.000000 10 C 4.272787 1.106408 4.674205 2.763831 0.000000 11 C 3.784545 2.828860 5.357265 4.635078 2.781720 12 H 2.158422 4.967354 4.308764 4.988033 4.638616 13 H 1.089593 5.964370 2.483302 4.307933 5.358930 14 H 4.528268 2.384857 5.958121 4.935649 2.775157 15 O 4.813461 2.065556 5.449090 3.793519 1.443286 16 O 4.398473 4.341123 5.661077 5.139304 3.700718 17 H 4.841672 1.804429 4.756783 2.470995 1.107051 18 H 4.053878 3.891214 5.908010 5.551091 3.880507 19 S 4.679022 3.132610 5.891382 4.857660 2.741807 11 12 13 14 15 11 C 0.000000 12 H 2.758880 0.000000 13 H 4.664193 2.482712 0.000000 14 H 1.101929 3.568044 5.446919 0.000000 15 O 2.664182 4.832450 5.839608 2.878454 0.000000 16 O 2.655174 3.802432 5.103154 3.577796 2.699403 17 H 3.875133 5.553044 5.907565 3.861518 2.008658 18 H 1.101767 2.448065 4.744306 1.766084 3.650971 19 S 1.857612 4.033197 5.568036 2.452533 1.683486 16 17 18 19 16 O 0.000000 17 H 4.418054 0.000000 18 H 2.896422 4.969230 0.000000 19 S 1.456082 3.587482 2.461782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164330 0.8555418 0.7063992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3685601243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715560386579E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=8.69D-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=8.93D-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=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633113 0.000252254 0.001762573 2 6 -0.000073186 -0.000637464 -0.000619685 3 6 0.000753717 -0.001169054 -0.002316973 4 6 0.000248756 -0.001093263 -0.001795623 5 6 -0.000512200 -0.000553232 -0.000600318 6 6 -0.001765071 0.000174050 0.001598104 7 1 -0.000147818 0.000099884 -0.000224004 8 1 -0.000207426 0.000082467 0.000326403 9 1 0.000011903 -0.000058534 -0.000072633 10 6 0.000296126 -0.000481527 -0.002421510 11 6 -0.000308924 -0.001171139 -0.000273284 12 1 -0.000044049 -0.000053932 -0.000070612 13 1 -0.000224965 0.000078108 0.000284001 14 1 -0.000188877 -0.000203622 0.000059143 15 8 0.002597999 0.000360119 0.000556061 16 8 -0.001833726 0.004429705 -0.000633567 17 1 0.000020957 -0.000137738 -0.000326454 18 1 -0.000045193 -0.000124325 -0.000114019 19 16 0.003055090 0.000207243 0.004882398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882398 RMS 0.001305801 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005045998 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.84198 # 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 -2.860842 0.152320 -0.676994 2 6 0 -1.940180 1.178158 -0.455067 3 6 0 -0.755294 0.906170 0.237231 4 6 0 -0.514696 -0.382897 0.757517 5 6 0 -1.467624 -1.394589 0.573159 6 6 0 -2.621450 -1.129677 -0.166455 7 1 0 0.650828 2.172962 1.322470 8 1 0 -3.760537 0.345411 -1.258369 9 1 0 -2.126318 2.175103 -0.851324 10 6 0 0.371747 1.888563 0.290108 11 6 0 0.831021 -0.661999 1.316551 12 1 0 -1.288639 -2.392612 0.968127 13 1 0 -3.336836 -1.929289 -0.356208 14 1 0 1.083397 -0.029875 2.183134 15 8 0 1.540340 1.314650 -0.330930 16 8 0 1.673991 -1.247905 -1.127259 17 1 0 0.195463 2.805369 -0.305230 18 1 0 0.960762 -1.706668 1.642463 19 16 0 1.994127 -0.287496 -0.080077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.416078 1.399004 0.000000 4 C 2.801550 2.437059 1.410772 0.000000 5 C 2.428347 2.810620 2.431821 1.401992 0.000000 6 C 1.400527 2.423536 2.791088 2.418639 1.395894 7 H 4.518039 3.295846 2.181670 2.865316 4.216246 8 H 1.088453 2.156956 3.403345 3.889693 3.411677 9 H 2.159066 1.088838 2.162141 3.424772 3.899453 10 C 3.794662 2.530804 1.496032 2.482697 3.773922 11 C 4.274014 3.768868 2.477999 1.483702 2.524498 12 H 3.413931 3.898767 3.420618 2.163862 1.088157 13 H 2.159299 3.408320 3.880252 3.405318 2.154897 14 H 4.875505 4.190641 2.836107 2.170463 3.310917 15 O 4.565214 3.485407 2.399916 2.879159 4.147915 16 O 4.767398 4.404527 3.521831 3.015124 3.575288 17 H 4.064219 2.689096 2.192067 3.434937 4.601855 18 H 4.841526 4.597534 3.427309 2.170824 2.671678 19 S 4.911260 4.215155 3.014106 2.646669 3.692708 6 7 8 9 10 6 C 0.000000 7 H 4.881816 0.000000 8 H 2.160019 5.427782 0.000000 9 H 3.411125 3.526745 2.486791 0.000000 10 C 4.275213 1.106589 4.674919 2.761395 0.000000 11 C 3.786500 2.840688 5.359803 4.636236 2.787451 12 H 2.158393 4.973083 4.308634 4.987597 4.641664 13 H 1.089570 5.962205 2.483480 4.307729 5.361651 14 H 4.522833 2.404236 5.953862 4.936815 2.787544 15 O 4.829315 2.064379 5.467985 3.802049 1.442454 16 O 4.403173 4.330169 5.664798 5.122058 3.679973 17 H 4.841368 1.804634 4.754976 2.467007 1.107265 18 H 4.054299 3.905123 5.909020 5.551323 3.886063 19 S 4.692577 3.134556 5.908054 4.861819 2.739414 11 12 13 14 15 11 C 0.000000 12 H 2.758511 0.000000 13 H 4.666389 2.482669 0.000000 14 H 1.101925 3.561646 5.440082 0.000000 15 O 2.669170 4.840915 5.857528 2.887397 0.000000 16 O 2.650678 3.805020 5.115388 3.576465 2.686762 17 H 3.880302 5.553647 5.907345 3.875434 2.007884 18 H 1.101991 2.446437 4.744850 1.766068 3.654935 19 S 1.855704 4.038167 5.584882 2.453146 1.683960 16 17 18 19 16 O 0.000000 17 H 4.392130 0.000000 18 H 2.896639 4.973697 0.000000 19 S 1.456524 3.584927 2.459479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248844 0.8534237 0.7048898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674919163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721859292473E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=8.30D-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=8.40D-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=5.81D-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 -0.001528965 0.000224985 0.001619359 2 6 -0.000120885 -0.000614350 -0.000646505 3 6 0.000594366 -0.001028537 -0.002096034 4 6 0.000126178 -0.000924345 -0.001536904 5 6 -0.000538660 -0.000454283 -0.000466295 6 6 -0.001643903 0.000163880 0.001516624 7 1 -0.000152428 0.000095045 -0.000212945 8 1 -0.000186592 0.000073152 0.000301680 9 1 0.000009696 -0.000060962 -0.000084417 10 6 0.000230243 -0.000453707 -0.002178714 11 6 -0.000331246 -0.000908678 -0.000271089 12 1 -0.000044086 -0.000044348 -0.000057376 13 1 -0.000202174 0.000071732 0.000265111 14 1 -0.000162129 -0.000146641 0.000034832 15 8 0.002482158 0.000295360 0.000958643 16 8 -0.001186660 0.003935528 -0.000777192 17 1 0.000029102 -0.000139443 -0.000303502 18 1 -0.000041874 -0.000093167 -0.000079681 19 16 0.002667860 0.000008782 0.004014405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014405 RMS 0.001147368 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005810130 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.10770 # 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 -2.869072 0.153329 -0.668447 2 6 0 -1.940840 1.175072 -0.458660 3 6 0 -0.752263 0.900797 0.226199 4 6 0 -0.514193 -0.387533 0.749563 5 6 0 -1.470531 -1.396923 0.571069 6 6 0 -2.630294 -1.128739 -0.158298 7 1 0 0.641072 2.179952 1.311394 8 1 0 -3.774010 0.349884 -1.240447 9 1 0 -2.125702 2.171416 -0.857114 10 6 0 0.372672 1.886145 0.278618 11 6 0 0.829140 -0.666557 1.314918 12 1 0 -1.291500 -2.395336 0.965025 13 1 0 -3.350768 -1.925687 -0.339699 14 1 0 1.073900 -0.037431 2.185917 15 8 0 1.550477 1.315711 -0.326322 16 8 0 1.670142 -1.232790 -1.130960 17 1 0 0.196783 2.797669 -0.325265 18 1 0 0.958018 -1.712362 1.638065 19 16 0 1.999348 -0.287523 -0.072389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396274 0.000000 3 C 2.416605 1.398919 0.000000 4 C 2.801560 2.436568 1.410809 0.000000 5 C 2.428086 2.810106 2.431946 1.401896 0.000000 6 C 1.400345 2.423450 2.791748 2.418984 1.396047 7 H 4.510885 3.287727 2.180658 2.870935 4.219121 8 H 1.088454 2.156997 3.403750 3.889773 3.411589 9 H 2.158904 1.088871 2.162031 3.424412 3.898974 10 C 3.795851 2.530127 1.496375 2.485545 3.776435 11 C 4.275830 3.769611 2.478456 1.483921 2.524922 12 H 3.413599 3.898248 3.420692 2.163771 1.088155 13 H 2.159263 3.408336 3.880912 3.405667 2.155083 14 H 4.871428 4.189583 2.838245 2.169729 3.306067 15 O 4.582640 3.496654 2.404172 2.884689 4.158147 16 O 4.768617 4.391922 3.501731 3.003688 3.575985 17 H 4.063222 2.687015 2.191558 3.436023 4.601952 18 H 4.842253 4.597490 3.427393 2.170717 2.671298 19 S 4.924546 4.220601 3.012080 2.646412 3.699307 6 7 8 9 10 6 C 0.000000 7 H 4.879474 0.000000 8 H 2.159967 5.417933 0.000000 9 H 3.410862 3.515330 2.486331 0.000000 10 C 4.277643 1.106792 4.675749 2.759191 0.000000 11 C 3.788358 2.852717 5.362092 4.637123 2.792592 12 H 2.158354 4.978762 4.308502 4.987115 4.644536 13 H 1.089548 5.959628 2.483687 4.307523 5.364363 14 H 4.517449 2.422584 5.949135 4.937256 2.798152 15 O 4.845865 2.063018 5.488042 3.811596 1.441725 16 O 4.410288 4.320982 5.670594 5.106079 3.660341 17 H 4.841170 1.804888 4.753568 2.463533 1.107468 18 H 4.055060 3.918836 5.910226 5.551485 3.891013 19 S 4.706231 3.138184 5.924721 4.866027 2.737538 11 12 13 14 15 11 C 0.000000 12 H 2.758300 0.000000 13 H 4.668490 2.482632 0.000000 14 H 1.101974 3.556039 5.433409 0.000000 15 O 2.672711 4.849359 5.876142 2.893003 0.000000 16 O 2.647682 3.809986 5.129887 3.575760 2.675186 17 H 3.884706 5.554021 5.907235 3.887565 2.007159 18 H 1.102153 2.445356 4.745808 1.766060 3.657739 19 S 1.854096 4.043364 5.601677 2.453354 1.684140 16 17 18 19 16 O 0.000000 17 H 4.366295 0.000000 18 H 2.899070 4.977402 0.000000 19 S 1.456873 3.582122 2.457680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332832 0.8509939 0.7032040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491325312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000541 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727481325026E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-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 -0.001400223 0.000198689 0.001465077 2 6 -0.000159426 -0.000577103 -0.000649786 3 6 0.000468463 -0.000901000 -0.001903247 4 6 0.000046741 -0.000781344 -0.001342584 5 6 -0.000552378 -0.000358736 -0.000326264 6 6 -0.001516253 0.000161566 0.001445576 7 1 -0.000156207 0.000091618 -0.000205143 8 1 -0.000164561 0.000063683 0.000273504 9 1 0.000005570 -0.000060599 -0.000088671 10 6 0.000162805 -0.000401743 -0.001958618 11 6 -0.000331731 -0.000734414 -0.000298019 12 1 -0.000045442 -0.000034027 -0.000039331 13 1 -0.000180956 0.000067526 0.000249404 14 1 -0.000138282 -0.000108770 0.000015911 15 8 0.002311850 0.000268097 0.001278559 16 8 -0.000653777 0.003453071 -0.000856763 17 1 0.000034656 -0.000139353 -0.000280500 18 1 -0.000039704 -0.000072639 -0.000059563 19 16 0.002308858 -0.000134522 0.003280458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453071 RMS 0.001012187 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006883809 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37344 # 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 -2.877439 0.154287 -0.659883 2 6 0 -1.941757 1.171893 -0.462633 3 6 0 -0.749590 0.895549 0.215026 4 6 0 -0.514020 -0.391885 0.741772 5 6 0 -1.473841 -1.398966 0.569585 6 6 0 -2.639373 -1.127695 -0.149624 7 1 0 0.630014 2.187703 1.300140 8 1 0 -3.787463 0.354171 -1.222580 9 1 0 -2.125296 2.167460 -0.863721 10 6 0 0.373260 1.883791 0.267092 11 6 0 0.827092 -0.670775 1.312913 12 1 0 -1.294827 -2.397622 0.962928 13 1 0 -3.364876 -1.921970 -0.322375 14 1 0 1.064849 -0.043848 2.187551 15 8 0 1.560969 1.316788 -0.319928 16 8 0 1.668062 -1.218086 -1.135318 17 1 0 0.198405 2.789478 -0.346154 18 1 0 0.955101 -1.717387 1.634192 19 16 0 2.004389 -0.287820 -0.065384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.417163 1.398874 0.000000 4 C 2.801551 2.436067 1.410830 0.000000 5 C 2.427813 2.809579 2.432088 1.401826 0.000000 6 C 1.400185 2.423375 2.792449 2.419324 1.396179 7 H 4.503188 3.279214 2.179551 2.876607 4.221862 8 H 1.088451 2.157039 3.404185 3.889821 3.411480 9 H 2.158734 1.088904 2.161948 3.424042 3.898481 10 C 3.797040 2.529545 1.496705 2.488231 3.778860 11 C 4.277406 3.770213 2.478841 1.484104 2.525290 12 H 3.413270 3.897714 3.420763 2.163689 1.088154 13 H 2.159247 3.408361 3.881615 3.406016 2.155259 14 H 4.867111 4.188219 2.839984 2.168925 3.301379 15 O 4.600700 3.508624 2.408796 2.890043 4.168528 16 O 4.771899 4.381244 3.483665 2.994588 3.579241 17 H 4.062446 2.685226 2.191023 3.436889 4.601961 18 H 4.842964 4.597433 3.427453 2.170641 2.671055 19 S 4.937725 4.226184 3.010546 2.646643 3.706200 6 7 8 9 10 6 C 0.000000 7 H 4.876739 0.000000 8 H 2.159924 5.407408 0.000000 9 H 3.410610 3.503489 2.485879 0.000000 10 C 4.280031 1.107011 4.676588 2.757170 0.000000 11 C 3.790010 2.865293 5.364080 4.637877 2.797412 12 H 2.158307 4.984369 4.308369 4.986612 4.647279 13 H 1.089527 5.956603 2.483901 4.307325 5.367024 14 H 4.512026 2.440574 5.944101 4.937324 2.807535 15 O 4.862857 2.061501 5.508823 3.822028 1.441089 16 O 4.419702 4.313746 5.678236 5.091684 3.642103 17 H 4.841059 1.805187 4.752471 2.460562 1.107661 18 H 4.055857 3.932811 5.911379 5.551616 3.895636 19 S 4.719854 3.143529 5.941111 4.870322 2.736242 11 12 13 14 15 11 C 0.000000 12 H 2.758085 0.000000 13 H 4.670359 2.482610 0.000000 14 H 1.102070 3.550778 5.426743 0.000000 15 O 2.674911 4.857791 5.895210 2.895672 0.000000 16 O 2.645867 3.817415 5.146533 3.575495 2.664943 17 H 3.888586 5.554228 5.907222 3.898477 2.006510 18 H 1.102271 2.444482 4.746810 1.766064 3.659491 19 S 1.852670 4.048892 5.618318 2.453156 1.684096 16 17 18 19 16 O 0.000000 17 H 4.340881 0.000000 18 H 2.903067 4.980581 0.000000 19 S 1.457144 3.579130 2.456263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8415161 0.8483205 0.7013634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145573809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000557 -0.000123 -0.000090 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732521513439E-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=7.47D-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 -0.001262944 0.000174769 0.001307650 2 6 -0.000185937 -0.000535074 -0.000638196 3 6 0.000368654 -0.000788161 -0.001725613 4 6 -0.000006950 -0.000661414 -0.001184324 5 6 -0.000558368 -0.000270676 -0.000193695 6 6 -0.001391515 0.000163822 0.001377535 7 1 -0.000157448 0.000088022 -0.000200059 8 1 -0.000143222 0.000054896 0.000243688 9 1 0.000001518 -0.000058736 -0.000088765 10 6 0.000103741 -0.000343891 -0.001761031 11 6 -0.000319575 -0.000624166 -0.000335673 12 1 -0.000047173 -0.000024147 -0.000020610 13 1 -0.000161501 0.000064867 0.000235211 14 1 -0.000117227 -0.000085547 0.000002070 15 8 0.002110691 0.000258595 0.001512804 16 8 -0.000230546 0.003001550 -0.000884542 17 1 0.000038749 -0.000138701 -0.000257508 18 1 -0.000037934 -0.000059904 -0.000050100 19 16 0.001996986 -0.000216105 0.002661158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001550 RMS 0.000897361 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008247869 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.63920 # 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 -2.885803 0.155193 -0.651447 2 6 0 -1.942894 1.168659 -0.466927 3 6 0 -0.747247 0.890443 0.203790 4 6 0 -0.514119 -0.395962 0.734130 5 6 0 -1.477551 -1.400677 0.568793 6 6 0 -2.648620 -1.126512 -0.140456 7 1 0 0.617758 2.196226 1.288679 8 1 0 -3.800657 0.358228 -1.205102 9 1 0 -2.125108 2.163307 -0.870974 10 6 0 0.373493 1.881557 0.255579 11 6 0 0.824939 -0.674862 1.310442 12 1 0 -1.298696 -2.399390 0.962058 13 1 0 -3.379100 -1.918086 -0.304262 14 1 0 1.056317 -0.049683 2.188205 15 8 0 1.571604 1.317927 -0.311868 16 8 0 1.667675 -1.203949 -1.140178 17 1 0 0.200271 2.780860 -0.367771 18 1 0 0.952011 -1.722101 1.630344 19 16 0 2.009244 -0.288300 -0.059071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396510 0.000000 3 C 2.417736 1.398870 0.000000 4 C 2.801514 2.435565 1.410832 0.000000 5 C 2.427527 2.809047 2.432242 1.401781 0.000000 6 C 1.400048 2.423312 2.793176 2.419648 1.396282 7 H 4.494979 3.270318 2.178368 2.882379 4.224484 8 H 1.088446 2.157078 3.404636 3.889828 3.411345 9 H 2.158558 1.088936 2.161898 3.423669 3.897979 10 C 3.798163 2.529009 1.497013 2.490776 3.781207 11 C 4.278739 3.770744 2.479239 1.484250 2.525532 12 H 3.412947 3.897174 3.420828 2.163616 1.088152 13 H 2.159251 3.408393 3.882345 3.406352 2.155418 14 H 4.862706 4.186807 2.841581 2.168067 3.296691 15 O 4.619063 3.521082 2.413652 2.895129 4.178961 16 O 4.777058 4.372498 3.467647 2.987658 3.584932 17 H 4.061829 2.683688 2.190468 3.437549 4.601901 18 H 4.843513 4.597338 3.427524 2.170572 2.670763 19 S 4.950665 4.231840 3.009448 2.647286 3.713400 6 7 8 9 10 6 C 0.000000 7 H 4.873626 0.000000 8 H 2.159887 5.396255 0.000000 9 H 3.410371 3.491203 2.485441 0.000000 10 C 4.282346 1.107238 4.677355 2.755270 0.000000 11 C 3.791399 2.878635 5.365760 4.638595 2.802110 12 H 2.158252 4.989905 4.308231 4.986098 4.649929 13 H 1.089506 5.953141 2.484116 4.307137 5.369606 14 H 4.506527 2.458778 5.938950 4.937345 2.816200 15 O 4.880057 2.059850 5.529926 3.833138 1.440536 16 O 4.431235 4.308463 5.687466 5.078985 3.625382 17 H 4.841013 1.805524 4.751600 2.458043 1.107843 18 H 4.056477 3.947372 5.912308 5.551726 3.900131 19 S 4.733384 3.150481 5.957041 4.874673 2.735501 11 12 13 14 15 11 C 0.000000 12 H 2.757752 0.000000 13 H 4.671919 2.482600 0.000000 14 H 1.102203 3.545510 5.419986 0.000000 15 O 2.675931 4.866205 5.914500 2.895902 0.000000 16 O 2.644934 3.827249 5.165142 3.575503 2.656160 17 H 3.892123 5.554308 5.907286 3.908683 2.005954 18 H 1.102359 2.443564 4.747592 1.766089 3.660308 19 S 1.851371 4.054858 5.634765 2.452602 1.683865 16 17 18 19 16 O 0.000000 17 H 4.316085 0.000000 18 H 2.907998 4.983396 0.000000 19 S 1.457352 3.575950 2.455128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8495084 0.8454591 0.6993916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2651194464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000570 -0.000108 -0.000099 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737059592951E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=2.13D-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 -0.001126727 0.000154499 0.001153979 2 6 -0.000199348 -0.000493118 -0.000617264 3 6 0.000290283 -0.000691036 -0.001557812 4 6 -0.000044668 -0.000563248 -0.001047673 5 6 -0.000558758 -0.000193197 -0.000075875 6 6 -0.001273955 0.000168981 0.001308252 7 1 -0.000155513 0.000083479 -0.000196774 8 1 -0.000123582 0.000047292 0.000213901 9 1 -0.000001427 -0.000056165 -0.000086645 10 6 0.000057161 -0.000289954 -0.001584397 11 6 -0.000299800 -0.000557388 -0.000373038 12 1 -0.000048828 -0.000015285 -0.000003483 13 1 -0.000143867 0.000063282 0.000221486 14 1 -0.000098858 -0.000072544 -0.000007416 15 8 0.001893862 0.000255750 0.001663376 16 8 0.000093597 0.002594446 -0.000874564 17 1 0.000041820 -0.000137886 -0.000234568 18 1 -0.000035982 -0.000052573 -0.000047582 19 16 0.001734589 -0.000245335 0.002146097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594446 RMS 0.000799846 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009872832 at pt 72 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.90497 # 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 -2.894059 0.156059 -0.643253 2 6 0 -1.944193 1.165394 -0.471494 3 6 0 -0.745202 0.885474 0.192585 4 6 0 -0.514449 -0.399794 0.726659 5 6 0 -1.481661 -1.402037 0.568735 6 6 0 -2.657984 -1.125158 -0.130843 7 1 0 0.604484 2.205457 1.276976 8 1 0 -3.813419 0.362053 -1.188273 9 1 0 -2.125080 2.159006 -0.878757 10 6 0 0.373386 1.879456 0.244112 11 6 0 0.822733 -0.678987 1.307463 12 1 0 -1.303155 -2.400611 0.962512 13 1 0 -3.393393 -1.913987 -0.285440 14 1 0 1.048346 -0.055408 2.188061 15 8 0 1.582189 1.319145 -0.302347 16 8 0 1.668850 -1.190453 -1.145398 17 1 0 0.202341 2.771855 -0.389971 18 1 0 0.948781 -1.726803 1.626121 19 16 0 2.013927 -0.288871 -0.053426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396604 0.000000 3 C 2.418317 1.398905 0.000000 4 C 2.801459 2.435067 1.410814 0.000000 5 C 2.427230 2.808508 2.432400 1.401760 0.000000 6 C 1.399933 2.423255 2.793918 2.419959 1.396355 7 H 4.486325 3.261079 2.177134 2.888286 4.227011 8 H 1.088441 2.157113 3.405098 3.889804 3.411186 9 H 2.158376 1.088967 2.161879 3.423295 3.897467 10 C 3.799172 2.528468 1.497295 2.493207 3.783487 11 C 4.279853 3.771248 2.479701 1.484365 2.525620 12 H 3.412627 3.896626 3.420886 2.163551 1.088152 13 H 2.159272 3.408428 3.883092 3.406676 2.155557 14 H 4.858355 4.185556 2.843237 2.167170 3.291893 15 O 4.637432 3.533783 2.418631 2.899913 4.189367 16 O 4.783867 4.365574 3.453596 2.982706 3.592874 17 H 4.061310 2.682345 2.189896 3.438024 4.601778 18 H 4.843825 4.597182 3.427622 2.170489 2.670315 19 S 4.963284 4.237497 3.008722 2.648305 3.720935 6 7 8 9 10 6 C 0.000000 7 H 4.870179 0.000000 8 H 2.159857 5.384558 0.000000 9 H 3.410146 3.478486 2.485021 0.000000 10 C 4.284565 1.107471 4.677989 2.753419 0.000000 11 C 3.792517 2.892850 5.367157 4.639329 2.806824 12 H 2.158187 4.995382 4.308087 4.985574 4.652511 13 H 1.089485 5.949284 2.484328 4.306961 5.372081 14 H 4.500951 2.477620 5.933857 4.937574 2.824572 15 O 4.897254 2.058087 5.550989 3.844667 1.440059 16 O 4.444668 4.304995 5.698016 5.067927 3.610167 17 H 4.841004 1.805890 4.750870 2.455888 1.108014 18 H 4.056803 3.962715 5.912924 5.551805 3.904629 19 S 4.746801 3.158825 5.972399 4.879002 2.735242 11 12 13 14 15 11 C 0.000000 12 H 2.757242 0.000000 13 H 4.673146 2.482597 0.000000 14 H 1.102363 3.539986 5.413092 0.000000 15 O 2.675966 4.874594 5.933788 2.894222 0.000000 16 O 2.644625 3.839347 5.185493 3.575655 2.648834 17 H 3.895444 5.554290 5.907398 3.918596 2.005499 18 H 1.102428 2.442459 4.748008 1.766140 3.660326 19 S 1.850176 4.061356 5.651013 2.451758 1.683471 16 17 18 19 16 O 0.000000 17 H 4.291993 0.000000 18 H 2.913329 4.985952 0.000000 19 S 1.457509 3.572556 2.454192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8572207 0.8424565 0.6973153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2025361745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000578 -0.000101 -0.000111 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741160780605E-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=7.62D-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=5.80D-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=3.80D-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 -0.000996760 0.000138499 0.001009098 2 6 -0.000200851 -0.000453330 -0.000590351 3 6 0.000229714 -0.000609327 -0.001398639 4 6 -0.000071576 -0.000484713 -0.000925821 5 6 -0.000554112 -0.000127830 0.000023560 6 6 -0.001164646 0.000175716 0.001236084 7 1 -0.000150454 0.000077757 -0.000194290 8 1 -0.000106027 0.000041027 0.000185439 9 1 -0.000002977 -0.000053337 -0.000083322 10 6 0.000023720 -0.000244268 -0.001426527 11 6 -0.000275822 -0.000518058 -0.000403319 12 1 -0.000050123 -0.000007680 0.000010975 13 1 -0.000127961 0.000062420 0.000207744 14 1 -0.000083079 -0.000066097 -0.000013426 15 8 0.001672012 0.000253123 0.001737315 16 8 0.000332478 0.002238996 -0.000839804 17 1 0.000044042 -0.000136848 -0.000211836 18 1 -0.000033632 -0.000048677 -0.000048908 19 16 0.001516057 -0.000237373 0.001726029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238996 RMS 0.000716444 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011719538 at pt 72 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 = 7.17077 # 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 -2.902129 0.156906 -0.635380 2 6 0 -1.945587 1.162108 -0.476290 3 6 0 -0.743416 0.880621 0.181500 4 6 0 -0.514979 -0.403426 0.719389 5 6 0 -1.486161 -1.403053 0.569412 6 6 0 -2.667426 -1.123607 -0.120845 7 1 0 0.590413 2.215294 1.264997 8 1 0 -3.825632 0.365673 -1.172269 9 1 0 -2.125121 2.154586 -0.886985 10 6 0 0.372977 1.877469 0.232716 11 6 0 0.820516 -0.683280 1.303977 12 1 0 -1.308230 -2.401296 0.964293 13 1 0 -3.407721 -1.909625 -0.266015 14 1 0 1.040938 -0.061387 2.187301 15 8 0 1.592555 1.320436 -0.291615 16 8 0 1.671427 -1.177597 -1.150863 17 1 0 0.204582 2.762486 -0.412604 18 1 0 0.945458 -1.731713 1.621241 19 16 0 2.018460 -0.289454 -0.048392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396679 0.000000 3 C 2.418904 1.398978 0.000000 4 C 2.801402 2.434581 1.410774 0.000000 5 C 2.426924 2.807956 2.432553 1.401764 0.000000 6 C 1.399838 2.423198 2.794666 2.420265 1.396400 7 H 4.477303 3.251550 2.175871 2.894352 4.229472 8 H 1.088435 2.157142 3.405571 3.889769 3.411007 9 H 2.158187 1.088997 2.161887 3.422926 3.896942 10 C 3.800033 2.527879 1.497552 2.495556 3.785708 11 C 4.280783 3.771755 2.480247 1.484455 2.525553 12 H 3.412311 3.896069 3.420929 2.163495 1.088154 13 H 2.159307 3.408460 3.883847 3.406995 2.155678 14 H 4.854169 4.184614 2.845089 2.166249 3.286923 15 O 4.655552 3.546495 2.423641 2.904398 4.199673 16 O 4.792081 4.360283 3.441355 2.979523 3.602852 17 H 4.060829 2.681136 2.189310 3.438340 4.601596 18 H 4.843877 4.596953 3.427745 2.170382 2.669669 19 S 4.975539 4.243089 3.008303 2.649678 3.728828 6 7 8 9 10 6 C 0.000000 7 H 4.866450 0.000000 8 H 2.159835 5.372412 0.000000 9 H 3.409929 3.465377 2.484619 0.000000 10 C 4.286667 1.107704 4.678442 2.751548 0.000000 11 C 3.793382 2.907955 5.368313 4.640105 2.811641 12 H 2.158108 5.000817 4.307938 4.985038 4.655050 13 H 1.089465 5.945085 2.484538 4.306795 5.374430 14 H 4.495311 2.497377 5.928962 4.938188 2.832973 15 O 4.914260 2.056234 5.571703 3.856344 1.439645 16 O 4.459765 4.303102 5.709623 5.058345 3.596344 17 H 4.841000 1.806275 4.750202 2.453996 1.108175 18 H 4.056796 3.978923 5.913207 5.551844 3.909211 19 S 4.760105 3.168292 5.987128 4.883220 2.735359 11 12 13 14 15 11 C 0.000000 12 H 2.756542 0.000000 13 H 4.674054 2.482591 0.000000 14 H 1.102542 3.534051 5.406044 0.000000 15 O 2.675227 4.882945 5.952874 2.891148 0.000000 16 O 2.644738 3.853528 5.207357 3.575861 2.642858 17 H 3.898632 5.554196 5.907525 3.928519 2.005148 18 H 1.102487 2.441113 4.748005 1.766219 3.659695 19 S 1.849073 4.068449 5.667077 2.450691 1.682944 16 17 18 19 16 O 0.000000 17 H 4.268597 0.000000 18 H 2.918671 4.988311 0.000000 19 S 1.457626 3.568914 2.453389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646429 0.8393522 0.6951620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1287980416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000582 -0.000099 -0.000125 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744876823701E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=7.26D-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=3.80D-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 -0.000875743 0.000126382 0.000876169 2 6 -0.000192950 -0.000416314 -0.000559365 3 6 0.000183500 -0.000541186 -0.001248591 4 6 -0.000090616 -0.000422858 -0.000815647 5 6 -0.000544109 -0.000074582 0.000103511 6 6 -0.001063137 0.000182906 0.001160784 7 1 -0.000142729 0.000070951 -0.000191783 8 1 -0.000090578 0.000036008 0.000159178 9 1 -0.000003300 -0.000050466 -0.000079293 10 6 0.000002114 -0.000207828 -0.001285079 11 6 -0.000250155 -0.000494454 -0.000423096 12 1 -0.000050845 -0.000001354 0.000022387 13 1 -0.000113581 0.000061975 0.000193838 14 1 -0.000069735 -0.000063494 -0.000016849 15 8 0.001453366 0.000247297 0.001745615 16 8 0.000500839 0.001936504 -0.000790413 17 1 0.000045510 -0.000135381 -0.000189567 18 1 -0.000030931 -0.000046675 -0.000051825 19 16 0.001333081 -0.000207431 0.001390026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936504 RMS 0.000644125 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013740304 at pt 72 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.43660 # 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 -2.909963 0.157757 -0.627874 2 6 0 -1.947012 1.158808 -0.481275 3 6 0 -0.741847 0.875852 0.170606 4 6 0 -0.515683 -0.406911 0.712350 5 6 0 -1.491033 -1.403743 0.570796 6 6 0 -2.676919 -1.121840 -0.110524 7 1 0 0.575770 2.225614 1.252703 8 1 0 -3.837231 0.369135 -1.157187 9 1 0 -2.125134 2.150065 -0.895597 10 6 0 0.372316 1.875563 0.221398 11 6 0 0.818315 -0.687832 1.300014 12 1 0 -1.313920 -2.401478 0.967337 13 1 0 -3.422058 -1.904962 -0.246096 14 1 0 1.034071 -0.067877 2.186087 15 8 0 1.602567 1.321781 -0.279939 16 8 0 1.675240 -1.165322 -1.156490 17 1 0 0.206969 2.752766 -0.435536 18 1 0 0.942092 -1.736985 1.615537 19 16 0 2.022867 -0.289988 -0.043891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.419496 1.399085 0.000000 4 C 2.801361 2.434115 1.410715 0.000000 5 C 2.426614 2.807390 2.432692 1.401792 0.000000 6 C 1.399761 2.423134 2.795409 2.420575 1.396420 7 H 4.467990 3.241787 2.174604 2.900592 4.231892 8 H 1.088429 2.157166 3.406053 3.889741 3.410816 9 H 2.157991 1.089027 2.161919 3.422564 3.896402 10 C 3.800720 2.527206 1.497785 2.497851 3.787875 11 C 4.281568 3.772281 2.480881 1.484526 2.525347 12 H 3.411998 3.895500 3.420956 2.163446 1.088158 13 H 2.159353 3.408483 3.884598 3.407314 2.155781 14 H 4.850225 4.184069 2.847221 2.165314 3.281746 15 O 4.673215 3.559018 2.428604 2.908607 4.209822 16 O 4.801464 4.356398 3.430727 2.977901 3.614644 17 H 4.060336 2.680005 2.188713 3.438520 4.601357 18 H 4.843683 4.596647 3.427885 2.170243 2.668826 19 S 4.987416 4.248559 3.008128 2.651379 3.737083 6 7 8 9 10 6 C 0.000000 7 H 4.862491 0.000000 8 H 2.159823 5.359912 0.000000 9 H 3.409717 3.451924 2.484233 0.000000 10 C 4.288640 1.107935 4.678686 2.749597 0.000000 11 C 3.794027 2.923906 5.369275 4.640933 2.816615 12 H 2.158013 5.006230 4.307783 4.984489 4.657563 13 H 1.089446 5.940596 2.484747 4.306635 5.376634 14 H 4.489622 2.518203 5.924360 4.939293 2.841634 15 O 4.930921 2.054316 5.591824 3.867925 1.439281 16 O 4.476295 4.302498 5.722053 5.050020 3.583737 17 H 4.840972 1.806669 4.749529 2.452266 1.108326 18 H 4.056467 3.996002 5.913177 5.551831 3.913920 19 S 4.773301 3.178600 6.001217 4.887246 2.735746 11 12 13 14 15 11 C 0.000000 12 H 2.755664 0.000000 13 H 4.674680 2.482579 0.000000 14 H 1.102733 3.527620 5.398841 0.000000 15 O 2.673919 4.891242 5.971589 2.887148 0.000000 16 O 2.645133 3.869600 5.230519 3.576074 2.638050 17 H 3.901742 5.554042 5.907635 3.938659 2.004899 18 H 1.102542 2.439529 4.747600 1.766326 3.658566 19 S 1.848054 4.076165 5.682978 2.449460 1.682311 16 17 18 19 16 O 0.000000 17 H 4.245822 0.000000 18 H 2.923772 4.990508 0.000000 19 S 1.457714 3.565000 2.452668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717864 0.8361790 0.6929582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459868783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000581 -0.000102 -0.000140 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748247970953E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=9.95D-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=6.95D-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=7.37D-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 -0.000764877 0.000117370 0.000756748 2 6 -0.000178859 -0.000382012 -0.000525424 3 6 0.000148453 -0.000484068 -0.001108422 4 6 -0.000103584 -0.000374074 -0.000715699 5 6 -0.000528519 -0.000032473 0.000164450 6 6 -0.000968281 0.000189357 0.001082863 7 1 -0.000132987 0.000063338 -0.000188736 8 1 -0.000077083 0.000032009 0.000135595 9 1 -0.000002770 -0.000047648 -0.000074783 10 6 -0.000009809 -0.000179780 -0.001157865 11 6 -0.000224565 -0.000478428 -0.000431495 12 1 -0.000050840 0.000003779 0.000030788 13 1 -0.000100465 0.000061674 0.000179783 14 1 -0.000058586 -0.000062873 -0.000018489 15 8 0.001244349 0.000237119 0.001701553 16 8 0.000612565 0.001683416 -0.000733444 17 1 0.000046325 -0.000133325 -0.000168040 18 1 -0.000028045 -0.000045442 -0.000054909 19 16 0.001177579 -0.000167937 0.001125527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701553 RMS 0.000580322 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015899061 at pt 72 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.70245 # 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 -2.917534 0.158635 -0.620749 2 6 0 -1.948415 1.155496 -0.486413 3 6 0 -0.740455 0.871137 0.159953 4 6 0 -0.516542 -0.410295 0.705562 5 6 0 -1.496251 -1.404135 0.572838 6 6 0 -2.686436 -1.119844 -0.099939 7 1 0 0.560760 2.236297 1.240061 8 1 0 -3.848195 0.372486 -1.143055 9 1 0 -2.125041 2.145457 -0.904535 10 6 0 0.371454 1.873699 0.210155 11 6 0 0.816149 -0.692698 1.295622 12 1 0 -1.320201 -2.401201 0.971546 13 1 0 -3.436383 -1.899966 -0.225790 14 1 0 1.027698 -0.075048 2.184561 15 8 0 1.612125 1.323152 -0.267570 16 8 0 1.680128 -1.153530 -1.162223 17 1 0 0.209489 2.742698 -0.458659 18 1 0 0.938720 -1.742715 1.608931 19 16 0 2.027167 -0.290436 -0.039835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420088 1.399220 0.000000 4 C 2.801347 2.433673 1.410636 0.000000 5 C 2.426303 2.806809 2.432810 1.401843 0.000000 6 C 1.399699 2.423057 2.796138 2.420895 1.396421 7 H 4.458455 3.231842 2.173351 2.907011 4.234292 8 H 1.088424 2.157185 3.406542 3.889736 3.410618 9 H 2.157787 1.089058 2.161968 3.422214 3.895846 10 C 3.801222 2.526424 1.497996 2.500119 3.789994 11 C 4.282246 3.772835 2.481600 1.484583 2.525025 12 H 3.411690 3.894918 3.420962 2.163405 1.088164 13 H 2.159406 3.408492 3.885336 3.407640 2.155869 14 H 4.846568 4.183968 2.849679 2.164372 3.276346 15 O 4.690271 3.571197 2.433460 2.912567 4.219761 16 O 4.811804 4.353693 3.421498 2.977646 3.628033 17 H 4.059794 2.678905 2.188108 3.438589 4.601061 18 H 4.843274 4.596264 3.428030 2.170071 2.667810 19 S 4.998919 4.253869 3.008139 2.653382 3.745687 6 7 8 9 10 6 C 0.000000 7 H 4.858349 0.000000 8 H 2.159820 5.347141 0.000000 9 H 3.409506 3.438178 2.483864 0.000000 10 C 4.290472 1.108161 4.678702 2.747521 0.000000 11 C 3.794489 2.940633 5.370090 4.641811 2.821770 12 H 2.157904 5.011636 4.307624 4.983928 4.660062 13 H 1.089427 5.935869 2.484955 4.306479 5.378682 14 H 4.483897 2.540163 5.920106 4.940943 2.850711 15 O 4.947115 2.052353 5.611179 3.879216 1.438953 16 O 4.494047 4.302891 5.735106 5.042720 3.572137 17 H 4.840898 1.807064 4.748800 2.450619 1.108469 18 H 4.055855 4.013907 5.912873 5.551759 3.918777 19 S 4.786396 3.189492 6.014685 4.891024 2.736304 11 12 13 14 15 11 C 0.000000 12 H 2.754632 0.000000 13 H 4.675064 2.482554 0.000000 14 H 1.102931 3.520657 5.391488 0.000000 15 O 2.672227 4.899464 5.989797 2.882614 0.000000 16 O 2.645719 3.887367 5.254784 3.576276 2.634194 17 H 3.904803 5.553839 5.907702 3.949148 2.004748 18 H 1.102598 2.437743 4.746837 1.766459 3.657085 19 S 1.847113 4.084495 5.698732 2.448115 1.681603 16 17 18 19 16 O 0.000000 17 H 4.223550 0.000000 18 H 2.928502 4.992558 0.000000 19 S 1.457780 3.560796 2.451991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786761 0.8329634 0.6907269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9560905942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000576 -0.000108 -0.000156 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751305530379E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=7.46D-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=9.15D-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 -0.000664542 0.000110438 0.000651203 2 6 -0.000161617 -0.000350055 -0.000489163 3 6 0.000121724 -0.000435262 -0.000978728 4 6 -0.000111739 -0.000334891 -0.000625216 5 6 -0.000507307 -0.000000013 0.000207831 6 6 -0.000878947 0.000194067 0.001003058 7 1 -0.000121925 0.000055251 -0.000184944 8 1 -0.000065342 0.000028774 0.000114863 9 1 -0.000001798 -0.000044905 -0.000069892 10 6 -0.000014365 -0.000158416 -0.001043018 11 6 -0.000200127 -0.000464633 -0.000429305 12 1 -0.000050024 0.000007851 0.000036429 13 1 -0.000088368 0.000061278 0.000165648 14 1 -0.000049338 -0.000063025 -0.000018999 15 8 0.001049693 0.000222926 0.001618980 16 8 0.000679698 0.001473073 -0.000673211 17 1 0.000046606 -0.000130641 -0.000147492 18 1 -0.000025154 -0.000044232 -0.000057369 19 16 0.001042874 -0.000127584 0.000919325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618980 RMS 0.000523056 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018186557 at pt 72 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 7.96831 # 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 -2.924831 0.159558 -0.613998 2 6 0 -1.949760 1.152174 -0.491668 3 6 0 -0.739208 0.866451 0.149573 4 6 0 -0.517535 -0.413618 0.699036 5 6 0 -1.501778 -1.404257 0.575478 6 6 0 -2.695955 -1.117612 -0.089144 7 1 0 0.545556 2.247243 1.227036 8 1 0 -3.858534 0.375770 -1.129854 9 1 0 -2.124788 2.140774 -0.913746 10 6 0 0.370442 1.871840 0.198971 11 6 0 0.814026 -0.697909 1.290855 12 1 0 -1.327029 -2.400513 0.976794 13 1 0 -3.450672 -1.894623 -0.205194 14 1 0 1.021769 -0.082995 2.182834 15 8 0 1.621165 1.324518 -0.254729 16 8 0 1.685946 -1.142112 -1.168025 17 1 0 0.212136 2.732283 -0.481898 18 1 0 0.935370 -1.748950 1.601407 19 16 0 2.031379 -0.290778 -0.036134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.420678 1.399379 0.000000 4 C 2.801369 2.433259 1.410541 0.000000 5 C 2.425995 2.806212 2.432904 1.401916 0.000000 6 C 1.399650 2.422965 2.796846 2.421229 1.396405 7 H 4.448755 3.221758 2.172127 2.913611 4.236693 8 H 1.088419 2.157198 3.407036 3.889762 3.410418 9 H 2.157575 1.089089 2.162030 3.421878 3.895276 10 C 3.801533 2.525517 1.498190 2.502376 3.792068 11 C 4.282846 3.773422 2.482395 1.484630 2.524607 12 H 3.411386 3.894324 3.420947 2.163372 1.088171 13 H 2.159465 3.408485 3.886054 3.407976 2.155944 14 H 4.843217 4.184326 2.852480 2.163429 3.270721 15 O 4.706621 3.582924 2.438165 2.916303 4.229448 16 O 4.822920 4.351961 3.413467 2.978581 3.642815 17 H 4.059178 2.677804 2.187497 3.438564 4.600708 18 H 4.842683 4.595808 3.428171 2.169865 2.666652 19 S 5.010065 4.259001 3.008292 2.655659 3.754611 6 7 8 9 10 6 C 0.000000 7 H 4.854068 0.000000 8 H 2.159828 5.334168 0.000000 9 H 3.409293 3.424182 2.483509 0.000000 10 C 4.292158 1.108382 4.678487 2.745294 0.000000 11 C 3.794801 2.958052 5.370795 4.642738 2.827117 12 H 2.157781 5.017054 4.307462 4.983356 4.662554 13 H 1.089408 5.930950 2.485162 4.306325 5.380567 14 H 4.478146 2.563267 5.916226 4.943154 2.860301 15 O 4.962756 2.050362 5.629660 3.890082 1.438649 16 O 4.512830 4.304014 5.748624 5.036238 3.561339 17 H 4.840759 1.807454 4.747984 2.448998 1.108606 18 H 4.055006 4.032576 5.912338 5.551622 3.923785 19 S 4.799391 3.200753 6.027569 4.894525 2.736951 11 12 13 14 15 11 C 0.000000 12 H 2.753472 0.000000 13 H 4.675247 2.482515 0.000000 14 H 1.103133 3.513157 5.383995 0.000000 15 O 2.670303 4.907581 6.007399 2.877861 0.000000 16 O 2.646441 3.906640 5.279977 3.576466 2.631078 17 H 3.907832 5.553594 5.907705 3.960063 2.004687 18 H 1.102657 2.435801 4.745776 1.766614 3.655374 19 S 1.846240 4.093397 5.714348 2.446692 1.680846 16 17 18 19 16 O 0.000000 17 H 4.201646 0.000000 18 H 2.932808 4.994465 0.000000 19 S 1.457831 3.556298 2.451334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853428 0.8297266 0.6884869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8608806782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754074395642E-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=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-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=2.17D-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 -0.000574569 0.000104802 0.000559082 2 6 -0.000143820 -0.000320046 -0.000451068 3 6 0.000101086 -0.000392459 -0.000859692 4 6 -0.000115939 -0.000302225 -0.000543740 5 6 -0.000480905 0.000024340 0.000235544 6 6 -0.000794129 0.000196168 0.000922245 7 1 -0.000110180 0.000047007 -0.000180464 8 1 -0.000055159 0.000026073 0.000096939 9 1 -0.000000734 -0.000042220 -0.000064667 10 6 -0.000013672 -0.000141823 -0.000939037 11 6 -0.000177392 -0.000449772 -0.000418181 12 1 -0.000048380 0.000010999 0.000039660 13 1 -0.000077098 0.000060595 0.000151530 14 1 -0.000041685 -0.000063200 -0.000018878 15 8 0.000872451 0.000205850 0.001510902 16 8 0.000712095 0.001297502 -0.000612050 17 1 0.000046484 -0.000127422 -0.000128080 18 1 -0.000022387 -0.000042603 -0.000058838 19 16 0.000923931 -0.000091565 0.000758793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510902 RMS 0.000470915 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020632532 at pt 72 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 8.23420 # 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 -2.931860 0.160540 -0.607598 2 6 0 -1.951029 1.148846 -0.497003 3 6 0 -0.738080 0.861775 0.139479 4 6 0 -0.518645 -0.416909 0.692771 5 6 0 -1.507573 -1.404139 0.578645 6 6 0 -2.705453 -1.115148 -0.078190 7 1 0 0.530290 2.258383 1.213591 8 1 0 -3.868282 0.379022 -1.117525 9 1 0 -2.124355 2.136025 -0.923168 10 6 0 0.369322 1.869956 0.187821 11 6 0 0.811949 -0.703474 1.285766 12 1 0 -1.334340 -2.399461 0.982949 13 1 0 -3.464895 -1.888930 -0.184400 14 1 0 1.016230 -0.091760 2.180990 15 8 0 1.629654 1.325854 -0.241592 16 8 0 1.692564 -1.130966 -1.173868 17 1 0 0.214911 2.721512 -0.505220 18 1 0 0.932055 -1.755702 1.592987 19 16 0 2.035514 -0.291013 -0.032707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421265 1.399558 0.000000 4 C 2.801430 2.432873 1.410431 0.000000 5 C 2.425693 2.805602 2.432972 1.402008 0.000000 6 C 1.399612 2.422856 2.797528 2.421580 1.396376 7 H 4.438936 3.211565 2.170943 2.920395 4.239117 8 H 1.088415 2.157206 3.407531 3.889826 3.410220 9 H 2.157358 1.089120 2.162103 3.421555 3.894692 10 C 3.801657 2.524482 1.498368 2.504638 3.794098 11 C 4.283393 3.774043 2.483258 1.484670 2.524111 12 H 3.411086 3.893718 3.420910 2.163347 1.088180 13 H 2.159526 3.408459 3.886746 3.408323 2.156008 14 H 4.840175 4.185137 2.855626 2.162489 3.264879 15 O 4.722216 3.594142 2.442693 2.919837 4.238849 16 O 4.834661 4.351030 3.406454 2.980548 3.658798 17 H 4.058476 2.676684 2.186882 3.438455 4.600295 18 H 4.841941 4.595283 3.428297 2.169628 2.665384 19 S 5.020876 4.263951 3.008553 2.658175 3.763810 6 7 8 9 10 6 C 0.000000 7 H 4.849685 0.000000 8 H 2.159846 5.321046 0.000000 9 H 3.409076 3.409964 2.483167 0.000000 10 C 4.293699 1.108598 4.678044 2.742902 0.000000 11 C 3.794993 2.976094 5.371422 4.643709 2.832657 12 H 2.157644 5.022504 4.307298 4.982774 4.665041 13 H 1.089390 5.925883 2.485367 4.306170 5.382285 14 H 4.472376 2.587503 5.912723 4.945918 2.870460 15 O 4.977785 2.048357 5.647216 3.900449 1.438360 16 O 4.532474 4.305639 5.762486 5.030403 3.551155 17 H 4.840542 1.807834 4.747066 2.447374 1.108737 18 H 4.053962 4.051942 5.911612 5.551416 3.928938 19 S 4.812280 3.212222 6.039915 4.897748 2.737629 11 12 13 14 15 11 C 0.000000 12 H 2.752204 0.000000 13 H 4.675264 2.482461 0.000000 14 H 1.103336 3.505134 5.376372 0.000000 15 O 2.668264 4.915559 6.024329 2.873120 0.000000 16 O 2.647269 3.927223 5.305935 3.576654 2.628509 17 H 3.910833 5.553304 5.907629 3.971440 2.004710 18 H 1.102721 2.433745 4.744473 1.766787 3.653534 19 S 1.845428 4.102806 5.729821 2.445219 1.680063 16 17 18 19 16 O 0.000000 17 H 4.179969 0.000000 18 H 2.936691 4.996220 0.000000 19 S 1.457870 3.551503 2.450677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8918182 0.8264854 0.6862524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7618642275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000071 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756575107198E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.90D-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=7.58D-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 -0.000494575 0.000099580 0.000479529 2 6 -0.000127006 -0.000291531 -0.000411477 3 6 0.000084676 -0.000353679 -0.000751343 4 6 -0.000116930 -0.000273998 -0.000470833 5 6 -0.000449690 0.000042086 0.000249749 6 6 -0.000713337 0.000195321 0.000841129 7 1 -0.000098280 0.000038859 -0.000175530 8 1 -0.000046350 0.000023728 0.000081652 9 1 0.000000172 -0.000039557 -0.000059156 10 6 -0.000009414 -0.000128253 -0.000844771 11 6 -0.000156522 -0.000432043 -0.000400036 12 1 -0.000045956 0.000013344 0.000040855 13 1 -0.000066530 0.000059486 0.000137534 14 1 -0.000035336 -0.000062962 -0.000018472 15 8 0.000714077 0.000187311 0.001388534 16 8 0.000717538 0.001148807 -0.000551132 17 1 0.000046098 -0.000123861 -0.000109870 18 1 -0.000019821 -0.000040341 -0.000059209 19 16 0.000817186 -0.000062296 0.000632846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388534 RMS 0.000422934 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023306417 at pt 72 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 8.50009 # 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 -2.938633 0.161588 -0.601512 2 6 0 -1.952219 1.145518 -0.502377 3 6 0 -0.737051 0.857100 0.129676 4 6 0 -0.519857 -0.420184 0.686760 5 6 0 -1.513588 -1.403807 0.582267 6 6 0 -2.714905 -1.112463 -0.067125 7 1 0 0.515058 2.269679 1.199679 8 1 0 -3.877486 0.382269 -1.105985 9 1 0 -2.123746 2.131228 -0.932734 10 6 0 0.368130 1.868025 0.176671 11 6 0 0.809918 -0.709384 1.280402 12 1 0 -1.342057 -2.398089 0.989869 13 1 0 -3.479018 -1.882903 -0.163497 14 1 0 1.011032 -0.101343 2.179089 15 8 0 1.637585 1.327136 -0.228286 16 8 0 1.699866 -1.120006 -1.179731 17 1 0 0.217822 2.710367 -0.528628 18 1 0 0.928780 -1.762958 1.583721 19 16 0 2.039580 -0.291146 -0.029486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421845 1.399753 0.000000 4 C 2.801532 2.432515 1.410308 0.000000 5 C 2.425397 2.804979 2.433012 1.402118 0.000000 6 C 1.399582 2.422729 2.798181 2.421948 1.396336 7 H 4.429031 3.201279 2.169807 2.927371 4.241592 8 H 1.088411 2.157208 3.408028 3.889928 3.410026 9 H 2.157134 1.089152 2.162184 3.421246 3.894097 10 C 3.801601 2.523319 1.498534 2.506913 3.796084 11 C 4.283903 3.774701 2.484181 1.484705 2.523549 12 H 3.410791 3.893102 3.420850 2.163330 1.088190 13 H 2.159588 3.408414 3.887408 3.408682 2.156063 14 H 4.837430 4.186381 2.859109 2.161557 3.258829 15 O 4.737042 3.604831 2.447033 2.923182 4.247934 16 O 4.846905 4.350762 3.400303 2.983405 3.675795 17 H 4.057683 2.675541 2.186264 3.438269 4.599815 18 H 4.841075 4.594692 3.428402 2.169362 2.664031 19 S 5.031379 4.268733 3.008900 2.660897 3.773229 6 7 8 9 10 6 C 0.000000 7 H 4.845239 0.000000 8 H 2.159872 5.307810 0.000000 9 H 3.408853 3.395532 2.482836 0.000000 10 C 4.295097 1.108810 4.677385 2.740347 0.000000 11 C 3.795087 2.994708 5.371993 4.644721 2.838386 12 H 2.157494 5.028017 4.307133 4.982183 4.667521 13 H 1.089372 5.920712 2.485571 4.306011 5.383839 14 H 4.466593 2.612849 5.909586 4.949207 2.881217 15 O 4.992173 2.046347 5.663845 3.910297 1.438078 16 O 4.552819 4.307589 5.776602 5.025091 3.541423 17 H 4.840239 1.808204 4.746044 2.445740 1.108864 18 H 4.052762 4.071955 5.910729 5.551139 3.934229 19 S 4.825050 3.223792 6.051777 4.900717 2.738296 11 12 13 14 15 11 C 0.000000 12 H 2.750842 0.000000 13 H 4.675143 2.482392 0.000000 14 H 1.103540 3.496615 5.368633 0.000000 15 O 2.666193 4.923359 6.040544 2.868550 0.000000 16 O 2.648182 3.948919 5.332502 3.576848 2.626334 17 H 3.913805 5.552961 5.907459 3.983294 2.004810 18 H 1.102791 2.431615 4.742978 1.766973 3.651637 19 S 1.844667 4.112634 5.745134 2.443715 1.679273 16 17 18 19 16 O 0.000000 17 H 4.158383 0.000000 18 H 2.940175 4.997812 0.000000 19 S 1.457902 3.546410 2.450009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981318 0.8232544 0.6840335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6602929733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758825326767E-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=8.17D-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=6.79D-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=8.99D-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=5.59D-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 -0.000423834 0.000094504 0.000411352 2 6 -0.000112318 -0.000264252 -0.000370887 3 6 0.000071374 -0.000317708 -0.000653278 4 6 -0.000115161 -0.000248479 -0.000406071 5 6 -0.000414606 0.000054380 0.000252474 6 6 -0.000636132 0.000191213 0.000760608 7 1 -0.000086612 0.000030967 -0.000170484 8 1 -0.000038750 0.000021619 0.000068762 9 1 0.000000774 -0.000036879 -0.000053414 10 6 -0.000002835 -0.000116308 -0.000759329 11 6 -0.000137472 -0.000410678 -0.000376694 12 1 -0.000042842 0.000014983 0.000040376 13 1 -0.000056599 0.000057869 0.000123765 14 1 -0.000030046 -0.000062086 -0.000018005 15 8 0.000574680 0.000168623 0.001260795 16 8 0.000702074 0.001020164 -0.000491048 17 1 0.000045588 -0.000120217 -0.000092834 18 1 -0.000017484 -0.000037391 -0.000058514 19 16 0.000720201 -0.000040323 0.000532426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260795 RMS 0.000378469 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026331817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 8.76599 # 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 -2.945170 0.162709 -0.595697 2 6 0 -1.953341 1.142200 -0.507747 3 6 0 -0.736107 0.852424 0.120158 4 6 0 -0.521152 -0.423451 0.680984 5 6 0 -1.519770 -1.403287 0.586264 6 6 0 -2.724284 -1.109574 -0.055996 7 1 0 0.499918 2.281134 1.185238 8 1 0 -3.886205 0.385530 -1.095132 9 1 0 -2.122991 2.126399 -0.942366 10 6 0 0.366894 1.866035 0.165475 11 6 0 0.807932 -0.715619 1.274804 12 1 0 -1.350093 -2.396438 0.997412 13 1 0 -3.492996 -1.876568 -0.142570 14 1 0 1.006132 -0.111716 2.177171 15 8 0 1.644971 1.328349 -0.214892 16 8 0 1.707744 -1.109167 -1.185591 17 1 0 0.220886 2.698818 -0.552167 18 1 0 0.925546 -1.770684 1.573672 19 16 0 2.043582 -0.291190 -0.026419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.422419 1.399962 0.000000 4 C 2.801671 2.432182 1.410174 0.000000 5 C 2.425106 2.804345 2.433026 1.402244 0.000000 6 C 1.399561 2.422584 2.798805 2.422332 1.396288 7 H 4.419059 3.190901 2.168724 2.934559 4.244157 8 H 1.088407 2.157205 3.408523 3.890066 3.409834 9 H 2.156905 1.089185 2.162271 3.420949 3.893491 10 C 3.801378 2.522035 1.498690 2.509207 3.798030 11 C 4.284391 3.775395 2.485161 1.484739 2.522929 12 H 3.410499 3.892476 3.420769 2.163319 1.088201 13 H 2.159650 3.408350 3.888040 3.409054 2.156111 14 H 4.834965 4.188027 2.862912 2.160636 3.252587 15 O 4.751118 3.615006 2.451183 2.926343 4.256674 16 O 4.859552 4.351054 3.394882 2.987019 3.693619 17 H 4.056804 2.674378 2.185642 3.438001 4.599259 18 H 4.840104 4.594038 3.428482 2.169069 2.662616 19 S 5.041602 4.273369 3.009321 2.663790 3.782806 6 7 8 9 10 6 C 0.000000 7 H 4.840768 0.000000 8 H 2.159907 5.294475 0.000000 9 H 3.408625 3.380871 2.482516 0.000000 10 C 4.296356 1.109017 4.676524 2.737632 0.000000 11 C 3.795099 3.013872 5.372527 4.645774 2.844303 12 H 2.157334 5.033637 4.306965 4.981583 4.669994 13 H 1.089355 5.915481 2.485774 4.305849 5.385232 14 H 4.460802 2.639302 5.906790 4.952987 2.892584 15 O 5.005907 2.044336 5.679580 3.919648 1.437799 16 O 4.573713 4.309735 5.790903 5.020217 3.532008 17 H 4.839841 1.808562 4.744925 2.444111 1.108990 18 H 4.051437 4.092587 5.909713 5.550791 3.939648 19 S 4.837683 3.235408 6.063206 4.903471 2.738928 11 12 13 14 15 11 C 0.000000 12 H 2.749395 0.000000 13 H 4.674905 2.482309 0.000000 14 H 1.103743 3.487633 5.360788 0.000000 15 O 2.664138 4.930936 6.056024 2.864239 0.000000 16 O 2.649166 3.971515 5.359523 3.577056 2.624439 17 H 3.916737 5.552550 5.907186 3.995622 2.004983 18 H 1.102868 2.429439 4.741330 1.767167 3.649731 19 S 1.843950 4.122782 5.760262 2.442196 1.678487 16 17 18 19 16 O 0.000000 17 H 4.136753 0.000000 18 H 2.943292 4.999218 0.000000 19 S 1.457928 3.541014 2.449326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9043095 0.8200459 0.6818371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5572088136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000539 -0.000148 -0.000220 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760840828342E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=6.07D-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=5.83D-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 -0.000361560 0.000089326 0.000353279 2 6 -0.000100099 -0.000238011 -0.000329800 3 6 0.000060361 -0.000283667 -0.000564987 4 6 -0.000111079 -0.000224710 -0.000348914 5 6 -0.000376535 0.000062204 0.000245754 6 6 -0.000562427 0.000183921 0.000681443 7 1 -0.000075430 0.000023387 -0.000165723 8 1 -0.000032204 0.000019676 0.000057999 9 1 0.000001018 -0.000034153 -0.000047524 10 6 0.000005260 -0.000104987 -0.000682000 11 6 -0.000120090 -0.000385633 -0.000349715 12 1 -0.000039165 0.000015992 0.000038565 13 1 -0.000047286 0.000055706 0.000110339 14 1 -0.000025612 -0.000060492 -0.000017600 15 8 0.000453316 0.000150863 0.001134211 16 8 0.000670454 0.000906278 -0.000432218 17 1 0.000045090 -0.000116787 -0.000076848 18 1 -0.000015373 -0.000033803 -0.000056860 19 16 0.000631360 -0.000025110 0.000450599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134211 RMS 0.000337097 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029891383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.03189 # 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 -2.951496 0.163904 -0.590101 2 6 0 -1.954416 1.138903 -0.513066 3 6 0 -0.735239 0.847752 0.110912 4 6 0 -0.522513 -0.426710 0.675424 5 6 0 -1.526063 -1.402603 0.590557 6 6 0 -2.733558 -1.106502 -0.044849 7 1 0 0.484898 2.292787 1.170184 8 1 0 -3.894501 0.388819 -1.084852 9 1 0 -2.122136 2.121564 -0.951976 10 6 0 0.365639 1.863979 0.154177 11 6 0 0.805990 -0.722150 1.269008 12 1 0 -1.358350 -2.394551 1.005430 13 1 0 -3.506782 -1.869963 -0.121706 14 1 0 1.001491 -0.122829 2.175256 15 8 0 1.651838 1.329480 -0.201448 16 8 0 1.716093 -1.098405 -1.191423 17 1 0 0.224129 2.686817 -0.575924 18 1 0 0.922347 -1.778834 1.562909 19 16 0 2.047523 -0.291162 -0.023461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396684 0.000000 3 C 2.422986 1.400183 0.000000 4 C 2.801845 2.431872 1.410028 0.000000 5 C 2.424821 2.803698 2.433015 1.402385 0.000000 6 C 1.399546 2.422424 2.799402 2.422733 1.396231 7 H 4.409031 3.180414 2.167699 2.941994 4.246863 8 H 1.088404 2.157196 3.409019 3.890240 3.409646 9 H 2.156670 1.089217 2.162363 3.420662 3.892874 10 C 3.800998 2.520636 1.498840 2.511527 3.799938 11 C 4.284866 3.776129 2.486194 1.484771 2.522258 12 H 3.410209 3.891841 3.420666 2.163314 1.088213 13 H 2.159711 3.408267 3.888643 3.409437 2.156152 14 H 4.832755 4.190039 2.867015 2.159728 3.246170 15 O 4.764483 3.624706 2.455150 2.929318 4.265044 16 O 4.872514 4.351822 3.390078 2.991261 3.712083 17 H 4.055845 2.673209 2.185015 3.437643 4.598609 18 H 4.839044 4.593325 3.428533 2.168753 2.661153 19 S 5.051570 4.277887 3.009808 2.666814 3.792471 6 7 8 9 10 6 C 0.000000 7 H 4.836315 0.000000 8 H 2.159949 5.281044 0.000000 9 H 3.408391 3.365934 2.482205 0.000000 10 C 4.297487 1.109221 4.675477 2.734767 0.000000 11 C 3.795043 3.033597 5.373037 4.646870 2.850407 12 H 2.157163 5.039429 4.306796 4.980974 4.672457 13 H 1.089337 5.910244 2.485975 4.305681 5.386472 14 H 4.455005 2.666878 5.904305 4.957210 2.904562 15 O 5.018987 2.042323 5.694481 3.928558 1.437520 16 O 4.595007 4.311985 5.805338 5.015729 3.522795 17 H 4.839341 1.808910 4.743724 2.442516 1.109114 18 H 4.050008 4.113842 5.908586 5.550372 3.945192 19 S 4.850152 3.247057 6.074255 4.906062 2.739511 11 12 13 14 15 11 C 0.000000 12 H 2.747866 0.000000 13 H 4.674566 2.482214 0.000000 14 H 1.103944 3.478227 5.352853 0.000000 15 O 2.662120 4.938238 6.070762 2.860223 0.000000 16 O 2.650203 3.994791 5.386838 3.577280 2.622748 17 H 3.919616 5.552046 5.906797 4.008415 2.005230 18 H 1.102950 2.427235 4.739559 1.767366 3.647839 19 S 1.843266 4.133139 5.775169 2.440671 1.677715 16 17 18 19 16 O 0.000000 17 H 4.114936 0.000000 18 H 2.946076 5.000415 0.000000 19 S 1.457952 3.535299 2.448624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103737 0.8168722 0.6796680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4535053704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000527 -0.000158 -0.000238 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762636186132E-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=8.67D-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=2.14D-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 -0.000306893 0.000084000 0.000304001 2 6 -0.000090273 -0.000212726 -0.000288800 3 6 0.000051147 -0.000251076 -0.000485822 4 6 -0.000105072 -0.000202142 -0.000298733 5 6 -0.000336513 0.000066343 0.000231546 6 6 -0.000492288 0.000173687 0.000604402 7 1 -0.000064865 0.000016075 -0.000161656 8 1 -0.000026561 0.000017858 0.000049080 9 1 0.000000917 -0.000031355 -0.000041587 10 6 0.000014414 -0.000093670 -0.000612140 11 6 -0.000104225 -0.000357332 -0.000320354 12 1 -0.000035071 0.000016432 0.000035738 13 1 -0.000038606 0.000053003 0.000097364 14 1 -0.000021871 -0.000058191 -0.000017311 15 8 0.000348336 0.000134808 0.001013101 16 8 0.000626525 0.000803468 -0.000375126 17 1 0.000044732 -0.000113880 -0.000061699 18 1 -0.000013470 -0.000029694 -0.000054381 19 16 0.000549637 -0.000015609 0.000382377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013101 RMS 0.000298556 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034262229 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.29781 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957635 0.165175 -0.584669 2 6 0 -1.955470 1.135644 -0.518282 3 6 0 -0.734437 0.843092 0.101924 4 6 0 -0.523918 -0.429956 0.670052 5 6 0 -1.532406 -1.401780 0.595060 6 6 0 -2.742696 -1.103277 -0.033731 7 1 0 0.470006 2.304713 1.154407 8 1 0 -3.902440 0.392147 -1.075022 9 1 0 -2.121241 2.116752 -0.961468 10 6 0 0.364384 1.861858 0.142705 11 6 0 0.804091 -0.728942 1.263047 12 1 0 -1.366725 -2.392470 1.013772 13 1 0 -3.520321 -1.863139 -0.100991 14 1 0 0.997076 -0.134619 2.173359 15 8 0 1.658220 1.330523 -0.187957 16 8 0 1.724810 -1.087693 -1.197202 17 1 0 0.227584 2.674294 -0.600023 18 1 0 0.919181 -1.787354 1.551512 19 16 0 2.051402 -0.291079 -0.020580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396622 0.000000 3 C 2.423549 1.400415 0.000000 4 C 2.802050 2.431580 1.409872 0.000000 5 C 2.424538 2.803041 2.432980 1.402539 0.000000 6 C 1.399536 2.422248 2.799975 2.423148 1.396167 7 H 4.398947 3.169786 2.166735 2.949728 4.249779 8 H 1.088402 2.157183 3.409515 3.890443 3.409458 9 H 2.156429 1.089250 2.162460 3.420382 3.892245 10 C 3.800476 2.519129 1.498985 2.513879 3.801813 11 C 4.285334 3.776903 2.487282 1.484805 2.521535 12 H 3.409921 3.891196 3.420544 2.163315 1.088226 13 H 2.159773 3.408166 3.889217 3.409832 2.156187 14 H 4.830769 4.192377 2.871393 2.158837 3.239600 15 O 4.777188 3.633984 2.458948 2.932096 4.273019 16 O 4.885710 4.353001 3.385787 2.996003 3.730993 17 H 4.054816 2.672049 2.184379 3.437180 4.597844 18 H 4.837906 4.592557 3.428557 2.168417 2.659651 19 S 5.061306 4.282320 3.010357 2.669931 3.802151 6 7 8 9 10 6 C 0.000000 7 H 4.831927 0.000000 8 H 2.159997 5.267499 0.000000 9 H 3.408150 3.350644 2.481900 0.000000 10 C 4.298500 1.109422 4.674259 2.731758 0.000000 11 C 3.794925 3.053928 5.373532 4.648011 2.856704 12 H 2.156983 5.045482 4.306623 4.980356 4.674913 13 H 1.089319 5.905059 2.486176 4.305506 5.387572 14 H 4.449206 2.695626 5.902094 4.961825 2.917152 15 O 5.031423 2.040304 5.708622 3.937105 1.437242 16 O 4.616547 4.314280 5.819862 5.011600 3.513682 17 H 4.838728 1.809249 4.742458 2.440998 1.109238 18 H 4.048493 4.135753 5.907362 5.549889 3.950859 19 S 4.862428 3.258764 6.084971 4.908550 2.740042 11 12 13 14 15 11 C 0.000000 12 H 2.746253 0.000000 13 H 4.674135 2.482109 0.000000 14 H 1.104143 3.468442 5.344841 0.000000 15 O 2.660140 4.945211 6.084761 2.856495 0.000000 16 O 2.651274 4.018511 5.414276 3.577517 2.621216 17 H 3.922424 5.551419 5.906278 4.021660 2.005551 18 H 1.103037 2.425014 4.737687 1.767567 3.645968 19 S 1.842609 4.143588 5.789813 2.439150 1.676961 16 17 18 19 16 O 0.000000 17 H 4.092780 0.000000 18 H 2.948557 5.001370 0.000000 19 S 1.457976 3.529235 2.447904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163430 0.8137451 0.6775297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3499932184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000067 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764225317326E-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=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.18D-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 -0.000258970 0.000078571 0.000262210 2 6 -0.000082472 -0.000188424 -0.000248539 3 6 0.000043452 -0.000219716 -0.000415080 4 6 -0.000097527 -0.000180529 -0.000254826 5 6 -0.000295643 0.000067447 0.000211745 6 6 -0.000425935 0.000160910 0.000530254 7 1 -0.000054951 0.000008888 -0.000158672 8 1 -0.000021687 0.000016152 0.000041729 9 1 0.000000535 -0.000028482 -0.000035721 10 6 0.000024417 -0.000082044 -0.000549123 11 6 -0.000089744 -0.000326504 -0.000289615 12 1 -0.000030726 0.000016359 0.000032194 13 1 -0.000030602 0.000049795 0.000084955 14 1 -0.000018704 -0.000055257 -0.000017140 15 8 0.000257693 0.000120993 0.000899968 16 8 0.000573552 0.000709480 -0.000320396 17 1 0.000044630 -0.000111800 -0.000047089 18 1 -0.000011746 -0.000025215 -0.000051227 19 16 0.000474429 -0.000010624 0.000324372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899968 RMS 0.000262716 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039780292 at pt 72 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 = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 9.56372 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963611 0.166522 -0.579345 2 6 0 -1.956531 1.132441 -0.523341 3 6 0 -0.733697 0.838458 0.093177 4 6 0 -0.525347 -0.433178 0.664843 5 6 0 -1.538738 -1.400844 0.599688 6 6 0 -2.751659 -1.099931 -0.022691 7 1 0 0.455233 2.317016 1.137763 8 1 0 -3.910082 0.395525 -1.065516 9 1 0 -2.120369 2.111997 -0.970737 10 6 0 0.363150 1.859675 0.130976 11 6 0 0.802237 -0.735958 1.256953 12 1 0 -1.375110 -2.390240 1.022287 13 1 0 -3.533551 -1.856155 -0.080519 14 1 0 0.992859 -0.147008 2.171484 15 8 0 1.664155 1.331472 -0.174396 16 8 0 1.733788 -1.077011 -1.202901 17 1 0 0.231298 2.661156 -0.624625 18 1 0 0.916041 -1.796182 1.539562 19 16 0 2.055215 -0.290959 -0.017752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396548 0.000000 3 C 2.424108 1.400659 0.000000 4 C 2.802281 2.431303 1.409706 0.000000 5 C 2.424257 2.802371 2.432924 1.402706 0.000000 6 C 1.399533 2.422058 2.800527 2.423578 1.396095 7 H 4.388802 3.158970 2.165837 2.957831 4.252991 8 H 1.088399 2.157165 3.410013 3.890672 3.409270 9 H 2.156181 1.089283 2.162563 3.420108 3.891605 10 C 3.799823 2.517522 1.499128 2.516271 3.803664 11 C 4.285799 3.777720 2.488424 1.484839 2.520761 12 H 3.409633 3.890540 3.420401 2.163320 1.088240 13 H 2.159834 3.408048 3.889768 3.410238 2.156216 14 H 4.828977 4.194994 2.876021 2.157964 3.232898 15 O 4.789291 3.642903 2.462590 2.934660 4.280570 16 O 4.899057 4.354531 3.381911 3.001113 3.750150 17 H 4.053725 2.670922 2.183731 3.436589 4.596936 18 H 4.836701 4.591740 3.428555 2.168066 2.658118 19 S 5.070828 4.286700 3.010966 2.673100 3.811769 6 7 8 9 10 6 C 0.000000 7 H 4.827664 0.000000 8 H 2.160051 5.253813 0.000000 9 H 3.407903 3.334896 2.481599 0.000000 10 C 4.299409 1.109622 4.672884 2.728608 0.000000 11 C 3.794752 3.074942 5.374018 4.649202 2.863203 12 H 2.156795 5.051905 4.306448 4.979729 4.677367 13 H 1.089300 5.899998 2.486375 4.305323 5.388544 14 H 4.443409 2.725626 5.900114 4.966774 2.930356 15 O 5.043228 2.038272 5.722081 3.945378 1.436964 16 O 4.638174 4.316577 5.834425 5.007814 3.504569 17 H 4.837988 1.809583 4.741149 2.439612 1.109364 18 H 4.046902 4.158388 5.906054 5.549347 3.956652 19 S 4.874475 3.270580 6.095396 4.910997 2.740517 11 12 13 14 15 11 C 0.000000 12 H 2.744550 0.000000 13 H 4.673621 2.481995 0.000000 14 H 1.104339 3.458326 5.336768 0.000000 15 O 2.658181 4.951799 6.098026 2.853015 0.000000 16 O 2.652355 4.042435 5.441660 3.577758 2.619821 17 H 3.925136 5.550627 5.905611 4.035342 2.005953 18 H 1.103130 2.422777 4.735728 1.767768 3.644111 19 S 1.841969 4.154009 5.804144 2.437638 1.676230 16 17 18 19 16 O 0.000000 17 H 4.070108 0.000000 18 H 2.950766 5.002044 0.000000 19 S 1.458002 3.522777 2.447170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9222326 0.8106774 0.6754260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2474616568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765621964150E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=9.12D-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=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-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=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 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 -0.000217004 0.000073082 0.000226667 2 6 -0.000076125 -0.000165204 -0.000209710 3 6 0.000037097 -0.000189521 -0.000352101 4 6 -0.000088858 -0.000159877 -0.000216468 5 6 -0.000255029 0.000066112 0.000188219 6 6 -0.000363731 0.000146137 0.000459741 7 1 -0.000045653 0.000001603 -0.000157127 8 1 -0.000017458 0.000014550 0.000035679 9 1 -0.000000042 -0.000025547 -0.000030051 10 6 0.000035207 -0.000070030 -0.000492278 11 6 -0.000076562 -0.000294048 -0.000258323 12 1 -0.000026302 0.000015832 0.000028216 13 1 -0.000023334 0.000046143 0.000073225 14 1 -0.000016011 -0.000051805 -0.000017059 15 8 0.000179208 0.000109754 0.000795979 16 8 0.000514477 0.000623187 -0.000268749 17 1 0.000044880 -0.000110833 -0.000032648 18 1 -0.000010179 -0.000020541 -0.000047551 19 16 0.000405418 -0.000008996 0.000274341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795979 RMS 0.000229563 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 = 0.000000062 at pt 48 Maximum DWI gradient std dev = 0.047036247 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 9.82964 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969443 0.167946 -0.574073 2 6 0 -1.957630 1.129316 -0.528184 3 6 0 -0.733010 0.833864 0.084658 4 6 0 -0.526775 -0.436367 0.659772 5 6 0 -1.544994 -1.399822 0.604358 6 6 0 -2.760408 -1.096500 -0.011779 7 1 0 0.440565 2.329825 1.120080 8 1 0 -3.917485 0.398961 -1.056211 9 1 0 -2.119588 2.107341 -0.979673 10 6 0 0.361956 1.857433 0.118896 11 6 0 0.800431 -0.743154 1.250758 12 1 0 -1.383397 -2.387907 1.030826 13 1 0 -3.546407 -1.849079 -0.060388 14 1 0 0.988816 -0.159913 2.169635 15 8 0 1.669682 1.332324 -0.160720 16 8 0 1.742915 -1.066348 -1.208494 17 1 0 0.235327 2.647286 -0.649916 18 1 0 0.912924 -1.805256 1.527151 19 16 0 2.058959 -0.290820 -0.014956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396461 0.000000 3 C 2.424666 1.400914 0.000000 4 C 2.802533 2.431038 1.409530 0.000000 5 C 2.423974 2.801688 2.432851 1.402885 0.000000 6 C 1.399534 2.421856 2.801062 2.424020 1.396016 7 H 4.378588 3.147909 2.165012 2.966387 4.256605 8 H 1.088397 2.157142 3.410514 3.890923 3.409080 9 H 2.155926 1.089315 2.162670 3.419837 3.890952 10 C 3.799051 2.515819 1.499272 2.518712 3.805502 11 C 4.286264 3.778581 2.489622 1.484877 2.519933 12 H 3.409344 3.889873 3.420241 2.163328 1.088256 13 H 2.159896 3.407915 3.890299 3.410654 2.156240 14 H 4.827343 4.197842 2.880869 2.157112 3.226091 15 O 4.800845 3.651525 2.466090 2.936988 4.287669 16 O 4.912463 4.356351 3.378351 3.006458 3.769348 17 H 4.052583 2.669852 2.183065 3.435840 4.595849 18 H 4.835436 4.590881 3.428533 2.167703 2.656555 19 S 5.080148 4.291057 3.011632 2.676278 3.821244 6 7 8 9 10 6 C 0.000000 7 H 4.823592 0.000000 8 H 2.160109 5.239950 0.000000 9 H 3.407649 3.318561 2.481300 0.000000 10 C 4.300227 1.109821 4.671363 2.725320 0.000000 11 C 3.794526 3.096738 5.374501 4.650447 2.869918 12 H 2.156598 5.058834 4.306270 4.979090 4.679828 13 H 1.089281 5.895141 2.486574 4.305132 5.389404 14 H 4.437617 2.756981 5.898323 4.971998 2.944176 15 O 5.054411 2.036219 5.734937 3.953468 1.436688 16 O 4.659716 4.318839 5.848970 5.004358 3.495355 17 H 4.837105 1.809915 4.739819 2.438423 1.109493 18 H 4.045245 4.181833 5.904675 5.548758 3.962580 19 S 4.886248 3.282573 6.105562 4.913462 2.740935 11 12 13 14 15 11 C 0.000000 12 H 2.742751 0.000000 13 H 4.673026 2.481873 0.000000 14 H 1.104534 3.447932 5.328652 0.000000 15 O 2.656215 4.957942 6.110563 2.849720 0.000000 16 O 2.653423 4.066313 5.468797 3.577996 2.618553 17 H 3.927721 5.549624 5.904774 4.049442 2.006443 18 H 1.103226 2.420519 4.733691 1.767965 3.642252 19 S 1.841339 4.164282 5.818106 2.436141 1.675524 16 17 18 19 16 O 0.000000 17 H 4.046716 0.000000 18 H 2.952732 5.002388 0.000000 19 S 1.458033 3.515861 2.446426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280542 0.8076831 0.6733615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1467340473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766840140105E-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=6.56D-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=7.65D-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=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.18D-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 -0.000180275 0.000067676 0.000196202 2 6 -0.000070706 -0.000143267 -0.000173081 3 6 0.000032029 -0.000160614 -0.000296254 4 6 -0.000079431 -0.000140208 -0.000182983 5 6 -0.000215880 0.000062872 0.000162738 6 6 -0.000306093 0.000129953 0.000393695 7 1 -0.000036889 -0.000006069 -0.000157332 8 1 -0.000013769 0.000013050 0.000030680 9 1 -0.000000708 -0.000022587 -0.000024707 10 6 0.000046755 -0.000057698 -0.000440911 11 6 -0.000064634 -0.000260976 -0.000227224 12 1 -0.000021968 0.000014918 0.000024070 13 1 -0.000016882 0.000042135 0.000062292 14 1 -0.000013716 -0.000047971 -0.000017026 15 8 0.000110765 0.000101346 0.000701420 16 8 0.000452065 0.000544205 -0.000220995 17 1 0.000045558 -0.000111235 -0.000017944 18 1 -0.000008749 -0.000015852 -0.000043515 19 16 0.000342529 -0.000009677 0.000230875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701420 RMS 0.000199197 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056724535 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 10.09556 # 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 -2.975144 0.169445 -0.568803 2 6 0 -1.958791 1.126292 -0.532751 3 6 0 -0.732370 0.829328 0.076357 4 6 0 -0.528181 -0.439507 0.654819 5 6 0 -1.551111 -1.398742 0.608986 6 6 0 -2.768899 -1.093026 -0.001051 7 1 0 0.425991 2.343278 1.101156 8 1 0 -3.924691 0.402462 -1.046994 9 1 0 -2.118960 2.102827 -0.988162 10 6 0 0.360828 1.855133 0.106364 11 6 0 0.798676 -0.750490 1.244500 12 1 0 -1.391482 -2.385521 1.039244 13 1 0 -3.558818 -1.841987 -0.040705 14 1 0 0.984927 -0.173242 2.167817 15 8 0 1.674834 1.333077 -0.146876 16 8 0 1.752069 -1.055691 -1.213960 17 1 0 0.239740 2.632541 -0.676096 18 1 0 0.909829 -1.814508 1.514377 19 16 0 2.062623 -0.290682 -0.012175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396363 0.000000 3 C 2.425225 1.401181 0.000000 4 C 2.802803 2.430780 1.409345 0.000000 5 C 2.423689 2.800993 2.432762 1.403075 0.000000 6 C 1.399541 2.421642 2.801587 2.424473 1.395928 7 H 4.368299 3.136541 2.164268 2.975492 4.260737 8 H 1.088395 2.157114 3.411019 3.891191 3.408884 9 H 2.155662 1.089346 2.162784 3.419566 3.890285 10 C 3.798171 2.514022 1.499419 2.521213 3.807341 11 C 4.286731 3.779490 2.490880 1.484918 2.519049 12 H 3.409054 3.889194 3.420064 2.163340 1.088272 13 H 2.159959 3.407767 3.890815 3.411080 2.156259 14 H 4.825835 4.200872 2.885907 2.156283 3.219207 15 O 4.811897 3.659902 2.469458 2.939055 4.294285 16 O 4.925824 4.358392 3.375004 3.011903 3.788380 17 H 4.051399 2.668871 2.182374 3.434897 4.594543 18 H 4.834121 4.589990 3.428496 2.167335 2.654962 19 S 5.089268 4.295414 3.012349 2.679421 3.830498 6 7 8 9 10 6 C 0.000000 7 H 4.819789 0.000000 8 H 2.160171 5.225874 0.000000 9 H 3.407387 3.301491 2.481001 0.000000 10 C 4.300973 1.110020 4.669707 2.721891 0.000000 11 C 3.794248 3.119429 5.374983 4.651752 2.876861 12 H 2.156393 5.066417 4.306087 4.978440 4.682307 13 H 1.089260 5.890585 2.486772 4.304931 5.390172 14 H 4.431839 2.789811 5.896677 4.977430 2.958613 15 O 5.064978 2.034133 5.747255 3.961458 1.436413 16 O 4.680993 4.321023 5.863421 5.001209 3.485929 17 H 4.836057 1.810246 4.738492 2.437509 1.109626 18 H 4.043525 4.206190 5.903234 5.548133 3.968648 19 S 4.897702 3.294816 6.115492 4.916002 2.741291 11 12 13 14 15 11 C 0.000000 12 H 2.740848 0.000000 13 H 4.672351 2.481746 0.000000 14 H 1.104726 3.437321 5.320516 0.000000 15 O 2.654210 4.963581 6.122370 2.846537 0.000000 16 O 2.654456 4.089901 5.495481 3.578218 2.617412 17 H 3.930139 5.548353 5.903742 4.063934 2.007031 18 H 1.103324 2.418231 4.731579 1.768156 3.640368 19 S 1.840711 4.174287 5.831635 2.434663 1.674849 16 17 18 19 16 O 0.000000 17 H 4.022374 0.000000 18 H 2.954488 5.002343 0.000000 19 S 1.458071 3.508408 2.445678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9338149 0.8047776 0.6713426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0487046175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000475 -0.000188 -0.000333 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767894526170E-01 A.U. after 14 cycles NFock= 13 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=9.52D-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 -0.000148263 0.000062318 0.000169818 2 6 -0.000065568 -0.000122829 -0.000139389 3 6 0.000028154 -0.000133087 -0.000247105 4 6 -0.000069685 -0.000121771 -0.000153769 5 6 -0.000179210 0.000058285 0.000137022 6 6 -0.000253608 0.000113146 0.000332898 7 1 -0.000028558 -0.000014461 -0.000159526 8 1 -0.000010540 0.000011646 0.000026518 9 1 -0.000001363 -0.000019649 -0.000019820 10 6 0.000059012 -0.000045201 -0.000394336 11 6 -0.000053943 -0.000228322 -0.000197058 12 1 -0.000017891 0.000013704 0.000020002 13 1 -0.000011327 0.000037874 0.000052281 14 1 -0.000011759 -0.000043911 -0.000016991 15 8 0.000050457 0.000095895 0.000616118 16 8 0.000389022 0.000472665 -0.000177819 17 1 0.000046700 -0.000113210 -0.000002525 18 1 -0.000007437 -0.000011328 -0.000039287 19 16 0.000285806 -0.000011763 0.000192969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616118 RMS 0.000171822 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069865205 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 10.36148 # 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 -2.980718 0.171016 -0.563493 2 6 0 -1.960032 1.123393 -0.536984 3 6 0 -0.731766 0.824868 0.068272 4 6 0 -0.529540 -0.442584 0.649972 5 6 0 -1.557029 -1.397631 0.613501 6 6 0 -2.777084 -1.089552 0.009435 7 1 0 0.411513 2.357506 1.080780 8 1 0 -3.931731 0.406030 -1.037775 9 1 0 -2.118536 2.098502 -0.996095 10 6 0 0.359796 1.852771 0.093282 11 6 0 0.796978 -0.757918 1.238219 12 1 0 -1.399267 -2.383130 1.047410 13 1 0 -3.570712 -1.834960 -0.021581 14 1 0 0.981178 -0.186896 2.166035 15 8 0 1.679636 1.333729 -0.132809 16 8 0 1.761122 -1.045027 -1.219281 17 1 0 0.244615 2.616763 -0.703352 18 1 0 0.906758 -1.823870 1.501349 19 16 0 2.066198 -0.290561 -0.009396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396254 0.000000 3 C 2.425785 1.401459 0.000000 4 C 2.803084 2.430526 1.409151 0.000000 5 C 2.423399 2.800284 2.432661 1.403274 0.000000 6 C 1.399552 2.421420 2.802105 2.424935 1.395831 7 H 4.357936 3.124807 2.163617 2.985244 4.265508 8 H 1.088393 2.157081 3.411530 3.891470 3.408683 9 H 2.155389 1.089378 2.162903 3.419293 3.889606 10 C 3.797195 2.512137 1.499573 2.523783 3.809194 11 C 4.287199 3.780447 2.492198 1.484964 2.518105 12 H 3.408762 3.888504 3.419872 2.163354 1.088290 13 H 2.160023 3.407607 3.891321 3.411513 2.156272 14 H 4.824422 4.204032 2.891100 2.155479 3.212279 15 O 4.822478 3.668076 2.472698 2.940833 4.300385 16 O 4.939015 4.360568 3.371764 3.017313 3.807039 17 H 4.050187 2.668014 2.181653 3.433716 4.592971 18 H 4.832765 4.589079 3.428453 2.166966 2.653337 19 S 5.098181 4.299784 3.013108 2.682487 3.839450 6 7 8 9 10 6 C 0.000000 7 H 4.816341 0.000000 8 H 2.160237 5.211554 0.000000 9 H 3.407119 3.283541 2.480700 0.000000 10 C 4.301664 1.110218 4.667928 2.718319 0.000000 11 C 3.793917 3.143125 5.375464 4.653119 2.884043 12 H 2.156181 5.074807 4.305901 4.977779 4.684818 13 H 1.089239 5.886433 2.486970 4.304720 5.390867 14 H 4.426087 2.824230 5.895137 4.983005 2.973661 15 O 5.074927 2.032007 5.759083 3.969415 1.436141 16 O 4.701813 4.323072 5.877677 4.998333 3.476171 17 H 4.834822 1.810579 4.737198 2.436960 1.109764 18 H 4.041748 4.231554 5.901744 5.547489 3.974859 19 S 4.908781 3.307375 6.125191 4.918659 2.741574 11 12 13 14 15 11 C 0.000000 12 H 2.738834 0.000000 13 H 4.671599 2.481614 0.000000 14 H 1.104916 3.426556 5.312390 0.000000 15 O 2.652130 4.968662 6.133443 2.843383 0.000000 16 O 2.655431 4.112964 5.521498 3.578416 2.616399 17 H 3.932337 5.546751 5.902488 4.078776 2.007730 18 H 1.103423 2.415902 4.729395 1.768340 3.638440 19 S 1.840077 4.183914 5.844662 2.433210 1.674211 16 17 18 19 16 O 0.000000 17 H 3.996833 0.000000 18 H 2.956072 5.001835 0.000000 19 S 1.458119 3.500325 2.444930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9395174 0.8019776 0.6693784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9543595925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000459 -0.000194 -0.000365 Rot= 1.000000 0.000240 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768800759407E-01 A.U. after 14 cycles NFock= 13 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=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=6.38D-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=6.46D-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=5.42D-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 -0.000120557 0.000057112 0.000146714 2 6 -0.000060312 -0.000104191 -0.000109384 3 6 0.000025467 -0.000107145 -0.000204307 4 6 -0.000060015 -0.000104749 -0.000128379 5 6 -0.000146046 0.000052878 0.000112596 6 6 -0.000206810 0.000096479 0.000278175 7 1 -0.000020557 -0.000023883 -0.000163847 8 1 -0.000007708 0.000010331 0.000023007 9 1 -0.000001913 -0.000016807 -0.000015504 10 6 0.000071809 -0.000032756 -0.000351916 11 6 -0.000044503 -0.000197146 -0.000168566 12 1 -0.000014211 0.000012294 0.000016222 13 1 -0.000006742 0.000033494 0.000043314 14 1 -0.000010091 -0.000039790 -0.000016915 15 8 -0.000003287 0.000093428 0.000539684 16 8 0.000327969 0.000408883 -0.000139843 17 1 0.000048300 -0.000116876 0.000014017 18 1 -0.000006245 -0.000007144 -0.000035040 19 16 0.000235450 -0.000014411 0.000159973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539684 RMS 0.000147734 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 = 0.000000074 at pt 80 Maximum DWI gradient std dev = 0.087711972 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 10.62739 # 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 -2.986158 0.172652 -0.558119 2 6 0 -1.961362 1.120642 -0.540836 3 6 0 -0.731190 0.820503 0.060408 4 6 0 -0.530831 -0.445584 0.645231 5 6 0 -1.562693 -1.396516 0.617842 6 6 0 -2.784920 -1.086120 0.019624 7 1 0 0.397150 2.372611 1.058745 8 1 0 -3.938614 0.409662 -1.028491 9 1 0 -2.118351 2.094407 -1.003379 10 6 0 0.358893 1.850338 0.079567 11 6 0 0.795345 -0.765395 1.231960 12 1 0 -1.406671 -2.380779 1.055220 13 1 0 -3.582023 -1.828077 -0.003128 14 1 0 0.977564 -0.200774 2.164298 15 8 0 1.684106 1.334282 -0.118471 16 8 0 1.769941 -1.034336 -1.224445 17 1 0 0.250034 2.599788 -0.731832 18 1 0 0.903717 -1.833275 1.488178 19 16 0 2.069671 -0.290475 -0.006611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396135 0.000000 3 C 2.426349 1.401749 0.000000 4 C 2.803373 2.430275 1.408949 0.000000 5 C 2.423102 2.799563 2.432551 1.403482 0.000000 6 C 1.399568 2.421190 2.802620 2.425405 1.395725 7 H 4.347510 3.112662 2.163069 2.995724 4.271030 8 H 1.088392 2.157042 3.412047 3.891758 3.408474 9 H 2.155108 1.089408 2.163028 3.419019 3.888914 10 C 3.796135 2.510167 1.499736 2.526428 3.811075 11 C 4.287666 3.781451 2.493575 1.485016 2.517101 12 H 3.408468 3.887804 3.419668 2.163369 1.088309 13 H 2.160089 3.407435 3.891819 3.411954 2.156279 14 H 4.823079 4.207276 2.896411 2.154704 3.205344 15 O 4.832602 3.676067 2.475807 2.942296 4.305940 16 O 4.951898 4.362782 3.368521 3.022560 3.825134 17 H 4.048963 2.667325 2.180894 3.432250 4.591083 18 H 4.831377 4.588158 3.428408 2.166604 2.651683 19 S 5.106863 4.304168 3.013898 2.685435 3.848030 6 7 8 9 10 6 C 0.000000 7 H 4.813331 0.000000 8 H 2.160305 5.196978 0.000000 9 H 3.406846 3.264583 2.480394 0.000000 10 C 4.302317 1.110416 4.666038 2.714605 0.000000 11 C 3.793536 3.167908 5.375943 4.654549 2.891462 12 H 2.155962 5.084142 4.305711 4.977108 4.687372 13 H 1.089216 5.882786 2.487168 4.304500 5.391511 14 H 4.420378 2.860321 5.893670 4.988659 2.989300 15 O 5.084251 2.029833 5.770446 3.977377 1.435870 16 O 4.721985 4.324905 5.891615 4.995669 3.465955 17 H 4.833378 1.810917 4.735972 2.436882 1.109907 18 H 4.039918 4.257992 5.900217 5.546840 3.981208 19 S 4.919429 3.320291 6.134649 4.921456 2.741763 11 12 13 14 15 11 C 0.000000 12 H 2.736709 0.000000 13 H 4.670769 2.481479 0.000000 14 H 1.105103 3.415706 5.304307 0.000000 15 O 2.649944 4.973141 6.143771 2.840182 0.000000 16 O 2.656331 4.135292 5.546634 3.578584 2.615511 17 H 3.934247 5.544751 5.900987 4.093900 2.008552 18 H 1.103521 2.413525 4.727143 1.768516 3.636446 19 S 1.839433 4.193066 5.857121 2.431787 1.673621 16 17 18 19 16 O 0.000000 17 H 3.969842 0.000000 18 H 2.957528 5.000779 0.000000 19 S 1.458180 3.491510 2.444192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451597 0.7993006 0.6674801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8647549399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000441 -0.000199 -0.000400 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769575556888E-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=9.87D-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=6.41D-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 -0.000096898 0.000052070 0.000126342 2 6 -0.000054659 -0.000087600 -0.000083646 3 6 0.000023889 -0.000083054 -0.000167661 4 6 -0.000050788 -0.000089375 -0.000106501 5 6 -0.000117166 0.000047174 0.000090708 6 6 -0.000166249 0.000080762 0.000230250 7 1 -0.000012801 -0.000034581 -0.000170228 8 1 -0.000005263 0.000009107 0.000020009 9 1 -0.000002292 -0.000014151 -0.000011838 10 6 0.000084879 -0.000020571 -0.000313277 11 6 -0.000036352 -0.000168446 -0.000142490 12 1 -0.000011043 0.000010800 0.000012899 13 1 -0.000003164 0.000029164 0.000035502 14 1 -0.000008676 -0.000035772 -0.000016761 15 8 -0.000051683 0.000093896 0.000471711 16 8 0.000271354 0.000353181 -0.000107554 17 1 0.000050286 -0.000122165 0.000031941 18 1 -0.000005170 -0.000003452 -0.000030962 19 16 0.000191796 -0.000016987 0.000131555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471711 RMS 0.000127285 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 = 0.000000086 at pt 15 Maximum DWI gradient std dev = 0.111595179 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 10.89329 # 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 -2.991447 0.174344 -0.552674 2 6 0 -1.962774 1.118057 -0.544272 3 6 0 -0.730629 0.816248 0.052778 4 6 0 -0.532036 -0.448493 0.640602 5 6 0 -1.568064 -1.395418 0.621970 6 6 0 -2.792366 -1.082766 0.029465 7 1 0 0.382948 2.388638 1.034884 8 1 0 -3.945332 0.413346 -1.019123 9 1 0 -2.118412 2.090576 -1.009953 10 6 0 0.358157 1.847813 0.065168 11 6 0 0.793785 -0.772877 1.225769 12 1 0 -1.413636 -2.378503 1.062602 13 1 0 -3.592695 -1.821407 0.014560 14 1 0 0.974083 -0.214780 2.162617 15 8 0 1.688246 1.334738 -0.103835 16 8 0 1.778404 -1.023597 -1.229449 17 1 0 0.256075 2.581469 -0.761604 18 1 0 0.900717 -1.842660 1.474973 19 16 0 2.073026 -0.290433 -0.003816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.426914 1.402048 0.000000 4 C 2.803666 2.430024 1.408740 0.000000 5 C 2.422801 2.798834 2.432435 1.403698 0.000000 6 C 1.399588 2.420954 2.803133 2.425878 1.395611 7 H 4.337048 3.100084 2.162637 3.006986 4.277385 8 H 1.088390 2.156997 3.412567 3.892049 3.408258 9 H 2.154818 1.089438 2.163157 3.418742 3.888214 10 C 3.795007 2.508123 1.499912 2.529148 3.812991 11 C 4.288131 3.782498 2.495008 1.485074 2.516040 12 H 3.408172 3.887097 3.419455 2.163386 1.088329 13 H 2.160157 3.407255 3.892314 3.412398 2.156281 14 H 4.821789 4.210561 2.901807 2.153960 3.198438 15 O 4.842262 3.683868 2.478773 2.943425 4.310928 16 O 4.964329 4.364924 3.365172 3.027535 3.842506 17 H 4.047753 2.666852 2.180094 3.430448 4.588833 18 H 4.829969 4.587240 3.428370 2.166254 2.650003 19 S 5.115287 4.308552 3.014703 2.688235 3.856182 6 7 8 9 10 6 C 0.000000 7 H 4.810835 0.000000 8 H 2.160375 5.182155 0.000000 9 H 3.406568 3.244534 2.480085 0.000000 10 C 4.302949 1.110610 4.664054 2.710759 0.000000 11 C 3.793106 3.193806 5.376420 4.656039 2.899100 12 H 2.155737 5.094518 4.305518 4.976430 4.689975 13 H 1.089192 5.879735 2.487364 4.304271 5.392122 14 H 4.414734 2.898104 5.892254 4.994335 3.005486 15 O 5.092934 2.027607 5.781342 3.985346 1.435599 16 O 4.741339 4.326413 5.905099 4.993138 3.455160 17 H 4.831708 1.811257 4.734859 2.437384 1.110056 18 H 4.038043 4.285516 5.898667 5.546201 3.987670 19 S 4.929598 3.333570 6.143842 4.924396 2.741830 11 12 13 14 15 11 C 0.000000 12 H 2.734476 0.000000 13 H 4.669866 2.481340 0.000000 14 H 1.105289 3.404839 5.296306 0.000000 15 O 2.647631 4.976987 6.153341 2.836871 0.000000 16 O 2.657147 4.156727 5.570706 3.578719 2.614743 17 H 3.935787 5.542290 5.899219 4.109211 2.009506 18 H 1.103618 2.411100 4.724829 1.768681 3.634377 19 S 1.838774 4.201677 5.868954 2.430398 1.673094 16 17 18 19 16 O 0.000000 17 H 3.941176 0.000000 18 H 2.958901 4.999076 0.000000 19 S 1.458255 3.481865 2.443468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9507356 0.7967621 0.6656606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7809282889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000420 -0.000205 -0.000437 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770236612265E-01 A.U. after 15 cycles NFock= 14 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=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=1.91D-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 -0.000077137 0.000047253 0.000108458 2 6 -0.000048590 -0.000073248 -0.000062497 3 6 0.000023307 -0.000061102 -0.000137053 4 6 -0.000042338 -0.000075881 -0.000087947 5 6 -0.000093050 0.000041644 0.000072227 6 6 -0.000132313 0.000066735 0.000189642 7 1 -0.000005254 -0.000046617 -0.000178326 8 1 -0.000003210 0.000007983 0.000017428 9 1 -0.000002470 -0.000011769 -0.000008857 10 6 0.000097756 -0.000008915 -0.000278343 11 6 -0.000029500 -0.000143075 -0.000119559 12 1 -0.000008451 0.000009338 0.000010142 13 1 -0.000000572 0.000025067 0.000028923 14 1 -0.000007479 -0.000032019 -0.000016516 15 8 -0.000095336 0.000096889 0.000411848 16 8 0.000221401 0.000305951 -0.000080858 17 1 0.000052500 -0.000128772 0.000051220 18 1 -0.000004228 -0.000000358 -0.000027250 19 16 0.000154964 -0.000019105 0.000107319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411848 RMS 0.000110799 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 = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142422453 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.15919 # 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 -2.996563 0.176082 -0.547171 2 6 0 -1.964251 1.115648 -0.547283 3 6 0 -0.730074 0.812114 0.045395 4 6 0 -0.533145 -0.451305 0.636103 5 6 0 -1.573120 -1.394350 0.625874 6 6 0 -2.799400 -1.079518 0.038925 7 1 0 0.368975 2.405550 1.009097 8 1 0 -3.951860 0.417068 -1.009689 9 1 0 -2.118704 2.087029 -1.015794 10 6 0 0.357624 1.845168 0.050076 11 6 0 0.792305 -0.780330 1.219683 12 1 0 -1.420140 -2.376322 1.069535 13 1 0 -3.602705 -1.814998 0.031422 14 1 0 0.970739 -0.228834 2.161003 15 8 0 1.692044 1.335104 -0.088900 16 8 0 1.786417 -1.012788 -1.234297 17 1 0 0.262802 2.561697 -0.792633 18 1 0 0.897768 -1.851978 1.461820 19 16 0 2.076255 -0.290444 -0.001012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395870 0.000000 3 C 2.427478 1.402353 0.000000 4 C 2.803958 2.429775 1.408526 0.000000 5 C 2.422494 2.798100 2.432317 1.403918 0.000000 6 C 1.399612 2.420716 2.803645 2.426352 1.395489 7 H 4.326586 3.087088 2.162329 3.019034 4.284604 8 H 1.088388 2.156947 3.413088 3.892341 3.408035 9 H 2.154522 1.089467 2.163290 3.418464 3.887509 10 C 3.793828 2.506021 1.500103 2.531934 3.814943 11 C 4.288591 3.783583 2.496491 1.485140 2.514928 12 H 3.407875 3.886387 3.419237 2.163403 1.088351 13 H 2.160226 3.407069 3.892805 3.412843 2.156278 14 H 4.820544 4.213859 2.907255 2.153249 3.191593 15 O 4.851431 3.691445 2.481574 2.944206 4.315335 16 O 4.976189 4.366891 3.361637 3.032165 3.859056 17 H 4.046587 2.666649 2.179250 3.428264 4.586183 18 H 4.828549 4.586333 3.428340 2.165919 2.648305 19 S 5.123418 4.312910 3.015504 2.690865 3.863875 6 7 8 9 10 6 C 0.000000 7 H 4.808902 0.000000 8 H 2.160446 5.167124 0.000000 9 H 3.406288 3.223381 2.479772 0.000000 10 C 4.303570 1.110800 4.661998 2.706802 0.000000 11 C 3.792630 3.220774 5.376891 4.657582 2.906918 12 H 2.155508 5.105966 4.305323 4.975750 4.692624 13 H 1.089168 5.877340 2.487557 4.304037 5.392715 14 H 4.409175 2.937513 5.890879 4.999991 3.022153 15 O 5.100961 2.025331 5.791744 3.993285 1.435325 16 O 4.759755 4.327470 5.918003 4.990649 3.443687 17 H 4.829805 1.811598 4.733911 2.438581 1.110208 18 H 4.036134 4.314061 5.897103 5.545579 3.994204 19 S 4.939255 3.347164 6.152737 4.927457 2.741740 11 12 13 14 15 11 C 0.000000 12 H 2.732150 0.000000 13 H 4.668898 2.481199 0.000000 14 H 1.105473 3.394011 5.288423 0.000000 15 O 2.645181 4.980195 6.162142 2.833416 0.000000 16 O 2.657877 4.177185 5.593588 3.578823 2.614084 17 H 3.936869 5.539313 5.897175 4.124585 2.010598 18 H 1.103712 2.408636 4.722464 1.768836 3.632230 19 S 1.838100 4.209719 5.880128 2.429047 1.672647 16 17 18 19 16 O 0.000000 17 H 3.910679 0.000000 18 H 2.960233 4.996625 0.000000 19 S 1.458348 3.471308 2.442764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9562383 0.7943733 0.6639316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7037544749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000397 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770802237603E-01 A.U. after 15 cycles NFock= 14 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=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=6.30D-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 -0.000061148 0.000042940 0.000093071 2 6 -0.000042503 -0.000061272 -0.000045943 3 6 0.000023645 -0.000041638 -0.000112278 4 6 -0.000034935 -0.000064377 -0.000072695 5 6 -0.000073950 0.000036615 0.000057519 6 6 -0.000105016 0.000054896 0.000156608 7 1 0.000002050 -0.000059759 -0.000187482 8 1 -0.000001562 0.000006976 0.000015231 9 1 -0.000002458 -0.000009726 -0.000006547 10 6 0.000109763 0.000001821 -0.000247344 11 6 -0.000023959 -0.000121729 -0.000100273 12 1 -0.000006442 0.000008018 0.000007972 13 1 0.000001125 0.000021380 0.000023592 14 1 -0.000006510 -0.000028689 -0.000016234 15 8 -0.000134213 0.000101771 0.000359782 16 8 0.000179717 0.000267141 -0.000059686 17 1 0.000054697 -0.000136106 0.000071426 18 1 -0.000003429 0.000002108 -0.000024000 19 16 0.000125128 -0.000020370 0.000087283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359782 RMS 0.000098429 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179900854 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.42509 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001488 0.177857 -0.541634 2 6 0 -1.965767 1.113417 -0.549883 3 6 0 -0.729516 0.808105 0.038271 4 6 0 -0.534157 -0.454019 0.631746 5 6 0 -1.577866 -1.393317 0.629563 6 6 0 -2.806023 -1.076383 0.047997 7 1 0 0.355319 2.423216 0.981374 8 1 0 -3.958172 0.420815 -1.000231 9 1 0 -2.119186 2.083769 -1.020925 10 6 0 0.357324 1.842365 0.034331 11 6 0 0.790908 -0.787734 1.213723 12 1 0 -1.426202 -2.374242 1.076037 13 1 0 -3.612065 -1.808865 0.047448 14 1 0 0.967533 -0.242887 2.159461 15 8 0 1.695476 1.335388 -0.073704 16 8 0 1.793943 -1.001890 -1.238995 17 1 0 0.270252 2.540417 -0.824765 18 1 0 0.894884 -1.861198 1.448769 19 16 0 2.079353 -0.290504 0.001799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.428036 1.402662 0.000000 4 C 2.804248 2.429529 1.408309 0.000000 5 C 2.422186 2.797369 2.432197 1.404141 0.000000 6 C 1.399639 2.420478 2.804153 2.426824 1.395362 7 H 4.316173 3.073722 2.162150 3.031813 4.292657 8 H 1.088386 2.156893 3.413606 3.892629 3.407808 9 H 2.154223 1.089496 2.163424 3.418188 3.886806 10 C 3.792617 2.503882 1.500311 2.534764 3.816923 11 C 4.289045 3.784698 2.498014 1.485214 2.513775 12 H 3.407579 3.885681 3.419015 2.163422 1.088373 13 H 2.160297 3.406880 3.893289 3.413286 2.156270 14 H 4.819343 4.217150 2.912731 2.152571 3.184829 15 O 4.860073 3.698746 2.484180 2.944640 4.319165 16 O 4.987411 4.368618 3.357876 3.036427 3.874767 17 H 4.045508 2.666772 2.178365 3.425660 4.583107 18 H 4.827128 4.585441 3.428316 2.165603 2.646603 19 S 5.131240 4.317215 3.016291 2.693326 3.871115 6 7 8 9 10 6 C 0.000000 7 H 4.807543 0.000000 8 H 2.160516 5.151949 0.000000 9 H 3.406010 3.201188 2.479459 0.000000 10 C 4.304189 1.110983 4.659897 2.702766 0.000000 11 C 3.792117 3.248681 5.377355 4.659167 2.914856 12 H 2.155275 5.118436 4.305126 4.975072 4.695306 13 H 1.089143 5.875616 2.487748 4.303801 5.393302 14 H 4.403717 2.978389 5.889544 5.005599 3.039211 15 O 5.108321 2.023013 5.801607 4.001119 1.435043 16 O 4.777194 4.327936 5.930255 4.988128 3.431475 17 H 4.827673 1.811935 4.733189 2.440578 1.110362 18 H 4.034205 4.343477 5.895536 5.544977 4.000748 19 S 4.948397 3.360973 6.161311 4.930605 2.741454 11 12 13 14 15 11 C 0.000000 12 H 2.729752 0.000000 13 H 4.667877 2.481057 0.000000 14 H 1.105656 3.383261 5.280682 0.000000 15 O 2.642605 4.982784 6.170170 2.829819 0.000000 16 O 2.658528 4.196673 5.615253 3.578902 2.613516 17 H 3.937398 5.535782 5.894861 4.139877 2.011828 18 H 1.103803 2.406156 4.720067 1.768980 3.630018 19 S 1.837413 4.217211 5.890648 2.427738 1.672300 16 17 18 19 16 O 0.000000 17 H 3.878293 0.000000 18 H 2.961552 4.993329 0.000000 19 S 1.458458 3.459793 2.442082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616650 0.7921368 0.6623001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6337320579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000275 -0.000064 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771290786053E-01 A.U. after 15 cycles NFock= 14 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=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 -0.000048839 0.000039180 0.000080416 2 6 -0.000036692 -0.000051555 -0.000033488 3 6 0.000024535 -0.000024883 -0.000093185 4 6 -0.000028793 -0.000055102 -0.000060620 5 6 -0.000059470 0.000032367 0.000046481 6 6 -0.000084168 0.000045612 0.000130861 7 1 0.000009015 -0.000073488 -0.000196725 8 1 -0.000000331 0.000006121 0.000013413 9 1 -0.000002311 -0.000008057 -0.000004827 10 6 0.000120245 0.000011270 -0.000220900 11 6 -0.000019656 -0.000104717 -0.000084934 12 1 -0.000004972 0.000006904 0.000006355 13 1 0.000002093 0.000018248 0.000019458 14 1 -0.000005754 -0.000025905 -0.000015968 15 8 -0.000167923 0.000107608 0.000315290 16 8 0.000147179 0.000236575 -0.000043380 17 1 0.000056590 -0.000143326 0.000091698 18 1 -0.000002790 0.000003983 -0.000021350 19 16 0.000102046 -0.000020833 0.000071405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315290 RMS 0.000089980 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221877616 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.69099 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006217 0.179670 -0.536084 2 6 0 -1.967302 1.111363 -0.552101 3 6 0 -0.728956 0.804215 0.031409 4 6 0 -0.535083 -0.456645 0.627536 5 6 0 -1.582332 -1.392317 0.633063 6 6 0 -2.812265 -1.073351 0.056700 7 1 0 0.342073 2.441427 0.951794 8 1 0 -3.964257 0.424585 -0.990791 9 1 0 -2.119813 2.080790 -1.025401 10 6 0 0.357275 1.839360 0.018014 11 6 0 0.789592 -0.795083 1.207888 12 1 0 -1.431873 -2.372258 1.082156 13 1 0 -3.620829 -1.802985 0.062682 14 1 0 0.964458 -0.256929 2.157986 15 8 0 1.698508 1.335601 -0.058320 16 8 0 1.801016 -0.990893 -1.243551 17 1 0 0.278430 2.517640 -0.857748 18 1 0 0.892071 -1.870313 1.435821 19 16 0 2.082330 -0.290603 0.004619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395584 0.000000 3 C 2.428584 1.402969 0.000000 4 C 2.804534 2.429289 1.408092 0.000000 5 C 2.421879 2.796646 2.432075 1.404365 0.000000 6 C 1.399668 2.420243 2.804651 2.427290 1.395231 7 H 4.305853 3.060062 2.162100 3.045221 4.301455 8 H 1.088385 2.156836 3.414115 3.892914 3.407580 9 H 2.153927 1.089523 2.163556 3.417915 3.886111 10 C 3.791395 2.501732 1.500534 2.537609 3.818913 11 C 4.289493 3.785837 2.499569 1.485299 2.512595 12 H 3.407286 3.884984 3.418793 2.163442 1.088397 13 H 2.160368 3.406690 3.893764 3.413725 2.156259 14 H 4.818184 4.220427 2.918220 2.151927 3.178150 15 O 4.868149 3.705707 2.486565 2.944737 4.322437 16 O 4.998021 4.370103 3.353907 3.040353 3.889712 17 H 4.044561 2.667273 2.177442 3.422608 4.579598 18 H 4.825712 4.584565 3.428295 2.165306 2.644914 19 S 5.138757 4.321453 3.017063 2.695635 3.877946 6 7 8 9 10 6 C 0.000000 7 H 4.806735 0.000000 8 H 2.160586 5.136707 0.000000 9 H 3.405736 3.178087 2.479151 0.000000 10 C 4.304807 1.111153 4.657780 2.698697 0.000000 11 C 3.791575 3.277324 5.377811 4.660779 2.922839 12 H 2.155042 5.131807 4.304928 4.974404 4.697997 13 H 1.089118 5.874534 2.487934 4.303567 5.393884 14 H 4.398362 3.020494 5.888250 5.011148 3.056564 15 O 5.115012 2.020668 5.810883 4.008756 1.434750 16 O 4.793726 4.327687 5.941871 4.985551 3.418518 17 H 4.825331 1.812264 4.732755 2.443463 1.110513 18 H 4.032273 4.373544 5.893973 5.544391 4.007226 19 S 4.957062 3.374851 6.169566 4.933806 2.740937 11 12 13 14 15 11 C 0.000000 12 H 2.727305 0.000000 13 H 4.666816 2.480913 0.000000 14 H 1.105837 3.372600 5.273087 0.000000 15 O 2.639929 4.984796 6.177436 2.826127 0.000000 16 O 2.659111 4.215287 5.635790 3.578964 2.613016 17 H 3.937293 5.531679 5.892301 4.154939 2.013188 18 H 1.103891 2.403693 4.717659 1.769117 3.627765 19 S 1.836717 4.224215 5.900567 2.426471 1.672070 16 17 18 19 16 O 0.000000 17 H 3.844076 0.000000 18 H 2.962869 4.989103 0.000000 19 S 1.458585 3.447312 2.441422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9670218 0.7900444 0.6607650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5708259913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000346 -0.000229 -0.000543 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771719967054E-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=1.04D-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 -0.000039950 0.000036242 0.000070693 2 6 -0.000031644 -0.000043909 -0.000024390 3 6 0.000025683 -0.000011046 -0.000079344 4 6 -0.000023942 -0.000048002 -0.000051587 5 6 -0.000049114 0.000028978 0.000038588 6 6 -0.000069070 0.000038819 0.000111814 7 1 0.000015494 -0.000087083 -0.000205043 8 1 0.000000508 0.000005449 0.000011995 9 1 -0.000002096 -0.000006747 -0.000003585 10 6 0.000128640 0.000019041 -0.000199710 11 6 -0.000016477 -0.000092046 -0.000073513 12 1 -0.000003958 0.000006016 0.000005202 13 1 0.000002525 0.000015739 0.000016409 14 1 -0.000005208 -0.000023750 -0.000015811 15 8 -0.000195936 0.000113402 0.000278153 16 8 0.000123754 0.000213707 -0.000031169 17 1 0.000057922 -0.000149576 0.000110963 18 1 -0.000002315 0.000005376 -0.000019350 19 16 0.000085184 -0.000020609 0.000059683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278153 RMS 0.000084845 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.264369489 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.95689 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010768 0.181534 -0.530528 2 6 0 -1.968842 1.109484 -0.553971 3 6 0 -0.728404 0.800433 0.024796 4 6 0 -0.535941 -0.459201 0.623460 5 6 0 -1.586563 -1.391345 0.636403 6 6 0 -2.818179 -1.070394 0.065075 7 1 0 0.329322 2.459926 0.920501 8 1 0 -3.970125 0.428397 -0.981382 9 1 0 -2.120544 2.078083 -1.029281 10 6 0 0.357478 1.836109 0.001223 11 6 0 0.788346 -0.802388 1.202151 12 1 0 -1.437223 -2.370360 1.087938 13 1 0 -3.629083 -1.797313 0.077212 14 1 0 0.961489 -0.270986 2.156566 15 8 0 1.701101 1.335754 -0.042850 16 8 0 1.807741 -0.979805 -1.247962 17 1 0 0.287303 2.493431 -0.891282 18 1 0 0.889329 -1.879339 1.422927 19 16 0 2.085206 -0.290720 0.007453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395439 0.000000 3 C 2.429116 1.403271 0.000000 4 C 2.804817 2.429058 1.407877 0.000000 5 C 2.421577 2.795938 2.431952 1.404588 0.000000 6 C 1.399699 2.420011 2.805134 2.427748 1.395099 7 H 4.295667 3.046197 2.162172 3.059120 4.310872 8 H 1.088383 2.156778 3.414610 3.893195 3.407353 9 H 2.153637 1.089550 2.163683 3.417650 3.885430 10 C 3.790180 2.499598 1.500773 2.540438 3.820891 11 C 4.289935 3.786991 2.501145 1.485394 2.511401 12 H 3.406999 3.884302 3.418571 2.163464 1.088420 13 H 2.160439 3.406502 3.894223 3.414156 2.156245 14 H 4.817060 4.223688 2.923716 2.151310 3.171541 15 O 4.875630 3.712267 2.488702 2.944519 4.325181 16 O 5.008138 4.371422 3.349805 3.044026 3.904036 17 H 4.043796 2.668198 2.176488 3.419095 4.575662 18 H 4.824308 4.583703 3.428266 2.165026 2.643256 19 S 5.146008 4.325630 3.017833 2.697826 3.884436 6 7 8 9 10 6 C 0.000000 7 H 4.806420 0.000000 8 H 2.160654 5.121475 0.000000 9 H 3.405468 3.154251 2.478852 0.000000 10 C 4.305419 1.111311 4.655676 2.694641 0.000000 11 C 3.791014 3.306466 5.378261 4.662407 2.930791 12 H 2.154809 5.145909 4.304733 4.973751 4.700669 13 H 1.089094 5.874027 2.488115 4.303337 5.394460 14 H 4.393094 3.063555 5.886991 5.016640 3.074114 15 O 5.121043 2.018312 5.819531 4.016102 1.434441 16 O 4.809512 4.326627 5.952968 4.982964 3.404864 17 H 4.822809 1.812580 4.732671 2.447302 1.110658 18 H 4.030356 4.404005 5.892423 5.543812 4.013560 19 S 4.965319 3.388634 6.177537 4.937042 2.740162 11 12 13 14 15 11 C 0.000000 12 H 2.724837 0.000000 13 H 4.665731 2.480767 0.000000 14 H 1.106017 3.362017 5.265619 0.000000 15 O 2.637195 4.986285 6.183962 2.822422 0.000000 16 O 2.659642 4.233186 5.655393 3.579019 2.612562 17 H 3.936486 5.527004 5.889528 4.169640 2.014666 18 H 1.103977 2.401284 4.715266 1.769247 3.625507 19 S 1.836016 4.230822 5.909974 2.425246 1.671970 16 17 18 19 16 O 0.000000 17 H 3.808191 0.000000 18 H 2.964167 4.983886 0.000000 19 S 1.458729 3.433901 2.440778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723251 0.7880780 0.6593163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5144453342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000321 -0.000240 -0.000571 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772106193093E-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=7.52D-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=1.49D-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 -0.000034085 0.000034299 0.000063946 2 6 -0.000027655 -0.000038030 -0.000017776 3 6 0.000026794 -0.000000133 -0.000070172 4 6 -0.000020307 -0.000042917 -0.000045317 5 6 -0.000042202 0.000026419 0.000033150 6 6 -0.000058784 0.000034245 0.000098589 7 1 0.000021349 -0.000099847 -0.000211674 8 1 0.000001024 0.000004973 0.000010997 9 1 -0.000001876 -0.000005741 -0.000002697 10 6 0.000134690 0.000024828 -0.000184288 11 6 -0.000014241 -0.000083421 -0.000065702 12 1 -0.000003309 0.000005333 0.000004409 13 1 0.000002605 0.000013840 0.000014283 14 1 -0.000004861 -0.000022257 -0.000015843 15 8 -0.000218028 0.000118337 0.000248085 16 8 0.000108611 0.000197751 -0.000022279 17 1 0.000058537 -0.000154239 0.000128254 18 1 -0.000001992 0.000006420 -0.000017994 19 16 0.000073731 -0.000019859 0.000052030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248085 RMS 0.000082157 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 = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302695666 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 12.22279 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001391 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 -2.819966 0.159077 -0.748305 2 6 0 -1.979372 1.183500 -0.479328 3 6 0 -0.805622 1.011764 0.374923 4 6 0 -0.531408 -0.326188 0.904158 5 6 0 -1.470648 -1.393433 0.560726 6 6 0 -2.556991 -1.162372 -0.211483 7 1 0 0.847800 2.051043 1.313890 8 1 0 -3.702434 0.287377 -1.371436 9 1 0 -2.152933 2.181611 -0.882687 10 6 0 0.071439 2.039869 0.556715 11 6 0 0.625245 -0.611511 1.579856 12 1 0 -1.257614 -2.385300 0.958488 13 1 0 -3.261640 -1.956747 -0.457808 14 1 0 1.205229 0.140048 2.102549 15 8 0 1.741686 1.136267 -0.436004 16 8 0 1.776828 -1.375088 -1.140590 17 1 0 -0.005345 2.971922 0.010541 18 1 0 0.859996 -1.617392 1.903712 19 16 0 2.028486 -0.271306 -0.276332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352179 0.000000 3 C 2.458922 1.461823 0.000000 4 C 2.864196 2.507946 1.464718 0.000000 5 C 2.438137 2.825084 2.502350 1.462576 0.000000 6 C 1.450366 2.430741 2.852724 2.459034 1.352715 7 H 4.613534 3.458492 2.166925 2.778727 4.219819 8 H 1.087889 2.137250 3.459195 3.950975 3.396946 9 H 2.133925 1.090435 2.182973 3.480118 3.915341 10 C 3.687909 2.452056 1.363555 2.466245 3.763722 11 C 4.228903 3.774431 2.476745 1.369606 2.458209 12 H 3.439178 3.914663 3.476333 2.184095 1.089678 13 H 2.180866 3.392024 3.941766 3.459457 2.135975 14 H 4.932537 4.230433 2.790717 2.160885 3.448057 15 O 4.675586 3.721610 2.676170 3.016913 4.208556 16 O 4.861899 4.592676 3.829215 3.257167 3.666185 17 H 4.050930 2.708359 2.148357 3.457286 4.637471 18 H 4.871464 4.646062 3.467555 2.145302 2.699198 19 S 4.890345 4.268558 3.178454 2.819508 3.768789 6 7 8 9 10 6 C 0.000000 7 H 4.923962 0.000000 8 H 2.181582 5.570110 0.000000 9 H 3.434531 3.721075 2.495587 0.000000 10 C 4.213445 1.084516 4.585969 2.653262 0.000000 11 C 3.693097 2.685044 5.314784 4.645850 2.895398 12 H 2.133721 4.923436 4.306843 5.004818 4.637879 13 H 1.090063 6.007395 2.462744 4.305318 5.302038 14 H 4.604926 2.098009 6.014602 4.935268 2.698963 15 O 4.879834 2.167482 5.588747 4.057133 2.142829 16 O 4.437395 4.315777 5.730566 5.306565 4.177454 17 H 4.863392 1.809584 4.773375 2.456538 1.083017 18 H 4.044366 3.715569 5.930473 5.592333 3.976403 19 S 4.671702 3.052233 5.861299 4.885563 3.140944 11 12 13 14 15 11 C 0.000000 12 H 2.660372 0.000000 13 H 4.590164 2.491119 0.000000 14 H 1.083712 3.708349 5.559217 0.000000 15 O 2.892207 4.831339 5.882217 2.779297 0.000000 16 O 3.051232 3.825505 5.117682 3.624957 2.608558 17 H 3.962497 5.582706 5.925756 3.723103 2.573160 18 H 1.082491 2.442827 4.762334 1.802031 3.719447 19 S 2.351650 4.097829 5.555095 2.550694 1.445340 16 17 18 19 16 O 0.000000 17 H 4.837120 0.000000 18 H 3.188584 5.039317 0.000000 19 S 1.424292 3.838917 2.816009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486990 0.8074055 0.6868472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7013819694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= 0.012957 0.005893 0.008305 Rot= 0.999984 -0.005553 -0.000726 0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553187935765E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=7.52D-05 Max=7.31D-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=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-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=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068001 -0.000153872 -0.000080262 2 6 -0.000107941 0.000095223 0.000054995 3 6 -0.000484875 -0.000027694 0.000161439 4 6 -0.000355086 0.000125891 0.000087974 5 6 0.000063748 -0.000032413 0.000016520 6 6 -0.000052851 -0.000009499 -0.000110815 7 1 -0.000154353 0.000056559 -0.000100856 8 1 0.000004389 -0.000015954 -0.000017774 9 1 -0.000019987 -0.000001488 -0.000011393 10 6 -0.000814185 0.000822294 0.000930635 11 6 -0.000607459 0.000097482 0.001198914 12 1 0.000003849 -0.000008726 -0.000014174 13 1 0.000005279 -0.000005328 -0.000013491 14 1 -0.000070833 -0.000059239 -0.000010535 15 8 0.001648462 -0.000046044 -0.000839752 16 8 0.000205421 -0.000364540 -0.000115834 17 1 -0.000229605 0.000108765 0.000235897 18 1 -0.000089380 0.000019003 0.000136285 19 16 0.001123409 -0.000600419 -0.001507772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648462 RMS 0.000462932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005239 at pt 13 Maximum DWI gradient std dev = 0.105016237 at pt 18 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.26584 # 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 -2.820429 0.158813 -0.749445 2 6 0 -1.982461 1.183859 -0.479450 3 6 0 -0.808254 1.015268 0.377476 4 6 0 -0.532429 -0.325868 0.907300 5 6 0 -1.471280 -1.394211 0.559964 6 6 0 -2.556641 -1.163621 -0.212161 7 1 0 0.847958 2.052254 1.308283 8 1 0 -3.702202 0.285161 -1.374071 9 1 0 -2.156271 2.181765 -0.883324 10 6 0 0.055691 2.048250 0.568344 11 6 0 0.613953 -0.610214 1.593736 12 1 0 -1.257250 -2.386163 0.957141 13 1 0 -3.260931 -1.957843 -0.459800 14 1 0 1.204726 0.142644 2.101589 15 8 0 1.757836 1.132454 -0.443410 16 8 0 1.778772 -1.378502 -1.141750 17 1 0 -0.030579 2.986203 0.034189 18 1 0 0.850107 -1.615028 1.919143 19 16 0 2.033575 -0.272551 -0.283560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351224 0.000000 3 C 2.460145 1.463389 0.000000 4 C 2.866124 2.510965 1.468142 0.000000 5 C 2.438574 2.826329 2.505693 1.464049 0.000000 6 C 1.451582 2.431418 2.855187 2.460175 1.351798 7 H 4.612638 3.458522 2.164435 2.778799 4.221015 8 H 1.087954 2.136707 3.460623 3.952907 3.396733 9 H 2.133393 1.090477 2.183456 3.483019 3.916619 10 C 3.684916 2.449307 1.360104 2.469254 3.765933 11 C 4.228106 3.775999 2.478741 1.366104 2.455918 12 H 3.439894 3.915966 3.479561 2.184643 1.089737 13 H 2.181323 3.391926 3.944115 3.460784 2.135521 14 H 4.932598 4.231318 2.790363 2.159522 3.449570 15 O 4.690645 3.740825 2.696740 3.032563 4.221136 16 O 4.865172 4.599045 3.838084 3.263172 3.668640 17 H 4.048639 2.705940 2.146441 3.461791 4.641130 18 H 4.872444 4.648705 3.470642 2.144100 2.699067 19 S 4.895353 4.276453 3.189269 2.829376 3.775402 6 7 8 9 10 6 C 0.000000 7 H 4.923911 0.000000 8 H 2.182044 5.569704 0.000000 9 H 3.435457 3.720928 2.495565 0.000000 10 C 4.213026 1.084073 4.582927 2.649140 0.000000 11 C 3.690555 2.687932 5.314017 4.648131 2.903536 12 H 2.133142 4.924911 4.306776 5.006148 4.641013 13 H 1.090017 6.007492 2.462047 4.305345 5.301494 14 H 4.605176 2.098387 6.014854 4.935992 2.702306 15 O 4.892868 2.177692 5.603218 4.076128 2.181657 16 O 4.439157 4.317310 5.732611 5.312895 4.199531 17 H 4.864435 1.807597 4.770707 2.451024 1.082830 18 H 4.043780 3.717810 5.931230 5.595334 3.984390 19 S 4.676450 3.056856 5.865100 4.892667 3.166052 11 12 13 14 15 11 C 0.000000 12 H 2.657188 0.000000 13 H 4.587792 2.491168 0.000000 14 H 1.083384 3.710249 5.560112 0.000000 15 O 2.914675 4.840760 5.893914 2.786158 0.000000 16 O 3.070823 3.825984 5.118525 3.628038 2.606341 17 H 3.972635 5.587386 5.926448 3.726386 2.619717 18 H 1.082270 2.441526 4.762092 1.802346 3.735544 19 S 2.377727 4.103197 5.559052 2.558967 1.440702 16 17 18 19 16 O 0.000000 17 H 4.869008 0.000000 18 H 3.207403 5.049751 0.000000 19 S 1.422864 3.870552 2.838088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395951 0.8037868 0.6845318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3090672514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000393 0.000185 0.000277 Rot= 1.000000 -0.000034 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584737227160E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=8.48D-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=1.20D-07 Max=1.20D-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 -0.000084634 -0.000129983 -0.000136343 2 6 -0.000305672 0.000087629 0.000048520 3 6 -0.000530628 0.000216720 0.000313425 4 6 -0.000343642 0.000138143 0.000268360 5 6 0.000000403 -0.000063251 -0.000036321 6 6 -0.000010110 -0.000095301 -0.000141707 7 1 -0.000112608 0.000059398 -0.000099846 8 1 0.000005434 -0.000024730 -0.000028385 9 1 -0.000035812 0.000000327 -0.000007728 10 6 -0.001662682 0.001155586 0.001446632 11 6 -0.001190865 0.000186841 0.001777610 12 1 0.000003694 -0.000008993 -0.000014536 13 1 0.000008808 -0.000010883 -0.000022695 14 1 -0.000063550 -0.000023292 0.000003250 15 8 0.002645323 -0.000395121 -0.001229289 16 8 0.000328315 -0.000590897 -0.000198351 17 1 -0.000286729 0.000109510 0.000300446 18 1 -0.000125231 0.000025478 0.000190745 19 16 0.001760185 -0.000637182 -0.002433788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645323 RMS 0.000731292 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 = 0.000001801 at pt 14 Maximum DWI gradient std dev = 0.040562386 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.53168 # 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 -2.820975 0.158383 -0.750640 2 6 0 -1.985718 1.184231 -0.479284 3 6 0 -0.811307 1.018607 0.380246 4 6 0 -0.533844 -0.325283 0.910430 5 6 0 -1.471911 -1.394822 0.559285 6 6 0 -2.556303 -1.164864 -0.213042 7 1 0 0.846861 2.054496 1.303719 8 1 0 -3.701886 0.282842 -1.376964 9 1 0 -2.159919 2.181922 -0.883616 10 6 0 0.040353 2.056397 0.579850 11 6 0 0.602782 -0.608551 1.607563 12 1 0 -1.256839 -2.386847 0.955860 13 1 0 -3.259975 -1.959123 -0.462113 14 1 0 1.203139 0.145328 2.101847 15 8 0 1.774063 1.129048 -0.450557 16 8 0 1.780782 -1.382190 -1.143040 17 1 0 -0.055855 2.999884 0.057665 18 1 0 0.839469 -1.612265 1.935317 19 16 0 2.038895 -0.273982 -0.290991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350427 0.000000 3 C 2.461230 1.464740 0.000000 4 C 2.867761 2.513538 1.471095 0.000000 5 C 2.438918 2.827390 2.508603 1.465328 0.000000 6 C 1.452600 2.432016 2.857368 2.461184 1.351028 7 H 4.611796 3.458318 2.162265 2.779275 4.222402 8 H 1.088015 2.136250 3.461876 3.954552 3.396529 9 H 2.132930 1.090513 2.183896 3.485512 3.917705 10 C 3.682372 2.446917 1.357268 2.472122 3.768060 11 C 4.227460 3.777476 2.480645 1.363141 2.453866 12 H 3.440474 3.917078 3.482376 2.185139 1.089790 13 H 2.181697 3.391858 3.946191 3.461950 2.135150 14 H 4.932581 4.232064 2.790075 2.158254 3.450718 15 O 4.706020 3.760296 2.717824 3.048574 4.233916 16 O 4.868625 4.605824 3.847486 3.269753 3.671250 17 H 4.046403 2.703569 2.144814 3.465894 4.644382 18 H 4.873234 4.651061 3.473441 2.143060 2.698744 19 S 4.900669 4.284781 3.200780 2.839900 3.782196 6 7 8 9 10 6 C 0.000000 7 H 4.924061 0.000000 8 H 2.182414 5.569194 0.000000 9 H 3.436244 3.720403 2.495509 0.000000 10 C 4.212817 1.083718 4.580281 2.645503 0.000000 11 C 3.688347 2.691415 5.313394 4.650293 2.911095 12 H 2.132646 4.926671 4.306688 5.007282 4.643976 13 H 1.089971 6.007779 2.461431 4.305351 5.301156 14 H 4.605293 2.099730 6.015008 4.936686 2.705686 15 O 4.906172 2.189439 5.617857 4.095400 2.219789 16 O 4.440995 4.320839 5.734693 5.319710 4.221531 17 H 4.865250 1.805909 4.768021 2.445845 1.082636 18 H 4.043128 3.720767 5.931825 5.598086 3.991862 19 S 4.681409 3.063634 5.869068 4.900276 3.191113 11 12 13 14 15 11 C 0.000000 12 H 2.654287 0.000000 13 H 4.585684 2.491215 0.000000 14 H 1.083088 3.711696 5.560755 0.000000 15 O 2.937177 4.850350 5.905800 2.794356 0.000000 16 O 3.090634 3.826467 5.119155 3.632668 2.604975 17 H 3.982059 5.591600 5.926914 3.729911 2.665880 18 H 1.082074 2.440045 4.761662 1.802532 3.752421 19 S 2.403927 4.108612 5.563003 2.569043 1.436694 16 17 18 19 16 O 0.000000 17 H 4.900765 0.000000 18 H 3.227272 5.059556 0.000000 19 S 1.421525 3.902273 2.861132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304692 0.8000655 0.6821407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9093180292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000424 0.000194 0.000307 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627251340472E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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=6.90D-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=4.79D-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=1.48D-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 -0.000110611 -0.000148791 -0.000176216 2 6 -0.000442183 0.000090691 0.000093422 3 6 -0.000631122 0.000319930 0.000414164 4 6 -0.000399421 0.000182567 0.000370733 5 6 -0.000031844 -0.000058022 -0.000052855 6 6 0.000008149 -0.000140690 -0.000188100 7 1 -0.000110631 0.000064951 -0.000082052 8 1 0.000006786 -0.000030964 -0.000037255 9 1 -0.000049080 0.000001039 -0.000002137 10 6 -0.002027763 0.001285385 0.001704298 11 6 -0.001489164 0.000302586 0.002083201 12 1 0.000006135 -0.000007966 -0.000017444 13 1 0.000014614 -0.000016759 -0.000032473 14 1 -0.000070912 -0.000003581 0.000018699 15 8 0.003218353 -0.000468777 -0.001407777 16 8 0.000409899 -0.000772053 -0.000264827 17 1 -0.000332813 0.000126483 0.000346541 18 1 -0.000152840 0.000040058 0.000229616 19 16 0.002184449 -0.000766086 -0.002999538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218353 RMS 0.000886248 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022713613 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 0.79755 # 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 -2.821657 0.157764 -0.751893 2 6 0 -1.989284 1.184635 -0.478744 3 6 0 -0.814852 1.021808 0.383216 4 6 0 -0.535710 -0.324384 0.913578 5 6 0 -1.472548 -1.395253 0.558681 6 6 0 -2.555953 -1.166140 -0.214178 7 1 0 0.844540 2.057289 1.300429 8 1 0 -3.701542 0.280376 -1.380114 9 1 0 -2.164095 2.182125 -0.883386 10 6 0 0.025553 2.064139 0.591215 11 6 0 0.591756 -0.606315 1.621218 12 1 0 -1.256289 -2.387351 0.954551 13 1 0 -3.258655 -1.960678 -0.464900 14 1 0 1.200492 0.148436 2.103132 15 8 0 1.790464 1.126070 -0.457401 16 8 0 1.782881 -1.386195 -1.144456 17 1 0 -0.081040 3.013036 0.081318 18 1 0 0.828243 -1.608816 1.952208 19 16 0 2.044432 -0.275625 -0.298619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349784 0.000000 3 C 2.462175 1.465871 0.000000 4 C 2.869113 2.515666 1.473580 0.000000 5 C 2.439171 2.828266 2.511082 1.466416 0.000000 6 C 1.453429 2.432540 2.859270 2.462065 1.350396 7 H 4.610988 3.457967 2.160343 2.779768 4.223640 8 H 1.088069 2.135879 3.462951 3.955914 3.396332 9 H 2.132537 1.090541 2.184278 3.487593 3.918599 10 C 3.680327 2.444976 1.354991 2.474668 3.769981 11 C 4.226921 3.778771 2.482333 1.360669 2.452093 12 H 3.440921 3.917997 3.484774 2.185576 1.089835 13 H 2.182001 3.391826 3.947998 3.462959 2.134853 14 H 4.932437 4.232548 2.789714 2.157080 3.451586 15 O 4.721864 3.780262 2.739558 3.065043 4.246968 16 O 4.872338 4.613194 3.857521 3.277012 3.674040 17 H 4.044477 2.701502 2.143505 3.469547 4.647276 18 H 4.873882 4.653101 3.475870 2.142168 2.698363 19 S 4.906333 4.293678 3.213057 2.851128 3.789153 6 7 8 9 10 6 C 0.000000 7 H 4.924213 0.000000 8 H 2.182703 5.568626 0.000000 9 H 3.436898 3.719746 2.495422 0.000000 10 C 4.212782 1.083407 4.578120 2.642522 0.000000 11 C 3.686483 2.694734 5.312874 4.652220 2.917673 12 H 2.132231 4.928279 4.306587 5.008216 4.646601 13 H 1.089928 6.008049 2.460913 4.305346 5.300995 14 H 4.605313 2.101132 6.015011 4.937168 2.708560 15 O 4.919829 2.202705 5.632826 4.115246 2.257096 16 O 4.442895 4.326144 5.736888 5.327258 4.243296 17 H 4.866006 1.804545 4.765632 2.441348 1.082480 18 H 4.042520 3.723628 5.932316 5.600527 3.998401 19 S 4.686543 3.072325 5.873244 4.908582 3.215925 11 12 13 14 15 11 C 0.000000 12 H 2.651756 0.000000 13 H 4.583869 2.491256 0.000000 14 H 1.082796 3.712846 5.561217 0.000000 15 O 2.959512 4.860086 5.917910 2.803599 0.000000 16 O 3.110618 3.826839 5.119463 3.638831 2.604530 17 H 3.990445 5.595348 5.927345 3.733095 2.711713 18 H 1.081891 2.438587 4.761191 1.802576 3.769839 19 S 2.430102 4.113950 5.566846 2.580788 1.433338 16 17 18 19 16 O 0.000000 17 H 4.932540 0.000000 18 H 3.248110 5.068386 0.000000 19 S 1.420287 3.934117 2.884915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214057 0.7962335 0.6796656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5032628906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675339873970E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-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=2.64D-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=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-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 -0.000134201 -0.000165992 -0.000199368 2 6 -0.000545961 0.000091971 0.000148646 3 6 -0.000710626 0.000374995 0.000482026 4 6 -0.000450515 0.000225621 0.000432880 5 6 -0.000053040 -0.000038860 -0.000056699 6 6 0.000025827 -0.000170417 -0.000232759 7 1 -0.000110195 0.000068486 -0.000058867 8 1 0.000007299 -0.000034725 -0.000042710 9 1 -0.000060171 0.000002080 0.000005932 10 6 -0.002162479 0.001291488 0.001794643 11 6 -0.001620735 0.000414001 0.002182385 12 1 0.000008340 -0.000005558 -0.000018448 13 1 0.000020859 -0.000021695 -0.000041115 14 1 -0.000078467 0.000013561 0.000033388 15 8 0.003498978 -0.000481649 -0.001438725 16 8 0.000458405 -0.000884578 -0.000311619 17 1 -0.000345265 0.000122641 0.000362665 18 1 -0.000166926 0.000053486 0.000247625 19 16 0.002418874 -0.000854855 -0.003289881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498978 RMS 0.000958667 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015945179 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.06343 # 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 -2.822478 0.156983 -0.753195 2 6 0 -1.993201 1.185081 -0.477831 3 6 0 -0.818885 1.024921 0.386399 4 6 0 -0.537999 -0.323185 0.916790 5 6 0 -1.473196 -1.395513 0.558149 6 6 0 -2.555552 -1.167463 -0.215580 7 1 0 0.841121 2.060481 1.298358 8 1 0 -3.701213 0.277773 -1.383462 9 1 0 -2.168871 2.182408 -0.882559 10 6 0 0.011225 2.071470 0.602410 11 6 0 0.580884 -0.603499 1.634624 12 1 0 -1.255613 -2.387670 0.953251 13 1 0 -3.256931 -1.962512 -0.468199 14 1 0 1.196906 0.152043 2.105277 15 8 0 1.807063 1.123387 -0.463932 16 8 0 1.785072 -1.390448 -1.146002 17 1 0 -0.105763 3.025469 0.104759 18 1 0 0.816671 -1.604687 1.969503 19 16 0 2.050163 -0.277457 -0.306402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349264 0.000000 3 C 2.463002 1.466821 0.000000 4 C 2.870236 2.517428 1.475669 0.000000 5 C 2.439350 2.828979 2.513189 1.467346 0.000000 6 C 1.454110 2.432998 2.860934 2.462842 1.349874 7 H 4.610220 3.457535 2.158627 2.780185 4.224673 8 H 1.088118 2.135576 3.463879 3.957048 3.396145 9 H 2.132202 1.090562 2.184603 3.489326 3.919326 10 C 3.678695 2.443425 1.353147 2.476863 3.771662 11 C 4.226451 3.779867 2.483781 1.358588 2.450577 12 H 3.441262 3.918748 3.486808 2.185955 1.089873 13 H 2.182254 3.391821 3.949578 3.463839 2.134617 14 H 4.932174 4.232776 2.789242 2.155978 3.452243 15 O 4.738170 3.800790 2.761948 3.081928 4.260235 16 O 4.876306 4.621163 3.868184 3.284938 3.677018 17 H 4.042876 2.699789 2.142442 3.472709 4.649787 18 H 4.874420 4.654850 3.477944 2.141398 2.697993 19 S 4.912331 4.303161 3.226081 2.863019 3.796255 6 7 8 9 10 6 C 0.000000 7 H 4.924329 0.000000 8 H 2.182932 5.568034 0.000000 9 H 3.437444 3.719047 2.495318 0.000000 10 C 4.212854 1.083139 4.576378 2.640125 0.000000 11 C 3.684908 2.697700 5.312423 4.653884 2.923257 12 H 2.131880 4.929649 4.306480 5.008977 4.648860 13 H 1.089886 6.008263 2.460482 4.305338 5.300949 14 H 4.605260 2.102341 6.014872 4.937408 2.710839 15 O 4.933770 2.217398 5.648159 4.135797 2.293682 16 O 4.444820 4.332994 5.739222 5.335575 4.264780 17 H 4.866700 1.803460 4.763602 2.437614 1.082339 18 H 4.041985 3.726189 5.932732 5.602660 4.003974 19 S 4.691799 3.082692 5.877642 4.917635 3.240473 11 12 13 14 15 11 C 0.000000 12 H 2.649577 0.000000 13 H 4.582314 2.491295 0.000000 14 H 1.082516 3.713780 5.561546 0.000000 15 O 2.981542 4.869899 5.930162 2.813652 0.000000 16 O 3.130693 3.827150 5.119420 3.646372 2.604817 17 H 3.997672 5.598587 5.927740 3.735719 2.756851 18 H 1.081719 2.437251 4.760742 1.802530 3.787463 19 S 2.456149 4.119209 5.570533 2.593976 1.430482 16 17 18 19 16 O 0.000000 17 H 4.963868 0.000000 18 H 3.269567 5.076071 0.000000 19 S 1.419137 3.965652 2.909087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124750 0.7923028 0.6771144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0936031897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725361355143E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=7.24D-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=8.80D-08 Max=8.54D-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 -0.000154814 -0.000179238 -0.000209214 2 6 -0.000623127 0.000093455 0.000204521 3 6 -0.000771214 0.000397224 0.000524684 4 6 -0.000494794 0.000263702 0.000468146 5 6 -0.000065495 -0.000014703 -0.000052519 6 6 0.000044002 -0.000188664 -0.000272922 7 1 -0.000110668 0.000069290 -0.000034996 8 1 0.000006946 -0.000036627 -0.000045190 9 1 -0.000069411 0.000003392 0.000014984 10 6 -0.002151573 0.001224357 0.001776833 11 6 -0.001639254 0.000509560 0.002146936 12 1 0.000010137 -0.000002714 -0.000018132 13 1 0.000027059 -0.000025578 -0.000048522 14 1 -0.000084650 0.000027927 0.000045373 15 8 0.003583323 -0.000465710 -0.001381786 16 8 0.000482589 -0.000938413 -0.000344153 17 1 -0.000335687 0.000111408 0.000355258 18 1 -0.000170044 0.000064400 0.000249773 19 16 0.002516677 -0.000913069 -0.003379073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583323 RMS 0.000975422 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= -0.0002813095 Current lowest Hessian eigenvalue = 0.0000097249 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012482532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.32932 # 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 -2.823450 0.156060 -0.754534 2 6 0 -1.997510 1.185582 -0.476538 3 6 0 -0.823408 1.027988 0.389806 4 6 0 -0.540700 -0.321692 0.920108 5 6 0 -1.473855 -1.395613 0.557687 6 6 0 -2.555068 -1.168849 -0.217262 7 1 0 0.836704 2.063947 1.297449 8 1 0 -3.700944 0.275036 -1.386947 9 1 0 -2.174320 2.182804 -0.881069 10 6 0 -0.002677 2.078394 0.613397 11 6 0 0.570178 -0.600109 1.647715 12 1 0 -1.254818 -2.387807 0.951984 13 1 0 -3.254762 -1.964634 -0.472055 14 1 0 1.192482 0.156209 2.108142 15 8 0 1.823883 1.120900 -0.470146 16 8 0 1.787356 -1.394887 -1.147690 17 1 0 -0.129738 3.037085 0.127657 18 1 0 0.804977 -1.599898 1.986918 19 16 0 2.056074 -0.279471 -0.314296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348841 0.000000 3 C 2.463725 1.467618 0.000000 4 C 2.871171 2.518887 1.477423 0.000000 5 C 2.439471 2.829559 2.514976 1.468140 0.000000 6 C 1.454673 2.433400 2.862389 2.463527 1.349441 7 H 4.609490 3.457069 2.157081 2.780449 4.225457 8 H 1.088162 2.135328 3.464679 3.957996 3.395967 9 H 2.131917 1.090577 2.184876 3.490766 3.919915 10 C 3.677413 2.442219 1.351646 2.478700 3.773088 11 C 4.226027 3.780763 2.484979 1.356826 2.449298 12 H 3.441521 3.919359 3.488526 2.186278 1.089907 13 H 2.182468 3.391837 3.950958 3.464608 2.134428 14 H 4.931797 4.232757 2.788636 2.154932 3.452741 15 O 4.754944 3.821946 2.785013 3.099215 4.273682 16 O 4.880526 4.629738 3.879472 3.293536 3.680191 17 H 4.041615 2.698461 2.141582 3.475378 4.651923 18 H 4.874877 4.656334 3.479682 2.140734 2.697686 19 S 4.918664 4.313265 3.239850 2.875547 3.803489 6 7 8 9 10 6 C 0.000000 7 H 4.924372 0.000000 8 H 2.183116 5.567444 0.000000 9 H 3.437904 3.718378 2.495210 0.000000 10 C 4.212990 1.082911 4.575003 2.638250 0.000000 11 C 3.683581 2.700169 5.312018 4.655279 2.927858 12 H 2.131583 4.930712 4.306375 5.009596 4.650747 13 H 1.089846 6.008386 2.460127 4.305332 5.300975 14 H 4.605151 2.103156 6.014598 4.937390 2.712464 15 O 4.947940 2.233439 5.663896 4.157177 2.329631 16 O 4.446733 4.341194 5.741717 5.344701 4.285945 17 H 4.867348 1.802615 4.761980 2.434675 1.082210 18 H 4.041549 3.728288 5.933099 5.604497 4.008577 19 S 4.697131 3.094542 5.882288 4.927501 3.264751 11 12 13 14 15 11 C 0.000000 12 H 2.647738 0.000000 13 H 4.580995 2.491333 0.000000 14 H 1.082253 3.714566 5.561778 0.000000 15 O 3.003163 4.879742 5.942487 2.824334 0.000000 16 O 3.150791 3.827446 5.118988 3.655162 2.605683 17 H 4.003704 5.601319 5.928121 3.737651 2.801030 18 H 1.081557 2.436113 4.760364 1.802433 3.805007 19 S 2.481971 4.124385 5.574014 2.608411 1.428021 16 17 18 19 16 O 0.000000 17 H 4.994410 0.000000 18 H 3.291332 5.082534 0.000000 19 S 1.418064 3.996579 2.933318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037276 0.7882827 0.6744909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6821601944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774949727207E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=5.56D-06 Max=6.79D-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=8.34D-08 Max=7.42D-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 -0.000171752 -0.000186521 -0.000208414 2 6 -0.000678887 0.000095164 0.000254737 3 6 -0.000812382 0.000400206 0.000547805 4 6 -0.000528334 0.000293521 0.000485799 5 6 -0.000071907 0.000008877 -0.000044345 6 6 0.000062994 -0.000198834 -0.000306144 7 1 -0.000110050 0.000067655 -0.000013262 8 1 0.000005850 -0.000037114 -0.000045177 9 1 -0.000076907 0.000004800 0.000023984 10 6 -0.002056663 0.001120250 0.001689874 11 6 -0.001585879 0.000582775 0.002027687 12 1 0.000011467 0.000000082 -0.000016960 13 1 0.000032866 -0.000028319 -0.000054559 14 1 -0.000088399 0.000039556 0.000053823 15 8 0.003538497 -0.000443095 -0.001276846 16 8 0.000488562 -0.000943935 -0.000366831 17 1 -0.000312490 0.000097316 0.000331943 18 1 -0.000164717 0.000072143 0.000240203 19 16 0.002518129 -0.000944526 -0.003323317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538497 RMS 0.000955651 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010576951 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.59521 # 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 -2.824581 0.155014 -0.755893 2 6 0 -2.002249 1.186148 -0.474862 3 6 0 -0.828425 1.031043 0.393443 4 6 0 -0.543801 -0.319916 0.923564 5 6 0 -1.474526 -1.395565 0.557294 6 6 0 -2.554471 -1.170305 -0.219231 7 1 0 0.831387 2.067604 1.297610 8 1 0 -3.700778 0.272173 -1.390508 9 1 0 -2.180509 2.183337 -0.878864 10 6 0 -0.016199 2.084937 0.624129 11 6 0 0.559658 -0.596167 1.660432 12 1 0 -1.253907 -2.387768 0.950766 13 1 0 -3.252110 -1.967044 -0.476506 14 1 0 1.187315 0.160958 2.111603 15 8 0 1.840941 1.118521 -0.476049 16 8 0 1.789729 -1.399445 -1.149541 17 1 0 -0.152774 3.047849 0.149724 18 1 0 0.793365 -1.594492 2.004186 19 16 0 2.062155 -0.281667 -0.322245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348498 0.000000 3 C 2.464354 1.468289 0.000000 4 C 2.871949 2.520098 1.478895 0.000000 5 C 2.439550 2.830031 2.516490 1.468817 0.000000 6 C 1.455141 2.433756 2.863659 2.464131 1.349080 7 H 4.608794 3.456605 2.155680 2.780522 4.225973 8 H 1.088202 2.135125 3.465368 3.958788 3.395803 9 H 2.131677 1.090587 2.185103 3.491966 3.920395 10 C 3.676422 2.441311 1.350415 2.480190 3.774265 11 C 4.225633 3.781467 2.485931 1.355327 2.448235 12 H 3.441721 3.919860 3.489973 2.186551 1.089936 13 H 2.182651 3.391868 3.952162 3.465280 2.134276 14 H 4.931316 4.232509 2.787890 2.153935 3.453120 15 O 4.772186 3.843785 2.808769 3.116891 4.287277 16 O 4.884993 4.638920 3.891375 3.302804 3.683566 17 H 4.040692 2.697517 2.140890 3.477581 4.653716 18 H 4.875278 4.657584 3.481111 2.140164 2.697479 19 S 4.925335 4.324020 3.254362 2.888687 3.810836 6 7 8 9 10 6 C 0.000000 7 H 4.924318 0.000000 8 H 2.183266 5.566873 0.000000 9 H 3.438296 3.717788 2.495104 0.000000 10 C 4.213157 1.082719 4.573948 2.636836 0.000000 11 C 3.682468 2.702065 5.311644 4.656413 2.931528 12 H 2.131333 4.931439 4.306277 5.010103 4.652280 13 H 1.089808 6.008396 2.459836 4.305331 5.301044 14 H 4.604999 2.103466 6.014200 4.937119 2.713433 15 O 4.962291 2.250738 5.680069 4.179492 2.365020 16 O 4.448602 4.350563 5.744391 5.354660 4.306762 17 H 4.867967 1.801970 4.760780 2.432505 1.082087 18 H 4.041228 3.729832 5.933439 5.606058 4.012250 19 S 4.702502 3.107699 5.887216 4.938245 3.288768 11 12 13 14 15 11 C 0.000000 12 H 2.646219 0.000000 13 H 4.579889 2.491371 0.000000 14 H 1.082011 3.715254 5.561941 0.000000 15 O 3.024300 4.889576 5.954820 2.835506 0.000000 16 O 3.170848 3.827766 5.118133 3.665081 2.606985 17 H 4.008573 5.603579 5.928507 3.738843 2.844082 18 H 1.081405 2.435221 4.760093 1.802315 3.822227 19 S 2.507472 4.129466 5.577249 2.623905 1.425874 16 17 18 19 16 O 0.000000 17 H 5.023927 0.000000 18 H 3.313122 5.087783 0.000000 19 S 1.417061 4.026704 2.957300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952018 0.7841821 0.6717967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2702953305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000033 0.000056 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822627933587E-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=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-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= 36 RMS=7.87D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-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 -0.000184960 -0.000187790 -0.000199200 2 6 -0.000716820 0.000096716 0.000296433 3 6 -0.000835226 0.000391891 0.000555472 4 6 -0.000549882 0.000314102 0.000490617 5 6 -0.000073932 0.000029236 -0.000034996 6 6 0.000081807 -0.000202982 -0.000331031 7 1 -0.000107856 0.000064417 0.000004649 8 1 0.000004226 -0.000036550 -0.000043252 9 1 -0.000082696 0.000006079 0.000032203 10 6 -0.001917218 0.001003027 0.001561252 11 6 -0.001489117 0.000631401 0.001861084 12 1 0.000012399 0.000002568 -0.000015368 13 1 0.000038017 -0.000029916 -0.000059107 14 1 -0.000089600 0.000048378 0.000058878 15 8 0.003411202 -0.000422428 -0.001150329 16 8 0.000480866 -0.000912685 -0.000383241 17 1 -0.000282431 0.000083304 0.000299347 18 1 -0.000153591 0.000076550 0.000222841 19 16 0.002454811 -0.000955318 -0.003166252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411202 RMS 0.000912882 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009190444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.86110 # 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 -2.825883 0.153861 -0.757249 2 6 0 -2.007445 1.186789 -0.472799 3 6 0 -0.833932 1.034115 0.397309 4 6 0 -0.547288 -0.317868 0.927176 5 6 0 -1.475203 -1.395381 0.556965 6 6 0 -2.553739 -1.171838 -0.221490 7 1 0 0.825268 2.071409 1.298715 8 1 0 -3.700757 0.269191 -1.394081 9 1 0 -2.187490 2.184024 -0.875908 10 6 0 -0.029386 2.091140 0.634553 11 6 0 0.549345 -0.591713 1.672725 12 1 0 -1.252878 -2.387562 0.949601 13 1 0 -3.248949 -1.969738 -0.481571 14 1 0 1.181492 0.166285 2.115557 15 8 0 1.858248 1.116176 -0.481649 16 8 0 1.792183 -1.404058 -1.151580 17 1 0 -0.174778 3.057781 0.170736 18 1 0 0.782007 -1.588535 2.021069 19 16 0 2.068398 -0.284047 -0.330189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348218 0.000000 3 C 2.464898 1.468854 0.000000 4 C 2.872596 2.521107 1.480129 0.000000 5 C 2.439600 2.830424 2.517771 1.469393 0.000000 6 C 1.455533 2.434073 2.864765 2.464659 1.348779 7 H 4.608132 3.456165 2.154404 2.780395 4.226227 8 H 1.088237 2.134959 3.465959 3.959449 3.395655 9 H 2.131476 1.090592 2.185290 3.492970 3.920793 10 C 3.675671 2.440655 1.349400 2.481365 3.775213 11 C 4.225259 3.781999 2.486656 1.354045 2.447365 12 H 3.441876 3.920278 3.491192 2.186777 1.089961 13 H 2.182809 3.391912 3.953210 3.465864 2.134155 14 H 4.930743 4.232061 2.787012 2.152983 3.453409 15 O 4.789894 3.866348 2.833220 3.134944 4.300992 16 O 4.889698 4.648699 3.903873 3.312727 3.687142 17 H 4.040082 2.696928 2.140337 3.479363 4.655205 18 H 4.875639 4.658631 3.482261 2.139678 2.697388 19 S 4.932356 4.335458 3.269606 2.902400 3.818274 6 7 8 9 10 6 C 0.000000 7 H 4.924161 0.000000 8 H 2.183388 5.566331 0.000000 9 H 3.438635 3.717308 2.495008 0.000000 10 C 4.213335 1.082559 4.573163 2.635817 0.000000 11 C 3.681538 2.703375 5.311292 4.657307 2.934354 12 H 2.131121 4.931836 4.306193 5.010528 4.653489 13 H 1.089773 6.008289 2.459596 4.305338 5.301136 14 H 4.604814 2.103242 6.013693 4.936616 2.713792 15 O 4.976777 2.269189 5.696705 4.202824 2.399922 16 O 4.450397 4.360933 5.747257 5.365457 4.327215 17 H 4.868569 1.801487 4.759980 2.431034 1.081970 18 H 4.041027 3.730799 5.933765 5.607369 4.015070 19 S 4.707881 3.121998 5.892461 4.949926 3.312542 11 12 13 14 15 11 C 0.000000 12 H 2.644993 0.000000 13 H 4.578971 2.491411 0.000000 14 H 1.081791 3.715878 5.562056 0.000000 15 O 3.044904 4.899364 5.967103 2.847063 0.000000 16 O 3.190806 3.828138 5.116827 3.676016 2.608591 17 H 4.012372 5.605416 5.928910 3.739324 2.885937 18 H 1.081262 2.434593 4.759950 1.802195 3.838926 19 S 2.532557 4.134431 5.580202 2.640278 1.423983 16 17 18 19 16 O 0.000000 17 H 5.052273 0.000000 18 H 3.334694 5.091897 0.000000 19 S 1.416122 4.055931 2.980755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869264 0.7800101 0.6690325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8590180744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000502 0.000229 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867536920646E-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=7.41D-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=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194778 -0.000183897 -0.000183514 2 6 -0.000739630 0.000097558 0.000328663 3 6 -0.000841471 0.000377034 0.000550684 4 6 -0.000559272 0.000325780 0.000484907 5 6 -0.000072502 0.000045441 -0.000026541 6 6 0.000099000 -0.000202326 -0.000346889 7 1 -0.000104128 0.000060438 0.000018047 8 1 0.000002267 -0.000035234 -0.000039963 9 1 -0.000086828 0.000007030 0.000039209 10 6 -0.001758748 0.000887503 0.001410543 11 6 -0.001368913 0.000656211 0.001672621 12 1 0.000013054 0.000004632 -0.000013720 13 1 0.000042307 -0.000030423 -0.000062056 14 1 -0.000088537 0.000054471 0.000061093 15 8 0.003234119 -0.000406415 -0.001018770 16 8 0.000463142 -0.000855488 -0.000395616 17 1 -0.000250383 0.000070836 0.000262677 18 1 -0.000139039 0.000077839 0.000201023 19 16 0.002350340 -0.000950991 -0.002942396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234119 RMS 0.000856674 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008116392 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.12699 # 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 -2.827369 0.152618 -0.758575 2 6 0 -2.013121 1.187511 -0.470347 3 6 0 -0.839917 1.037227 0.401396 4 6 0 -0.551137 -0.315562 0.930945 5 6 0 -1.475878 -1.395073 0.556690 6 6 0 -2.552856 -1.173445 -0.224029 7 1 0 0.818443 2.075354 1.300608 8 1 0 -3.700923 0.266101 -1.397603 9 1 0 -2.195304 2.184874 -0.872183 10 6 0 -0.042284 2.097054 0.644612 11 6 0 0.539260 -0.586798 1.684551 12 1 0 -1.251723 -2.387202 0.948477 13 1 0 -3.245266 -1.972706 -0.487248 14 1 0 1.175101 0.172156 2.119914 15 8 0 1.875807 1.113800 -0.486963 16 8 0 1.794708 -1.408659 -1.153835 17 1 0 -0.195740 3.066940 0.190531 18 1 0 0.771042 -1.582105 2.037367 19 16 0 2.074800 -0.286619 -0.338058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347990 0.000000 3 C 2.465367 1.469330 0.000000 4 C 2.873134 2.521953 1.481166 0.000000 5 C 2.439631 2.830755 2.518858 1.469883 0.000000 6 C 1.455865 2.434359 2.865727 2.465118 1.348526 7 H 4.607504 3.455764 2.153241 2.780086 4.226249 8 H 1.088270 2.134824 3.466466 3.960002 3.395524 9 H 2.131309 1.090594 2.185445 3.493814 3.921131 10 C 3.675115 2.440206 1.348557 2.482264 3.775960 11 C 4.224901 3.782381 2.487181 1.352944 2.446663 12 H 3.442001 3.920633 3.492219 2.186965 1.089983 13 H 2.182947 3.391966 3.954123 3.466370 2.134057 14 H 4.930096 4.231449 2.786027 2.152072 3.453631 15 O 4.808067 3.889663 2.858356 3.153347 4.314794 16 O 4.894631 4.659058 3.916931 3.323276 3.690909 17 H 4.039746 2.696644 2.139898 3.480782 4.656435 18 H 4.875973 4.659503 3.483171 2.139266 2.697412 19 S 4.939739 4.347604 3.285564 2.916634 3.825775 6 7 8 9 10 6 C 0.000000 7 H 4.923908 0.000000 8 H 2.183490 5.565825 0.000000 9 H 3.438932 3.716945 2.494923 0.000000 10 C 4.213511 1.082429 4.572600 2.635123 0.000000 11 C 3.680763 2.704147 5.310957 4.657992 2.936448 12 H 2.130944 4.931935 4.306123 5.010890 4.654420 13 H 1.089740 6.008073 2.459396 4.305353 5.301240 14 H 4.604604 2.102529 6.013099 4.935920 2.713627 15 O 4.991361 2.288671 5.713823 4.227238 2.434404 16 O 4.452099 4.372154 5.750322 5.377081 4.347296 17 H 4.869161 1.801133 4.759535 2.430156 1.081858 18 H 4.040942 3.731228 5.934084 5.608459 4.017148 19 S 4.713244 3.137287 5.898060 4.962595 3.336103 11 12 13 14 15 11 C 0.000000 12 H 2.644026 0.000000 13 H 4.578218 2.491451 0.000000 14 H 1.081595 3.716457 5.562137 0.000000 15 O 3.064941 4.909068 5.979290 2.858932 0.000000 16 O 3.210614 3.828577 5.115058 3.687862 2.610383 17 H 4.015237 5.606893 5.929336 3.739184 2.926613 18 H 1.081128 2.434222 4.759935 1.802085 3.854952 19 S 2.557134 4.139248 5.582853 2.657359 1.422302 16 17 18 19 16 O 0.000000 17 H 5.079389 0.000000 18 H 3.355853 5.095006 0.000000 19 S 1.415245 4.084252 3.003450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789241 0.7757763 0.6661986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4491036480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909241585265E-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=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-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=6.86D-08 Max=5.28D-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 -0.000201821 -0.000175986 -0.000163010 2 6 -0.000749616 0.000097192 0.000351441 3 6 -0.000833220 0.000358557 0.000535719 4 6 -0.000556985 0.000329521 0.000469969 5 6 -0.000068133 0.000057495 -0.000020502 6 6 0.000113217 -0.000197746 -0.000353561 7 1 -0.000099211 0.000056385 0.000026958 8 1 0.000000122 -0.000033407 -0.000035771 9 1 -0.000089384 0.000007518 0.000044778 10 6 -0.001597319 0.000781863 0.001251778 11 6 -0.001239041 0.000660126 0.001479563 12 1 0.000013566 0.000006255 -0.000012302 13 1 0.000045583 -0.000029936 -0.000063345 14 1 -0.000085681 0.000058043 0.000061122 15 8 0.003030141 -0.000394916 -0.000891730 16 8 0.000438406 -0.000781999 -0.000405094 17 1 -0.000219484 0.000060405 0.000225725 18 1 -0.000122996 0.000076521 0.000177369 19 16 0.002221856 -0.000935892 -0.002679105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030141 RMS 0.000793745 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007261235 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.39288 # 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 -2.829055 0.151300 -0.759839 2 6 0 -2.019291 1.188316 -0.467509 3 6 0 -0.846358 1.040394 0.405683 4 6 0 -0.555315 -0.313014 0.934854 5 6 0 -1.476534 -1.394652 0.556447 6 6 0 -2.551819 -1.175124 -0.226828 7 1 0 0.811006 2.079456 1.303115 8 1 0 -3.701320 0.262916 -1.401004 9 1 0 -2.203975 2.185884 -0.867686 10 6 0 -0.054941 2.102741 0.654257 11 6 0 0.529423 -0.581481 1.695878 12 1 0 -1.250420 -2.386698 0.947368 13 1 0 -3.241069 -1.975927 -0.493504 14 1 0 1.168221 0.178522 2.124602 15 8 0 1.893619 1.111342 -0.492003 16 8 0 1.797290 -1.413189 -1.156337 17 1 0 -0.215724 3.075415 0.209014 18 1 0 0.760570 -1.575288 2.052925 19 16 0 2.081355 -0.289391 -0.345783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347804 0.000000 3 C 2.465769 1.469734 0.000000 4 C 2.873580 2.522665 1.482039 0.000000 5 C 2.439649 2.831041 2.519782 1.470298 0.000000 6 C 1.456147 2.434618 2.866564 2.465515 1.348314 7 H 4.606909 3.455405 2.152182 2.779634 4.226083 8 H 1.088300 2.134713 3.466900 3.960463 3.395411 9 H 2.131170 1.090593 2.185576 3.494527 3.921423 10 C 3.674710 2.439919 1.347854 2.482938 3.776539 11 C 4.224558 3.782641 2.487540 1.351995 2.446102 12 H 3.442104 3.920940 3.493086 2.187120 1.090002 13 H 2.183068 3.392028 3.954918 3.466808 2.133978 14 H 4.929398 4.230716 2.784966 2.151206 3.453798 15 O 4.826703 3.913744 2.884154 3.172064 4.328647 16 O 4.899786 4.669968 3.930503 3.334399 3.694847 17 H 4.039631 2.696605 2.139554 3.481899 4.657451 18 H 4.876285 4.660228 3.483879 2.138919 2.697538 19 S 4.947502 4.360474 3.302201 2.931317 3.833301 6 7 8 9 10 6 C 0.000000 7 H 4.923577 0.000000 8 H 2.183575 5.565354 0.000000 9 H 3.439196 3.716694 2.494850 0.000000 10 C 4.213681 1.082323 4.572213 2.634686 0.000000 11 C 3.680118 2.704466 5.310637 4.658502 2.937942 12 H 2.130795 4.931792 4.306067 5.011207 4.655120 13 H 1.089710 6.007769 2.459228 4.305375 5.301349 14 H 4.604377 2.101426 6.012441 4.935078 2.713053 15 O 5.006013 2.309057 5.731444 4.252770 2.468535 16 O 4.453696 4.384089 5.753599 5.389506 4.367009 17 H 4.869742 1.800879 4.759379 2.429751 1.081753 18 H 4.040956 3.731208 5.934398 5.609359 4.018610 19 S 4.718578 3.153425 5.904055 4.976286 3.359484 11 12 13 14 15 11 C 0.000000 12 H 2.643278 0.000000 13 H 4.577607 2.491492 0.000000 14 H 1.081422 3.716997 5.562192 0.000000 15 O 3.084396 4.918643 5.991348 2.871058 0.000000 16 O 3.230225 3.829077 5.112835 3.700518 2.612255 17 H 4.017325 5.608070 5.929781 3.738552 2.966199 18 H 1.081001 2.434076 4.760035 1.801990 3.870198 19 S 2.581122 4.143870 5.585197 2.674988 1.420802 16 17 18 19 16 O 0.000000 17 H 5.105289 0.000000 18 H 3.376452 5.097274 0.000000 19 S 1.414430 4.111727 3.025195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712137 0.7714905 0.6632947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0411750537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000029 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947591635526E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206864 -0.000165218 -0.000139063 2 6 -0.000748811 0.000095315 0.000365231 3 6 -0.000812844 0.000338263 0.000512503 4 6 -0.000544087 0.000326627 0.000446852 5 6 -0.000061106 0.000065825 -0.000017835 6 6 0.000123431 -0.000189935 -0.000351442 7 1 -0.000093535 0.000052644 0.000031921 8 1 -0.000002115 -0.000031262 -0.000031032 9 1 -0.000090477 0.000007478 0.000048844 10 6 -0.001442539 0.000689581 0.001094871 11 6 -0.001108778 0.000647309 0.001293021 12 1 0.000014082 0.000007466 -0.000011311 13 1 0.000047759 -0.000028599 -0.000063007 14 1 -0.000081557 0.000059455 0.000059574 15 8 0.002815219 -0.000386735 -0.000774011 16 8 0.000409267 -0.000700191 -0.000411884 17 1 -0.000191465 0.000051940 0.000190981 18 1 -0.000106891 0.000073258 0.000153784 19 16 0.002081313 -0.000913220 -0.002397997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815219 RMS 0.000728756 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006588019 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.65877 # 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 -2.830961 0.149923 -0.761004 2 6 0 -2.025960 1.189201 -0.464294 3 6 0 -0.853226 1.043629 0.410140 4 6 0 -0.559778 -0.310241 0.938868 5 6 0 -1.477151 -1.394128 0.556208 6 6 0 -2.550633 -1.176865 -0.229856 7 1 0 0.803041 2.083752 1.306062 8 1 0 -3.701995 0.259648 -1.404211 9 1 0 -2.213512 2.187045 -0.862436 10 6 0 -0.067406 2.108261 0.663443 11 6 0 0.519853 -0.575822 1.706681 12 1 0 -1.248937 -2.386067 0.946226 13 1 0 -3.236387 -1.979374 -0.500277 14 1 0 1.160928 0.185323 2.129559 15 8 0 1.911679 1.108757 -0.496779 16 8 0 1.799916 -1.417594 -1.159109 17 1 0 -0.234845 3.083306 0.226149 18 1 0 0.750658 -1.568170 2.067630 19 16 0 2.088058 -0.292372 -0.353300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347651 0.000000 3 C 2.466115 1.470078 0.000000 4 C 2.873950 2.523267 1.482777 0.000000 5 C 2.439660 2.831290 2.520570 1.470650 0.000000 6 C 1.456388 2.434854 2.867294 2.465859 1.348134 7 H 4.606347 3.455087 2.151222 2.779085 4.225779 8 H 1.088327 2.134621 3.467272 3.960848 3.395313 9 H 2.131055 1.090589 2.185687 3.495135 3.921680 10 C 3.674421 2.439752 1.347263 2.483433 3.776984 11 C 4.224231 3.782803 2.487767 1.351174 2.445656 12 H 3.442191 3.921208 3.493822 2.187247 1.090018 13 H 2.183175 3.392094 3.955612 3.467187 2.133914 14 H 4.928670 4.229905 2.783866 2.150385 3.453919 15 O 4.845803 3.938594 2.910574 3.191039 4.342509 16 O 4.905162 4.681396 3.944530 3.346026 3.698923 17 H 4.039682 2.696746 2.139283 3.482774 4.658291 18 H 4.876577 4.660830 3.484423 2.138628 2.697743 19 S 4.955663 4.374074 3.319472 2.946362 3.840806 6 7 8 9 10 6 C 0.000000 7 H 4.923190 0.000000 8 H 2.183647 5.564916 0.000000 9 H 3.439432 3.716537 2.494786 0.000000 10 C 4.213841 1.082238 4.571958 2.634442 0.000000 11 C 3.679580 2.704446 5.310335 4.658871 2.938967 12 H 2.130669 4.931469 4.306026 5.011488 4.655639 13 H 1.089682 6.007399 2.459087 4.305401 5.301457 14 H 4.604138 2.100063 6.011745 4.934144 2.712194 15 O 5.020711 2.330220 5.749587 4.279440 2.502379 16 O 4.455192 4.396618 5.757103 5.402688 4.386370 17 H 4.870306 1.800702 4.759438 2.429697 1.081653 18 H 4.041050 3.730853 5.934704 5.610100 4.019592 19 S 4.723878 3.170287 5.910487 4.991016 3.382726 11 12 13 14 15 11 C 0.000000 12 H 2.642706 0.000000 13 H 4.577113 2.491531 0.000000 14 H 1.081270 3.717496 5.562224 0.000000 15 O 3.103260 4.928038 6.003262 2.883402 0.000000 16 O 3.249599 3.829606 5.110186 3.713890 2.614120 17 H 4.018802 5.609006 5.930235 3.737574 3.004835 18 H 1.080883 2.434108 4.760227 1.801913 3.884598 19 S 2.604445 4.148237 5.587244 2.693019 1.419458 16 17 18 19 16 O 0.000000 17 H 5.130038 0.000000 18 H 3.396389 5.098872 0.000000 19 S 1.413675 4.138459 3.045850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638119 0.7671628 0.6603212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6357766561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982621687007E-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=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-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=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-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 -0.000210701 -0.000152673 -0.000112817 2 6 -0.000739047 0.000091884 0.000370773 3 6 -0.000782871 0.000317235 0.000482770 4 6 -0.000522172 0.000318467 0.000416801 5 6 -0.000051634 0.000070972 -0.000018934 6 6 0.000129081 -0.000179536 -0.000341450 7 1 -0.000087506 0.000049359 0.000033760 8 1 -0.000004408 -0.000028953 -0.000025996 9 1 -0.000090252 0.000006915 0.000051440 10 6 -0.001299512 0.000611099 0.000946535 11 6 -0.000984090 0.000622393 0.001119546 12 1 0.000014696 0.000008322 -0.000010866 13 1 0.000048806 -0.000026589 -0.000061177 14 1 -0.000076620 0.000059165 0.000056962 15 8 0.002600241 -0.000380409 -0.000667371 16 8 0.000377897 -0.000616406 -0.000415738 17 1 -0.000167039 0.000045121 0.000159849 18 1 -0.000091659 0.000068745 0.000131524 19 16 0.001936790 -0.000885110 -0.002115610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600241 RMS 0.000664837 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006086170 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.92467 # 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 -2.833112 0.148500 -0.762026 2 6 0 -2.033124 1.190160 -0.460719 3 6 0 -0.860484 1.046936 0.414724 4 6 0 -0.564471 -0.307261 0.942935 5 6 0 -1.477700 -1.393511 0.555935 6 6 0 -2.549315 -1.178654 -0.233071 7 1 0 0.794623 2.088282 1.309286 8 1 0 -3.703002 0.256315 -1.407144 9 1 0 -2.223906 2.188336 -0.856472 10 6 0 -0.079729 2.113676 0.672139 11 6 0 0.510561 -0.569878 1.716943 12 1 0 -1.247230 -2.385325 0.944986 13 1 0 -3.231269 -1.983013 -0.507477 14 1 0 1.153289 0.192496 2.134732 15 8 0 1.929981 1.106014 -0.501297 16 8 0 1.802571 -1.421829 -1.162170 17 1 0 -0.253243 3.090717 0.241954 18 1 0 0.741340 -1.560825 2.081411 19 16 0 2.094903 -0.295568 -0.360547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347525 0.000000 3 C 2.466413 1.470374 0.000000 4 C 2.874256 2.523779 1.483402 0.000000 5 C 2.439664 2.831508 2.521246 1.470950 0.000000 6 C 1.456596 2.435069 2.867933 2.466155 1.347981 7 H 4.605818 3.454808 2.150354 2.778485 4.225385 8 H 1.088352 2.134545 3.467592 3.961170 3.395228 9 H 2.130959 1.090584 2.185784 3.495654 3.921906 10 C 3.674216 2.439672 1.346764 2.483796 3.777325 11 C 4.223921 3.782893 2.487896 1.350463 2.445300 12 H 3.442264 3.921445 3.494448 2.187353 1.090033 13 H 2.183270 3.392162 3.956219 3.467514 2.133861 14 H 4.927934 4.229058 2.782764 2.149613 3.454001 15 O 4.865375 3.964206 2.937563 3.210209 4.356335 16 O 4.910764 4.693302 3.958946 3.358067 3.703089 17 H 4.039845 2.697006 2.139072 3.483460 4.658989 18 H 4.876847 4.661330 3.484839 2.138385 2.698001 19 S 4.964244 4.388398 3.337316 2.961668 3.848235 6 7 8 9 10 6 C 0.000000 7 H 4.922770 0.000000 8 H 2.183708 5.564507 0.000000 9 H 3.439643 3.716454 2.494730 0.000000 10 C 4.213988 1.082171 4.571796 2.634334 0.000000 11 C 3.679131 2.704199 5.310050 4.659133 2.939647 12 H 2.130562 4.931028 4.305995 5.011738 4.656019 13 H 1.089657 6.006986 2.458967 4.305430 5.301562 14 H 4.603892 2.098572 6.011034 4.933165 2.711170 15 O 5.035449 2.352042 5.768280 4.307243 2.535995 16 O 4.456598 4.409641 5.760861 5.416573 4.405399 17 H 4.870844 1.800582 4.759643 2.429885 1.081561 18 H 4.041199 3.730281 5.934997 5.610708 4.020219 19 S 4.729149 3.187760 5.917402 5.006779 3.405866 11 12 13 14 15 11 C 0.000000 12 H 2.642271 0.000000 13 H 4.576711 2.491569 0.000000 14 H 1.081139 3.717950 5.562235 0.000000 15 O 3.121532 4.937191 6.015033 2.895930 0.000000 16 O 3.268701 3.830107 5.107161 3.727891 2.615908 17 H 4.019819 5.609750 5.930684 3.736391 3.042686 18 H 1.080774 2.434271 4.760484 1.801855 3.898112 19 S 2.627043 4.152271 5.589022 2.711321 1.418253 16 17 18 19 16 O 0.000000 17 H 5.153737 0.000000 18 H 3.415603 5.099965 0.000000 19 S 1.412983 4.164580 3.065316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567352 0.7628032 0.6572786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2334216737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101448014286E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=1.98D-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=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-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=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214005 -0.000139265 -0.000085257 2 6 -0.000721999 0.000087063 0.000368995 3 6 -0.000745795 0.000296178 0.000448214 4 6 -0.000493197 0.000306354 0.000381379 5 6 -0.000040022 0.000073492 -0.000023659 6 6 0.000130069 -0.000167191 -0.000324915 7 1 -0.000081449 0.000046510 0.000033364 8 1 -0.000006737 -0.000026598 -0.000020857 9 1 -0.000088871 0.000005896 0.000052676 10 6 -0.001170350 0.000545058 0.000810904 11 6 -0.000868437 0.000589795 0.000962433 12 1 0.000015467 0.000008888 -0.000011002 13 1 0.000048772 -0.000024105 -0.000058103 14 1 -0.000071302 0.000057636 0.000053672 15 8 0.002392338 -0.000374698 -0.000571795 16 8 0.000346085 -0.000535217 -0.000416182 17 1 -0.000146237 0.000039579 0.000132911 18 1 -0.000077829 0.000063603 0.000111304 19 16 0.001793500 -0.000852980 -0.001844082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392338 RMS 0.000603985 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005754174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.19056 # 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 -2.835539 0.147046 -0.762859 2 6 0 -2.040773 1.191183 -0.456811 3 6 0 -0.868088 1.050318 0.419385 4 6 0 -0.569337 -0.304096 0.946995 5 6 0 -1.478149 -1.392812 0.555582 6 6 0 -2.547889 -1.180477 -0.236420 7 1 0 0.785812 2.093081 1.312649 8 1 0 -3.704403 0.252932 -1.409716 9 1 0 -2.235127 2.189734 -0.849853 10 6 0 -0.091954 2.119036 0.680328 11 6 0 0.501557 -0.563697 1.726656 12 1 0 -1.245242 -2.384490 0.943566 13 1 0 -3.225781 -1.986804 -0.514994 14 1 0 1.145361 0.199991 2.140073 15 8 0 1.948520 1.103087 -0.505553 16 8 0 1.805246 -1.425861 -1.165530 17 1 0 -0.271068 3.097743 0.256489 18 1 0 0.732632 -1.553315 2.094233 19 16 0 2.101880 -0.298982 -0.367476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347420 0.000000 3 C 2.466670 1.470630 0.000000 4 C 2.874509 2.524214 1.483934 0.000000 5 C 2.439663 2.831699 2.521826 1.471206 0.000000 6 C 1.456776 2.435264 2.868494 2.466412 1.347849 7 H 4.605319 3.454561 2.149573 2.777874 4.224941 8 H 1.088376 2.134481 3.467869 3.961440 3.395155 9 H 2.130877 1.090578 2.185871 3.496099 3.922105 10 C 3.674070 2.439650 1.346341 2.484063 3.777589 11 C 4.223630 3.782932 2.487957 1.349844 2.445012 12 H 3.442325 3.921653 3.494984 2.187441 1.090046 13 H 2.183355 3.392231 3.956752 3.467797 2.133817 14 H 4.927208 4.228206 2.781691 2.148890 3.454047 15 O 4.885431 3.990563 2.965059 3.229499 4.370079 16 O 4.916611 4.705642 3.973680 3.370425 3.707291 17 H 4.040074 2.697337 2.138906 3.484002 4.659570 18 H 4.877094 4.661746 3.485158 2.138183 2.698289 19 S 4.973266 4.403425 3.355663 2.977123 3.855530 6 7 8 9 10 6 C 0.000000 7 H 4.922333 0.000000 8 H 2.183760 5.564122 0.000000 9 H 3.439832 3.716427 2.494679 0.000000 10 C 4.214123 1.082117 4.571697 2.634320 0.000000 11 C 3.678751 2.703825 5.309785 4.659316 2.940087 12 H 2.130470 4.930522 4.305972 5.011961 4.656298 13 H 1.089634 6.006548 2.458866 4.305461 5.301658 14 H 4.603641 2.097068 6.010326 4.932184 2.710081 15 O 5.050227 2.374413 5.787557 4.336156 2.569436 16 O 4.457941 4.423073 5.764911 5.431095 4.424122 17 H 4.871349 1.800504 4.759935 2.430227 1.081476 18 H 4.041382 3.729598 5.935273 5.611208 4.020601 19 S 4.734402 3.205749 5.924846 5.023547 3.428938 11 12 13 14 15 11 C 0.000000 12 H 2.641936 0.000000 13 H 4.576382 2.491603 0.000000 14 H 1.081026 3.718354 5.562224 0.000000 15 O 3.139208 4.946034 6.026683 2.908606 0.000000 16 O 3.287502 3.830500 5.103830 3.742440 2.617571 17 H 4.020508 5.610345 5.931116 3.735121 3.079924 18 H 1.080672 2.434517 4.760779 1.801812 3.910722 19 S 2.648867 4.155888 5.590570 2.729782 1.417174 16 17 18 19 16 O 0.000000 17 H 5.176506 0.000000 18 H 3.434064 5.100692 0.000000 19 S 1.412352 4.190222 3.083538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5499998 0.7584213 0.6541681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8346255002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000505 0.000248 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104337936592E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=5.10D-06 Max=5.98D-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=9.08D-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 -0.000217198 -0.000125750 -0.000057307 2 6 -0.000699198 0.000081187 0.000361065 3 6 -0.000703967 0.000275529 0.000410479 4 6 -0.000459224 0.000291502 0.000342369 5 6 -0.000026799 0.000073896 -0.000031405 6 6 0.000126763 -0.000153552 -0.000303464 7 1 -0.000075567 0.000043984 0.000031521 8 1 -0.000009095 -0.000024290 -0.000015748 9 1 -0.000086523 0.000004528 0.000052735 10 6 -0.001055247 0.000489375 0.000690008 11 6 -0.000763524 0.000553212 0.000822739 12 1 0.000016396 0.000009238 -0.000011667 13 1 0.000047753 -0.000021347 -0.000054086 14 1 -0.000065927 0.000055286 0.000049992 15 8 0.002195830 -0.000368672 -0.000486415 16 8 0.000315182 -0.000459685 -0.000412815 17 1 -0.000128736 0.000034986 0.000110183 18 1 -0.000065614 0.000058324 0.000093421 19 16 0.001654695 -0.000817751 -0.001591602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195830 RMS 0.000547347 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005583722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.45645 # 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 -2.838272 0.145575 -0.763454 2 6 0 -2.048889 1.192258 -0.452603 3 6 0 -0.875995 1.053770 0.424069 4 6 0 -0.574316 -0.300765 0.950981 5 6 0 -1.478464 -1.392043 0.555099 6 6 0 -2.546388 -1.182317 -0.239850 7 1 0 0.776657 2.098172 1.316040 8 1 0 -3.706264 0.249518 -1.411833 9 1 0 -2.247135 2.191210 -0.842652 10 6 0 -0.104120 2.124381 0.688006 11 6 0 0.492848 -0.557317 1.735813 12 1 0 -1.242912 -2.383581 0.941875 13 1 0 -3.220001 -1.990707 -0.522707 14 1 0 1.137194 0.207765 2.145540 15 8 0 1.967288 1.099962 -0.509537 16 8 0 1.807931 -1.429669 -1.169188 17 1 0 -0.288459 3.104470 0.269838 18 1 0 0.724531 -1.545683 2.106091 19 16 0 2.108977 -0.302612 -0.374051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466893 1.470854 0.000000 4 C 2.874718 2.524585 1.484389 0.000000 5 C 2.439658 2.831865 2.522328 1.471426 0.000000 6 C 1.456933 2.435441 2.868987 2.466634 1.347736 7 H 4.604851 3.454343 2.148872 2.777282 4.224477 8 H 1.088397 2.134426 3.468109 3.961666 3.395090 9 H 2.130807 1.090571 2.185950 3.496481 3.922278 10 C 3.673962 2.439665 1.345980 2.484265 3.777793 11 C 4.223358 3.782936 2.487972 1.349303 2.444775 12 H 3.442376 3.921835 3.495444 2.187516 1.090059 13 H 2.183432 3.392298 3.957220 3.468042 2.133780 14 H 4.926504 4.227374 2.780668 2.148218 3.454063 15 O 4.905990 4.017640 2.992993 3.248830 4.383691 16 O 4.922724 4.718374 3.988658 3.382993 3.711465 17 H 4.040335 2.697701 2.138775 3.484436 4.660056 18 H 4.877316 4.662091 3.485403 2.138014 2.698587 19 S 4.982748 4.419124 3.374437 2.992620 3.862630 6 7 8 9 10 6 C 0.000000 7 H 4.921893 0.000000 8 H 2.183805 5.563758 0.000000 9 H 3.440001 3.716440 2.494633 0.000000 10 C 4.214242 1.082074 4.571638 2.634367 0.000000 11 C 3.678427 2.703401 5.309538 4.659441 2.940369 12 H 2.130390 4.929987 4.305955 5.012156 4.656503 13 H 1.089613 6.006097 2.458780 4.305492 5.301744 14 H 4.603389 2.095638 6.009636 4.931230 2.709001 15 O 5.065057 2.397239 5.807459 4.366136 2.602743 16 O 4.459254 4.436840 5.769305 5.446186 4.442564 17 H 4.871814 1.800458 4.760269 2.430656 1.081398 18 H 4.041582 3.728884 5.935527 5.611618 4.020821 19 S 4.739654 3.224166 5.932863 5.041274 3.451964 11 12 13 14 15 11 C 0.000000 12 H 2.641674 0.000000 13 H 4.576109 2.491633 0.000000 14 H 1.080929 3.718708 5.562191 0.000000 15 O 3.156286 4.954498 6.038243 2.921388 0.000000 16 O 3.305975 3.830688 5.100275 3.757459 2.619078 17 H 4.020971 5.610822 5.931517 3.733852 3.116709 18 H 1.080579 2.434811 4.761089 1.801784 3.922422 19 S 2.669883 4.158996 5.591938 2.748306 1.416209 16 17 18 19 16 O 0.000000 17 H 5.198467 0.000000 18 H 3.451763 5.101167 0.000000 19 S 1.411782 4.215508 3.100487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436222 0.7540265 0.6509917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4399194748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000507 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106956159532E-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=5.08D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-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=8.84D-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 -0.000220443 -0.000112740 -0.000029833 2 6 -0.000672070 0.000074660 0.000348306 3 6 -0.000659444 0.000255571 0.000371198 4 6 -0.000422337 0.000274893 0.000301620 5 6 -0.000012601 0.000072690 -0.000041276 6 6 0.000119807 -0.000139231 -0.000278797 7 1 -0.000069990 0.000041663 0.000028860 8 1 -0.000011429 -0.000022098 -0.000010808 9 1 -0.000083401 0.000002943 0.000051824 10 6 -0.000953266 0.000441933 0.000584244 11 6 -0.000669790 0.000515380 0.000700093 12 1 0.000017430 0.000009459 -0.000012755 13 1 0.000045910 -0.000018500 -0.000049480 14 1 -0.000060716 0.000052444 0.000046119 15 8 0.002012946 -0.000361814 -0.000410112 16 8 0.000286133 -0.000391444 -0.000405457 17 1 -0.000114044 0.000031083 0.000091341 18 1 -0.000055034 0.000053237 0.000077917 19 16 0.001522339 -0.000780128 -0.001363004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012946 RMS 0.000495463 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005564563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.72235 # 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 -2.841347 0.144098 -0.763764 2 6 0 -2.057446 1.193372 -0.448132 3 6 0 -0.884158 1.057286 0.428719 4 6 0 -0.579350 -0.297289 0.954825 5 6 0 -1.478611 -1.391214 0.554436 6 6 0 -2.544848 -1.184157 -0.243304 7 1 0 0.767202 2.103566 1.319373 8 1 0 -3.708650 0.246088 -1.413408 9 1 0 -2.259875 2.192732 -0.834951 10 6 0 -0.116258 2.129740 0.695176 11 6 0 0.484436 -0.550767 1.744414 12 1 0 -1.240177 -2.382618 0.939820 13 1 0 -3.214014 -1.994683 -0.530498 14 1 0 1.128826 0.215786 2.151090 15 8 0 1.986277 1.096631 -0.513229 16 8 0 1.810621 -1.433240 -1.173133 17 1 0 -0.305537 3.110968 0.282101 18 1 0 0.717028 -1.537959 2.116999 19 16 0 2.116179 -0.306453 -0.380247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471052 0.000000 4 C 2.874891 2.524901 1.484779 0.000000 5 C 2.439648 2.832009 2.522762 1.471615 0.000000 6 C 1.457070 2.435602 2.869420 2.466826 1.347637 7 H 4.604411 3.454152 2.148245 2.776725 4.224013 8 H 1.088418 2.134380 3.468318 3.961856 3.395032 9 H 2.130746 1.090563 2.186024 3.496808 3.922428 10 C 3.673879 2.439703 1.345670 2.484420 3.777953 11 C 4.223106 3.782915 2.487958 1.348830 2.444575 12 H 3.442417 3.921994 3.495841 2.187581 1.090070 13 H 2.183501 3.392363 3.957631 3.468254 2.133749 14 H 4.925829 4.226578 2.779710 2.147595 3.454053 15 O 4.927072 4.045404 3.021293 3.268125 4.397127 16 O 4.929136 4.731455 4.003808 3.395666 3.715549 17 H 4.040604 2.698073 2.138670 3.484788 4.660462 18 H 4.877513 4.662378 3.485596 2.137874 2.698882 19 S 4.992710 4.435452 3.393558 3.008053 3.869477 6 7 8 9 10 6 C 0.000000 7 H 4.921459 0.000000 8 H 2.183845 5.563413 0.000000 9 H 3.440151 3.716485 2.494591 0.000000 10 C 4.214346 1.082039 4.571602 2.634455 0.000000 11 C 3.678148 2.702980 5.309311 4.659523 2.940553 12 H 2.130319 4.929449 4.305942 5.012327 4.656653 13 H 1.089594 6.005643 2.458709 4.305522 5.301814 14 H 4.603135 2.094334 6.008972 4.930320 2.707977 15 O 5.079956 2.420432 5.828030 4.397130 2.635945 16 O 4.460576 4.450877 5.774100 5.461775 4.460747 17 H 4.872234 1.800434 4.760616 2.431131 1.081326 18 H 4.041787 3.728194 5.935757 5.611953 4.020940 19 S 4.744923 3.242937 5.941495 5.059895 3.474960 11 12 13 14 15 11 C 0.000000 12 H 2.641465 0.000000 13 H 4.575877 2.491659 0.000000 14 H 1.080846 3.719013 5.562136 0.000000 15 O 3.172759 4.962512 6.049756 2.934230 0.000000 16 O 3.324095 3.830568 5.096583 3.772876 2.620416 17 H 4.021283 5.611205 5.931882 3.732639 3.153176 18 H 1.080493 2.435128 4.761400 1.801767 3.933212 19 S 2.690067 4.161510 5.593180 2.766816 1.415346 16 17 18 19 16 O 0.000000 17 H 5.219738 0.000000 18 H 3.468700 5.101471 0.000000 19 S 1.411270 4.240541 3.116163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376185 0.7496274 0.6477517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0498486131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109327636936E-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=1.91D-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-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=6.01D-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=8.59D-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 -0.000223611 -0.000100684 -0.000003670 2 6 -0.000641910 0.000067892 0.000332152 3 6 -0.000613953 0.000236466 0.000331838 4 6 -0.000384358 0.000257381 0.000260848 5 6 0.000001792 0.000070343 -0.000052212 6 6 0.000110075 -0.000124770 -0.000252559 7 1 -0.000064753 0.000039445 0.000025800 8 1 -0.000013672 -0.000020078 -0.000006146 9 1 -0.000079706 0.000001271 0.000050193 10 6 -0.000862947 0.000400866 0.000492869 11 6 -0.000586905 0.000478078 0.000593332 12 1 0.000018487 0.000009628 -0.000014127 13 1 0.000043425 -0.000015706 -0.000044599 14 1 -0.000055806 0.000049338 0.000042186 15 8 0.001844413 -0.000353894 -0.000341825 16 8 0.000259482 -0.000331185 -0.000394283 17 1 -0.000101656 0.000027686 0.000075888 18 1 -0.000045982 0.000048526 0.000064645 19 16 0.001397584 -0.000740604 -0.001160330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844413 RMS 0.000448441 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005676106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.98824 # 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 -2.844793 0.142627 -0.763746 2 6 0 -2.066421 1.194512 -0.443434 3 6 0 -0.892534 1.060857 0.433284 4 6 0 -0.584388 -0.293690 0.958465 5 6 0 -1.478561 -1.390334 0.553549 6 6 0 -2.543306 -1.185983 -0.246733 7 1 0 0.757487 2.109257 1.322578 8 1 0 -3.711623 0.242660 -1.414358 9 1 0 -2.273290 2.194274 -0.826828 10 6 0 -0.128386 2.135130 0.701847 11 6 0 0.476322 -0.544071 1.752460 12 1 0 -1.236983 -2.381615 0.937317 13 1 0 -3.207903 -1.998695 -0.538258 14 1 0 1.120296 0.224031 2.156680 15 8 0 2.005476 1.093093 -0.516607 16 8 0 1.813313 -1.436573 -1.177346 17 1 0 -0.322399 3.117290 0.293381 18 1 0 0.710105 -1.530162 2.126981 19 16 0 2.123472 -0.310495 -0.386054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471227 0.000000 4 C 2.875033 2.525171 1.485115 0.000000 5 C 2.439636 2.832134 2.523138 1.471778 0.000000 6 C 1.457190 2.435748 2.869802 2.466992 1.347550 7 H 4.603999 3.453985 2.147686 2.776214 4.223559 8 H 1.088437 2.134340 3.468500 3.962014 3.394980 9 H 2.130692 1.090555 2.186094 3.497088 3.922556 10 C 3.673813 2.439756 1.345403 2.484544 3.778076 11 C 4.222872 3.782877 2.487927 1.348415 2.444405 12 H 3.442451 3.922133 3.496185 2.187638 1.090081 13 H 2.183565 3.392425 3.957991 3.468437 2.133722 14 H 4.925185 4.225824 2.778822 2.147022 3.454021 15 O 4.948695 4.073817 3.049884 3.287309 4.410347 16 O 4.935878 4.744847 4.019066 3.408349 3.719486 17 H 4.040868 2.698441 2.138585 3.485077 4.660802 18 H 4.877686 4.662615 3.485748 2.137757 2.699166 19 S 5.003162 4.452363 3.412947 3.023329 3.876022 6 7 8 9 10 6 C 0.000000 7 H 4.921035 0.000000 8 H 2.183880 5.563088 0.000000 9 H 3.440285 3.716556 2.494552 0.000000 10 C 4.214432 1.082011 4.571581 2.634570 0.000000 11 C 3.677904 2.702592 5.309101 4.659573 2.940676 12 H 2.130256 4.928922 4.305930 5.012475 4.656761 13 H 1.089576 6.005190 2.458649 4.305550 5.301868 14 H 4.602881 2.093187 6.008335 4.929463 2.707036 15 O 5.094943 2.443904 5.849309 4.429072 2.669052 16 O 4.461947 4.465120 5.779353 5.477795 4.478686 17 H 4.872609 1.800425 4.760957 2.431626 1.081260 18 H 4.041987 3.727557 5.935963 5.612224 4.021000 19 S 4.750233 3.261984 5.950775 5.079337 3.497924 11 12 13 14 15 11 C 0.000000 12 H 2.641295 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080776 3.719275 5.562060 0.000000 15 O 3.188618 4.970014 6.061267 2.947079 0.000000 16 O 3.341836 3.830041 5.092842 3.788616 2.621586 17 H 4.021496 5.611513 5.932206 3.731514 3.189429 18 H 1.080415 2.435451 4.761702 1.801759 3.943096 19 S 2.709410 4.163353 5.594350 2.785243 1.414576 16 17 18 19 16 O 0.000000 17 H 5.240417 0.000000 18 H 3.484882 5.101663 0.000000 19 S 1.410813 4.265399 3.130581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320031 0.7452320 0.6444514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6649600305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111476617626E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=8.35D-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 -0.000226393 -0.000089868 0.000020453 2 6 -0.000609902 0.000061226 0.000313993 3 6 -0.000568847 0.000218341 0.000293649 4 6 -0.000346795 0.000239609 0.000221516 5 6 0.000015592 0.000067281 -0.000063206 6 6 0.000098526 -0.000110625 -0.000226159 7 1 -0.000059850 0.000037262 0.000022589 8 1 -0.000015734 -0.000018257 -0.000001853 9 1 -0.000075633 -0.000000381 0.000048087 10 6 -0.000782645 0.000364711 0.000414443 11 6 -0.000514078 0.000442291 0.000500901 12 1 0.000019456 0.000009822 -0.000015620 13 1 0.000040501 -0.000013066 -0.000039722 14 1 -0.000051256 0.000046112 0.000038283 15 8 0.001689925 -0.000344896 -0.000280698 16 8 0.000235472 -0.000278776 -0.000379704 17 1 -0.000091106 0.000024666 0.000063267 18 1 -0.000038299 0.000044265 0.000053376 19 16 0.001281066 -0.000699716 -0.000983595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689925 RMS 0.000406116 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005896983 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.25413 # 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 -2.848636 0.141169 -0.763366 2 6 0 -2.075785 1.195668 -0.438541 3 6 0 -0.901082 1.064474 0.437719 4 6 0 -0.589385 -0.289985 0.961849 5 6 0 -1.478295 -1.389411 0.552401 6 6 0 -2.541797 -1.187783 -0.250094 7 1 0 0.747555 2.115231 1.325597 8 1 0 -3.715233 0.239243 -1.414616 9 1 0 -2.287323 2.195811 -0.818351 10 6 0 -0.140514 2.140560 0.708030 11 6 0 0.468505 -0.537248 1.759952 12 1 0 -1.233289 -2.380586 0.934297 13 1 0 -3.201745 -2.002713 -0.545894 14 1 0 1.111634 0.232479 2.162268 15 8 0 2.024873 1.089352 -0.519641 16 8 0 1.816009 -1.439668 -1.181801 17 1 0 -0.339115 3.123477 0.303769 18 1 0 0.703745 -1.522306 2.136068 19 16 0 2.130839 -0.314723 -0.391469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471384 0.000000 4 C 2.875148 2.525400 1.485405 0.000000 5 C 2.439621 2.832241 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467136 1.347474 7 H 4.603615 3.453842 2.147188 2.775749 4.223121 8 H 1.088456 2.134306 3.468660 3.962145 3.394932 9 H 2.130646 1.090546 2.186161 3.497326 3.922665 10 C 3.673757 2.439819 1.345173 2.484645 3.778170 11 C 4.222654 3.782827 2.487886 1.348050 2.444257 12 H 3.442477 3.922253 3.496482 2.187688 1.090092 13 H 2.183623 3.392484 3.958306 3.468595 2.133699 14 H 4.924572 4.225113 2.778004 2.146494 3.453973 15 O 4.970869 4.102837 3.078695 3.306317 4.423316 16 O 4.942980 4.758518 4.034372 3.420954 3.723227 17 H 4.041118 2.698795 2.138514 3.485316 4.661084 18 H 4.877835 4.662808 3.485870 2.137660 2.699437 19 S 5.014112 4.469808 3.432533 3.038372 3.882228 6 7 8 9 10 6 C 0.000000 7 H 4.920623 0.000000 8 H 2.183911 5.562785 0.000000 9 H 3.440404 3.716650 2.494518 0.000000 10 C 4.214501 1.081988 4.571569 2.634707 0.000000 11 C 3.677689 2.702253 5.308906 4.659597 2.940765 12 H 2.130200 4.928410 4.305919 5.012601 4.656835 13 H 1.089560 6.004740 2.458600 4.305578 5.301902 14 H 4.602628 2.092206 6.007727 4.928658 2.706188 15 O 5.110036 2.467564 5.871327 4.461895 2.702057 16 O 4.463406 4.479503 5.785118 5.494192 4.496385 17 H 4.872939 1.800428 4.761284 2.432125 1.081201 18 H 4.042180 3.726990 5.936142 5.612439 4.021026 19 S 4.755602 3.281229 5.960727 5.099526 3.520846 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080718 3.719500 5.561965 0.000000 15 O 3.203850 4.976949 6.072816 2.959878 0.000000 16 O 3.359173 3.829022 5.089131 3.804605 2.622599 17 H 4.021644 5.611757 5.932487 3.730490 3.225539 18 H 1.080343 2.435775 4.761991 1.801757 3.952079 19 S 2.727909 4.164469 5.595500 2.803530 1.413889 16 17 18 19 16 O 0.000000 17 H 5.260586 0.000000 18 H 3.500316 5.101781 0.000000 19 S 1.410406 4.290133 3.143772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267887 0.7408475 0.6410947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2857866870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000517 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113425782246E-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=1.96D-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-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=4.98D-06 Max=5.99D-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=8.11D-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 -0.000228392 -0.000080401 0.000041967 2 6 -0.000577074 0.000054905 0.000295061 3 6 -0.000525132 0.000201234 0.000257586 4 6 -0.000310803 0.000222062 0.000184732 5 6 0.000028100 0.000063856 -0.000073426 6 6 0.000086084 -0.000097132 -0.000200686 7 1 -0.000055243 0.000035082 0.000019354 8 1 -0.000017529 -0.000016650 0.000002007 9 1 -0.000071356 -0.000001944 0.000045729 10 6 -0.000710745 0.000332377 0.000347198 11 6 -0.000450305 0.000408454 0.000421149 12 1 0.000020234 0.000010098 -0.000017095 13 1 0.000037326 -0.000010643 -0.000035052 14 1 -0.000047079 0.000042846 0.000034471 15 8 0.001548544 -0.000334940 -0.000226057 16 8 0.000214113 -0.000233633 -0.000362347 17 1 -0.000082001 0.000021937 0.000052946 18 1 -0.000031807 0.000040454 0.000043849 19 16 0.001173065 -0.000657964 -0.000831386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548544 RMS 0.000368154 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006218407 at pt 95 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.52002 # 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 -2.852894 0.139730 -0.762598 2 6 0 -2.085515 1.196829 -0.433478 3 6 0 -0.909766 1.068127 0.441987 4 6 0 -0.594307 -0.286193 0.964938 5 6 0 -1.477800 -1.388451 0.550965 6 6 0 -2.540350 -1.189546 -0.253355 7 1 0 0.737455 2.121459 1.328370 8 1 0 -3.719517 0.235847 -1.414134 9 1 0 -2.301922 2.197325 -0.809572 10 6 0 -0.152640 2.146027 0.713729 11 6 0 0.460983 -0.530315 1.766895 12 1 0 -1.229071 -2.379536 0.930710 13 1 0 -3.195606 -2.006710 -0.553337 14 1 0 1.102872 0.241107 2.167811 15 8 0 2.044446 1.085416 -0.522307 16 8 0 1.818710 -1.442535 -1.186467 17 1 0 -0.355729 3.129553 0.313345 18 1 0 0.697927 -1.514402 2.144293 19 16 0 2.138268 -0.319120 -0.396501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471526 0.000000 4 C 2.875240 2.525593 1.485656 0.000000 5 C 2.439604 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467259 1.347408 7 H 4.603260 3.453723 2.146746 2.775331 4.222699 8 H 1.088473 2.134277 3.468801 3.962253 3.394887 9 H 2.130605 1.090537 2.186226 3.497527 3.922758 10 C 3.673709 2.439890 1.344973 2.484727 3.778238 11 C 4.222449 3.782766 2.487840 1.347726 2.444128 12 H 3.442498 3.922358 3.496740 2.187735 1.090102 13 H 2.183677 3.392540 3.958580 3.468731 2.133679 14 H 4.923988 4.224443 2.777254 2.146011 3.453913 15 O 4.993596 4.132418 3.107657 3.325090 4.436007 16 O 4.950466 4.772443 4.049675 3.433412 3.726738 17 H 4.041352 2.699134 2.138454 3.485515 4.661317 18 H 4.877960 4.662963 3.485969 2.137579 2.699694 19 S 5.025562 4.487740 3.452250 3.053124 3.888073 6 7 8 9 10 6 C 0.000000 7 H 4.920225 0.000000 8 H 2.183939 5.562505 0.000000 9 H 3.440512 3.716768 2.494488 0.000000 10 C 4.214553 1.081969 4.571564 2.634860 0.000000 11 C 3.677498 2.701971 5.308722 4.659597 2.940833 12 H 2.130151 4.927912 4.305909 5.012709 4.656878 13 H 1.089544 6.004296 2.458560 4.305605 5.301917 14 H 4.602377 2.091391 6.007145 4.927902 2.705436 15 O 5.125246 2.491308 5.894099 4.495529 2.734934 16 O 4.464987 4.493948 5.791439 5.510920 4.513839 17 H 4.873226 1.800439 4.761595 2.432623 1.081146 18 H 4.042362 3.726497 5.936294 5.612604 4.021035 19 S 4.761051 3.300588 5.971366 5.120392 3.543701 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080669 3.719697 5.561855 0.000000 15 O 3.218445 4.983279 6.084436 2.972567 0.000000 16 O 3.376080 3.827451 5.085520 3.820766 2.623472 17 H 4.021749 5.611946 5.932726 3.729569 3.261541 18 H 1.080277 2.436096 4.762266 1.801761 3.960167 19 S 2.745573 4.164826 5.596675 2.821629 1.413277 16 17 18 19 16 O 0.000000 17 H 5.280304 0.000000 18 H 3.515008 5.101851 0.000000 19 S 1.410044 4.314771 3.155774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219852 0.7364801 0.6376860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9128298904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000521 0.000272 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115195775012E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=5.97D-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=2.03D-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 -0.000229257 -0.000072260 0.000060553 2 6 -0.000544260 0.000049066 0.000276314 3 6 -0.000483478 0.000185152 0.000224273 4 6 -0.000277160 0.000205079 0.000151235 5 6 0.000038769 0.000060329 -0.000082289 6 6 0.000073537 -0.000084514 -0.000176888 7 1 -0.000050882 0.000032887 0.000016136 8 1 -0.000018978 -0.000015257 0.000005394 9 1 -0.000067013 -0.000003382 0.000043306 10 6 -0.000645806 0.000303072 0.000289353 11 6 -0.000394545 0.000376666 0.000352494 12 1 0.000020745 0.000010485 -0.000018441 13 1 0.000034073 -0.000008455 -0.000030731 14 1 -0.000043262 0.000039592 0.000030797 15 8 0.001418998 -0.000324185 -0.000177368 16 8 0.000195272 -0.000194925 -0.000342950 17 1 -0.000074019 0.000019442 0.000044443 18 1 -0.000026338 0.000037056 0.000035808 19 16 0.001073604 -0.000615848 -0.000701440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418998 RMS 0.000334140 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006632563 at pt 95 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.78592 # 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 -2.857577 0.138314 -0.761426 2 6 0 -2.095589 1.197990 -0.428259 3 6 0 -0.918557 1.071806 0.446062 4 6 0 -0.599128 -0.282328 0.967702 5 6 0 -1.477074 -1.387458 0.549228 6 6 0 -2.538992 -1.191264 -0.256493 7 1 0 0.727247 2.127909 1.330830 8 1 0 -3.724497 0.232479 -1.412881 9 1 0 -2.317044 2.198804 -0.800523 10 6 0 -0.164749 2.151526 0.718942 11 6 0 0.453752 -0.523290 1.773292 12 1 0 -1.224322 -2.378469 0.926530 13 1 0 -3.189540 -2.010665 -0.560541 14 1 0 1.094041 0.249893 2.173266 15 8 0 2.064174 1.081296 -0.524575 16 8 0 1.821422 -1.445180 -1.191313 17 1 0 -0.372264 3.135535 0.322166 18 1 0 0.692630 -1.506460 2.151687 19 16 0 2.145748 -0.323667 -0.401161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467638 1.471654 0.000000 4 C 2.875312 2.525756 1.485874 0.000000 5 C 2.439586 2.832416 2.523998 1.472149 0.000000 6 C 1.457474 2.436112 2.870693 2.467365 1.347348 7 H 4.602933 3.453628 2.146355 2.774955 4.222291 8 H 1.088490 2.134252 3.468925 3.962339 3.394845 9 H 2.130569 1.090528 2.186289 3.497695 3.922837 10 C 3.673668 2.439968 1.344799 2.484796 3.778280 11 C 4.222253 3.782694 2.487791 1.347440 2.444015 12 H 3.442515 3.922450 3.496962 2.187778 1.090112 13 H 2.183727 3.392594 3.958818 3.468848 2.133662 14 H 4.923429 4.223809 2.776567 2.145568 3.453846 15 O 5.016866 4.162514 3.136704 3.343582 4.448397 16 O 4.958356 4.786603 4.064936 3.445669 3.729999 17 H 4.041570 2.699457 2.138402 3.485681 4.661505 18 H 4.878061 4.663082 3.486049 2.137512 2.699936 19 S 5.037508 4.506120 3.472046 3.067546 3.893550 6 7 8 9 10 6 C 0.000000 7 H 4.919839 0.000000 8 H 2.183964 5.562250 0.000000 9 H 3.440608 3.716907 2.494462 0.000000 10 C 4.214587 1.081953 4.571566 2.635029 0.000000 11 C 3.677327 2.701745 5.308545 4.659574 2.940891 12 H 2.130107 4.927426 4.305899 5.012801 4.656892 13 H 1.089530 6.003857 2.458527 4.305632 5.301911 14 H 4.602129 2.090737 6.006585 4.927187 2.704777 15 O 5.140577 2.515015 5.917625 4.529905 2.767639 16 O 4.466718 4.508368 5.798348 5.527950 4.531031 17 H 4.873473 1.800455 4.761889 2.433118 1.081095 18 H 4.042532 3.726076 5.936418 5.612723 4.021034 19 S 4.766597 3.319964 5.982696 5.141873 3.566456 11 12 13 14 15 11 C 0.000000 12 H 2.640953 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080629 3.719872 5.561734 0.000000 15 O 3.232390 4.988976 6.096148 2.985086 0.000000 16 O 3.392534 3.825290 5.082065 3.837023 2.624223 17 H 4.021824 5.612085 5.932924 3.728747 3.297438 18 H 1.080217 2.436415 4.762525 1.801769 3.967366 19 S 2.762416 4.164415 5.597916 2.839495 1.412730 16 17 18 19 16 O 0.000000 17 H 5.299606 0.000000 18 H 3.528963 5.101888 0.000000 19 S 1.409723 4.339316 3.166636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176000 0.7321349 0.6342302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5465438243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000525 0.000276 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116805011502E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=1.07D-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=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-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 -0.000228750 -0.000065339 0.000076116 2 6 -0.000512081 0.000043767 0.000258426 3 6 -0.000444258 0.000170053 0.000194016 4 6 -0.000246340 0.000188836 0.000121399 5 6 0.000047299 0.000056879 -0.000089460 6 6 0.000061469 -0.000072867 -0.000155210 7 1 -0.000046730 0.000030678 0.000012948 8 1 -0.000020036 -0.000014061 0.000008308 9 1 -0.000062712 -0.000004694 0.000040957 10 6 -0.000586599 0.000276221 0.000239243 11 6 -0.000345808 0.000346866 0.000293492 12 1 0.000020938 0.000010996 -0.000019587 13 1 0.000030873 -0.000006499 -0.000026829 14 1 -0.000039772 0.000036384 0.000027302 15 8 0.001299925 -0.000312790 -0.000134158 16 8 0.000178732 -0.000161743 -0.000322247 17 1 -0.000066913 0.000017143 0.000037372 18 1 -0.000021741 0.000034018 0.000029030 19 16 0.000982501 -0.000573847 -0.000591116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299925 RMS 0.000303627 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007153109 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.05181 # 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 -2.862691 0.136923 -0.759841 2 6 0 -2.105992 1.199145 -0.422890 3 6 0 -0.927429 1.075502 0.449926 4 6 0 -0.603832 -0.278405 0.970126 5 6 0 -1.476123 -1.386433 0.547182 6 6 0 -2.537742 -1.192932 -0.259497 7 1 0 0.717001 2.134539 1.332900 8 1 0 -3.730181 0.229141 -1.410841 9 1 0 -2.332657 2.200239 -0.791215 10 6 0 -0.176820 2.157042 0.723660 11 6 0 0.446808 -0.516192 1.779151 12 1 0 -1.219054 -2.377383 0.921745 13 1 0 -3.183587 -2.014563 -0.567479 14 1 0 1.085169 0.258811 2.178596 15 8 0 2.084026 1.077001 -0.526422 16 8 0 1.824150 -1.447611 -1.196311 17 1 0 -0.388722 3.141426 0.330273 18 1 0 0.687829 -1.498493 2.158283 19 16 0 2.153272 -0.328346 -0.405466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467733 1.471770 0.000000 4 C 2.875365 2.525892 1.486064 0.000000 5 C 2.439568 2.832487 2.524212 1.472243 0.000000 6 C 1.457549 2.436213 2.870920 2.467456 1.347296 7 H 4.602633 3.453556 2.146008 2.774617 4.221893 8 H 1.088506 2.134232 3.469034 3.962406 3.394806 9 H 2.130538 1.090518 2.186351 3.497833 3.922903 10 C 3.673630 2.440051 1.344646 2.484852 3.778300 11 C 4.222063 3.782611 2.487741 1.347185 2.443917 12 H 3.442529 3.922531 3.497152 2.187818 1.090121 13 H 2.183774 3.392644 3.959023 3.468949 2.133647 14 H 4.922892 4.223206 2.775939 2.145163 3.453774 15 O 5.040659 4.193077 3.165773 3.361751 4.460470 16 O 4.966661 4.800990 4.080120 3.457686 3.733002 17 H 4.041771 2.699764 2.138355 3.485818 4.661652 18 H 4.878138 4.663168 3.486114 2.137457 2.700166 19 S 5.049944 4.524915 3.491876 3.081618 3.898665 6 7 8 9 10 6 C 0.000000 7 H 4.919465 0.000000 8 H 2.183987 5.562021 0.000000 9 H 3.440697 3.717068 2.494441 0.000000 10 C 4.214603 1.081941 4.571572 2.635213 0.000000 11 C 3.677172 2.701576 5.308371 4.659528 2.940944 12 H 2.130068 4.926946 4.305889 5.012880 4.656877 13 H 1.089517 6.003421 2.458502 4.305658 5.301884 14 H 4.601884 2.090240 6.006042 4.926506 2.704207 15 O 5.156024 2.538548 5.941891 4.564961 2.800111 16 O 4.468621 4.522663 5.805868 5.545264 4.547932 17 H 4.873682 1.800474 4.762167 2.433609 1.081049 18 H 4.042689 3.725725 5.936513 5.612797 4.021032 19 S 4.772255 3.339250 5.994713 5.163923 3.589068 11 12 13 14 15 11 C 0.000000 12 H 2.640885 0.000000 13 H 4.575101 2.491749 0.000000 14 H 1.080597 3.720032 5.561603 0.000000 15 O 3.245676 4.994026 6.107962 2.997378 0.000000 16 O 3.408516 3.822529 5.078808 3.853305 2.624872 17 H 4.021881 5.612178 5.933081 3.728019 3.333206 18 H 1.080161 2.436735 4.762769 1.801779 3.973686 19 S 2.778463 4.163247 5.599253 2.857092 1.412241 16 17 18 19 16 O 0.000000 17 H 5.318507 0.000000 18 H 3.542190 5.101904 0.000000 19 S 1.409437 4.363755 3.176409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136383 0.7278158 0.6307324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1873262126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118269688069E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.20D-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 -0.000226775 -0.000059469 0.000088766 2 6 -0.000480945 0.000039001 0.000241793 3 6 -0.000407640 0.000155874 0.000166871 4 6 -0.000218518 0.000173439 0.000095290 5 6 0.000053587 0.000053591 -0.000094864 6 6 0.000050246 -0.000062221 -0.000135802 7 1 -0.000042758 0.000028462 0.000009794 8 1 -0.000020694 -0.000013042 0.000010776 9 1 -0.000058514 -0.000005897 0.000038772 10 6 -0.000532119 0.000251411 0.000195433 11 6 -0.000303220 0.000318924 0.000242908 12 1 0.000020805 0.000011618 -0.000020504 13 1 0.000027819 -0.000004752 -0.000023374 14 1 -0.000036578 0.000033243 0.000023997 15 8 0.001190039 -0.000300864 -0.000095967 16 8 0.000164259 -0.000133209 -0.000300896 17 1 -0.000060488 0.000015015 0.000031414 18 1 -0.000017886 0.000031288 0.000023316 19 16 0.000899380 -0.000532412 -0.000497725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190039 RMS 0.000276186 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007797247 at pt 143 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.31770 # 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 -2.868234 0.135559 -0.757840 2 6 0 -2.116712 1.200291 -0.417367 3 6 0 -0.936360 1.079205 0.453566 4 6 0 -0.608412 -0.274436 0.972203 5 6 0 -1.474959 -1.385376 0.544828 6 6 0 -2.536614 -1.194546 -0.262361 7 1 0 0.706794 2.141304 1.334492 8 1 0 -3.736569 0.225836 -1.408010 9 1 0 -2.348741 2.201628 -0.781641 10 6 0 -0.188820 2.162561 0.727864 11 6 0 0.440140 -0.509038 1.784481 12 1 0 -1.213289 -2.376273 0.916359 13 1 0 -3.177777 -2.018392 -0.574144 14 1 0 1.076282 0.267834 2.183765 15 8 0 2.103971 1.072545 -0.527824 16 8 0 1.826901 -1.449834 -1.201432 17 1 0 -0.405088 3.147225 0.337686 18 1 0 0.683499 -1.490512 2.164113 19 16 0 2.160836 -0.333135 -0.409434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467815 1.471875 0.000000 4 C 2.875402 2.526003 1.486229 0.000000 5 C 2.439549 2.832550 2.524397 1.472325 0.000000 6 C 1.457618 2.436307 2.871117 2.467532 1.347250 7 H 4.602357 3.453505 2.145702 2.774314 4.221503 8 H 1.088521 2.134215 3.469132 3.962455 3.394770 9 H 2.130512 1.090509 2.186411 3.497943 3.922960 10 C 3.673596 2.440140 1.344513 2.484896 3.778295 11 C 4.221876 3.782516 2.487690 1.346957 2.443831 12 H 3.442540 3.922603 3.497313 2.187856 1.090130 13 H 2.183818 3.392692 3.959198 3.469036 2.133635 14 H 4.922372 4.222627 2.775363 2.144792 3.453701 15 O 5.064945 4.224060 3.194805 3.379565 4.472214 16 O 4.975393 4.815600 4.095201 3.469438 3.735754 17 H 4.041955 2.700058 2.138313 3.485931 4.661760 18 H 4.878188 4.663222 3.486167 2.137411 2.700385 19 S 5.062865 4.544104 3.511709 3.095335 3.903438 6 7 8 9 10 6 C 0.000000 7 H 4.919099 0.000000 8 H 2.184008 5.561817 0.000000 9 H 3.440777 3.717251 2.494425 0.000000 10 C 4.214599 1.081930 4.571584 2.635411 0.000000 11 C 3.677030 2.701464 5.308195 4.659458 2.940998 12 H 2.130035 4.926465 4.305880 5.012947 4.656831 13 H 1.089504 6.002987 2.458483 4.305685 5.301835 14 H 4.601642 2.089899 6.005510 4.925848 2.703723 15 O 5.171576 2.561752 5.966871 4.600641 2.832274 16 O 4.470715 4.536720 5.814013 5.562858 4.564506 17 H 4.873853 1.800494 4.762429 2.434099 1.081006 18 H 4.042833 3.725440 5.936574 5.612829 4.021031 19 S 4.778044 3.358328 6.007412 5.186507 3.611486 11 12 13 14 15 11 C 0.000000 12 H 2.640839 0.000000 13 H 4.574995 2.491765 0.000000 14 H 1.080572 3.720183 5.561467 0.000000 15 O 3.258296 4.998423 6.119877 3.009388 0.000000 16 O 3.424016 3.819174 5.075781 3.869545 2.625435 17 H 4.021925 5.612226 5.933198 3.727379 3.368795 18 H 1.080109 2.437061 4.762999 1.801790 3.979137 19 S 2.793743 4.161354 5.600715 2.874387 1.411803 16 17 18 19 16 O 0.000000 17 H 5.337004 0.000000 18 H 3.554704 5.101908 0.000000 19 S 1.409181 4.388059 3.185152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101039 0.7235254 0.6271975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8355180015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119603935340E-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=1.45D-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=1.98D-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=5.89D-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=8.17D-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 -0.000223406 -0.000054483 0.000098789 2 6 -0.000451089 0.000034734 0.000226598 3 6 -0.000373600 0.000142542 0.000142684 4 6 -0.000193668 0.000158888 0.000072758 5 6 0.000057717 0.000050499 -0.000098595 6 6 0.000040054 -0.000052523 -0.000118648 7 1 -0.000038953 0.000026251 0.000006664 8 1 -0.000020966 -0.000012177 0.000012844 9 1 -0.000054457 -0.000007016 0.000036801 10 6 -0.000481593 0.000228340 0.000156745 11 6 -0.000266023 0.000292699 0.000199642 12 1 0.000020362 0.000012332 -0.000021185 13 1 0.000024964 -0.000003187 -0.000020349 14 1 -0.000033654 0.000030194 0.000020917 15 8 0.001088209 -0.000288496 -0.000062337 16 8 0.000151628 -0.000108528 -0.000279452 17 1 -0.000054607 0.000013041 0.000026328 18 1 -0.000014669 0.000028820 0.000018510 19 16 0.000823751 -0.000491931 -0.000418714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088209 RMS 0.000251423 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008581317 at pt 143 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.58359 # 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 -2.874205 0.134222 -0.755419 2 6 0 -2.127742 1.201427 -0.411680 3 6 0 -0.945332 1.082907 0.456975 4 6 0 -0.612864 -0.270433 0.973931 5 6 0 -1.473599 -1.384289 0.542170 6 6 0 -2.535622 -1.196104 -0.265086 7 1 0 0.696713 2.148158 1.335504 8 1 0 -3.743658 0.222567 -1.404383 9 1 0 -2.365284 2.202971 -0.771780 10 6 0 -0.200711 2.168061 0.731525 11 6 0 0.433738 -0.501847 1.789295 12 1 0 -1.207058 -2.375136 0.910382 13 1 0 -3.172134 -2.022141 -0.580539 14 1 0 1.067402 0.276935 2.188745 15 8 0 2.123970 1.067941 -0.528757 16 8 0 1.829688 -1.451852 -1.206655 17 1 0 -0.421332 3.152924 0.344405 18 1 0 0.679609 -1.482532 2.169210 19 16 0 2.168443 -0.338016 -0.413082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467885 1.471972 0.000000 4 C 2.875424 2.526093 1.486374 0.000000 5 C 2.439531 2.832607 2.524555 1.472398 0.000000 6 C 1.457680 2.436393 2.871286 2.467596 1.347208 7 H 4.602103 3.453475 2.145433 2.774042 4.221115 8 H 1.088535 2.134201 3.469218 3.962487 3.394735 9 H 2.130491 1.090499 2.186469 3.498029 3.923009 10 C 3.673564 2.440234 1.344395 2.484931 3.778265 11 C 4.221686 3.782408 2.487639 1.346753 2.443758 12 H 3.442550 3.922666 3.497447 2.187893 1.090138 13 H 2.183860 3.392737 3.959344 3.469109 2.133624 14 H 4.921863 4.222066 2.774835 2.144453 3.453630 15 O 5.089692 4.255418 3.223741 3.396995 4.483617 16 O 4.984561 4.830437 4.110158 3.480914 3.738269 17 H 4.042123 2.700340 2.138275 3.486023 4.661831 18 H 4.878211 4.663245 3.486209 2.137373 2.700595 19 S 5.076268 4.563671 3.531517 3.108704 3.907897 6 7 8 9 10 6 C 0.000000 7 H 4.918736 0.000000 8 H 2.184028 5.561634 0.000000 9 H 3.440852 3.717455 2.494414 0.000000 10 C 4.214576 1.081922 4.571600 2.635625 0.000000 11 C 3.676897 2.701408 5.308012 4.659363 2.941056 12 H 2.130006 4.925978 4.305873 5.013004 4.656754 13 H 1.089493 6.002548 2.458470 4.305711 5.301760 14 H 4.601404 2.089714 6.004983 4.925205 2.703323 15 O 5.187217 2.584454 5.992532 4.636891 2.864039 16 O 4.473018 4.550415 5.822797 5.580738 4.580702 17 H 4.873986 1.800515 4.762678 2.434589 1.080967 18 H 4.042963 3.725221 5.936601 5.612818 4.021036 19 S 4.783978 3.377070 6.020787 5.209603 3.633654 11 12 13 14 15 11 C 0.000000 12 H 2.640816 0.000000 13 H 4.574900 2.491781 0.000000 14 H 1.080552 3.720331 5.561326 0.000000 15 O 3.270242 5.002164 6.131884 3.021066 0.000000 16 O 3.439027 3.815248 5.073014 3.885682 2.625930 17 H 4.021964 5.612231 5.933272 3.726825 3.404134 18 H 1.080061 2.437396 4.763215 1.801802 3.983732 19 S 2.808292 4.158775 5.602328 2.891359 1.411409 16 17 18 19 16 O 0.000000 17 H 5.355076 0.000000 18 H 3.566523 5.101905 0.000000 19 S 1.408951 4.412186 3.192925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070000 0.7192652 0.6236307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4914125317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000533 0.000284 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120820066631E-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=2.05D-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=1.82D-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=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-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 -0.000218811 -0.000050212 0.000106547 2 6 -0.000422604 0.000030923 0.000212881 3 6 -0.000342027 0.000129992 0.000121159 4 6 -0.000171626 0.000145173 0.000053513 5 6 0.000059901 0.000047578 -0.000100868 6 6 0.000030912 -0.000043705 -0.000103580 7 1 -0.000035323 0.000024063 0.000003566 8 1 -0.000020893 -0.000011444 0.000014578 9 1 -0.000050549 -0.000008088 0.000035061 10 6 -0.000434432 0.000206771 0.000122234 11 6 -0.000233576 0.000268062 0.000162747 12 1 0.000019644 0.000013111 -0.000021657 13 1 0.000022326 -0.000001775 -0.000017721 14 1 -0.000030974 0.000027257 0.000018080 15 8 0.000993532 -0.000275742 -0.000032809 16 8 0.000140645 -0.000087008 -0.000258325 17 1 -0.000049166 0.000011211 0.000021929 18 1 -0.000012000 0.000026577 0.000014479 19 16 0.000755021 -0.000452742 -0.000351816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993532 RMS 0.000228997 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009531201 at pt 143 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.84949 # 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 -2.880603 0.132915 -0.752576 2 6 0 -2.139078 1.202553 -0.405812 3 6 0 -0.954327 1.086596 0.460147 4 6 0 -0.617189 -0.266409 0.975313 5 6 0 -1.472062 -1.383170 0.539213 6 6 0 -2.534778 -1.197602 -0.267676 7 1 0 0.686852 2.155049 1.335820 8 1 0 -3.751445 0.219337 -1.399958 9 1 0 -2.382279 2.204269 -0.761597 10 6 0 -0.212447 2.173521 0.734602 11 6 0 0.427586 -0.494638 1.793607 12 1 0 -1.200394 -2.373966 0.903821 13 1 0 -3.166675 -2.025802 -0.586676 14 1 0 1.058544 0.286085 2.193512 15 8 0 2.143985 1.063203 -0.529198 16 8 0 1.832520 -1.453666 -1.211961 17 1 0 -0.437414 3.158508 0.350415 18 1 0 0.676126 -1.474567 2.173609 19 16 0 2.176095 -0.342972 -0.416426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467943 1.472061 0.000000 4 C 2.875431 2.526163 1.486499 0.000000 5 C 2.439513 2.832658 2.524687 1.472463 0.000000 6 C 1.457737 2.436473 2.871430 2.467648 1.347172 7 H 4.601865 3.453464 2.145196 2.773796 4.220721 8 H 1.088548 2.134190 3.469293 3.962502 3.394703 9 H 2.130473 1.090489 2.186526 3.498092 3.923051 10 C 3.673531 2.440334 1.344291 2.484958 3.778208 11 C 4.221491 3.782283 2.487589 1.346570 2.443697 12 H 3.442559 3.922723 3.497554 2.187930 1.090146 13 H 2.183900 3.392779 3.959463 3.469172 2.133616 14 H 4.921359 4.221515 2.774351 2.144141 3.453561 15 O 5.114863 4.287105 3.252521 3.414016 4.494668 16 O 4.994177 4.845510 4.124972 3.492108 3.740567 17 H 4.042274 2.700611 2.138238 3.486097 4.661865 18 H 4.878205 4.663235 3.486243 2.137341 2.700799 19 S 5.090153 4.583609 3.551279 3.121736 3.912072 6 7 8 9 10 6 C 0.000000 7 H 4.918370 0.000000 8 H 2.184046 5.561470 0.000000 9 H 3.440921 3.717681 2.494409 0.000000 10 C 4.214528 1.081917 4.571618 2.635854 0.000000 11 C 3.676771 2.701412 5.307817 4.659239 2.941123 12 H 2.129981 4.925474 4.305866 5.013054 4.656642 13 H 1.089482 6.002098 2.458462 4.305738 5.301656 14 H 4.601167 2.089693 6.004455 4.924567 2.703008 15 O 5.202928 2.606464 6.018840 4.673662 2.895302 16 O 4.475548 4.563613 5.832234 5.598915 4.596464 17 H 4.874081 1.800536 4.762912 2.435086 1.080930 18 H 4.043079 3.725066 5.936589 5.612764 4.021051 19 S 4.790077 3.395337 6.034837 5.233197 3.655508 11 12 13 14 15 11 C 0.000000 12 H 2.640817 0.000000 13 H 4.574814 2.491799 0.000000 14 H 1.080537 3.720480 5.561182 0.000000 15 O 3.281511 5.005252 6.143970 3.032366 0.000000 16 O 3.453551 3.810781 5.070530 3.901669 2.626368 17 H 4.022003 5.612190 5.933303 3.726354 3.439134 18 H 1.080017 2.437747 4.763419 1.801815 3.987487 19 S 2.822150 4.155559 5.604114 2.907991 1.411055 16 17 18 19 16 O 0.000000 17 H 5.372688 0.000000 18 H 3.577676 5.101902 0.000000 19 S 1.408745 4.436084 3.199797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043311 0.7150358 0.6200365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1552754618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121928875130E-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=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-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=9.61D-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 -0.000213239 -0.000046558 0.000112452 2 6 -0.000395493 0.000027533 0.000200579 3 6 -0.000312752 0.000118188 0.000101985 4 6 -0.000152141 0.000132227 0.000037177 5 6 0.000060409 0.000044793 -0.000101952 6 6 0.000022746 -0.000035654 -0.000090375 7 1 -0.000031891 0.000021912 0.000000502 8 1 -0.000020522 -0.000010825 0.000016046 9 1 -0.000046790 -0.000009136 0.000033561 10 6 -0.000390213 0.000186525 0.000091148 11 6 -0.000205336 0.000244909 0.000131405 12 1 0.000018695 0.000013938 -0.000021954 13 1 0.000019904 -0.000000492 -0.000015448 14 1 -0.000028521 0.000024446 0.000015495 15 8 0.000905313 -0.000262651 -0.000006929 16 8 0.000131134 -0.000068106 -0.000237845 17 1 -0.000044090 0.000009511 0.000018076 18 1 -0.000009802 0.000024521 0.000011111 19 16 0.000692588 -0.000415080 -0.000295033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905313 RMS 0.000208625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010672720 at pt 143 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.11538 # 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 -2.887431 0.131640 -0.749303 2 6 0 -2.150720 1.203668 -0.399743 3 6 0 -0.963328 1.090263 0.463071 4 6 0 -0.621392 -0.262375 0.976352 5 6 0 -1.470369 -1.382023 0.535961 6 6 0 -2.534093 -1.199038 -0.270135 7 1 0 0.677315 2.161924 1.335313 8 1 0 -3.759931 0.216152 -1.394722 9 1 0 -2.399727 2.205526 -0.751050 10 6 0 -0.223976 2.178915 0.737046 11 6 0 0.421668 -0.487430 1.797435 12 1 0 -1.193334 -2.372762 0.896685 13 1 0 -3.161420 -2.029367 -0.592569 14 1 0 1.049718 0.295253 2.198052 15 8 0 2.163973 1.058346 -0.529120 16 8 0 1.835413 -1.455272 -1.217334 17 1 0 -0.453280 3.163962 0.355682 18 1 0 0.673013 -1.466633 2.177348 19 16 0 2.183798 -0.347982 -0.419480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467991 1.472144 0.000000 4 C 2.875424 2.526215 1.486609 0.000000 5 C 2.439497 2.832704 2.524797 1.472520 0.000000 6 C 1.457791 2.436548 2.871548 2.467689 1.347139 7 H 4.601640 3.453470 2.144988 2.773575 4.220316 8 H 1.088561 2.134182 3.469359 3.962500 3.394672 9 H 2.130460 1.090478 2.186583 3.498133 3.923087 10 C 3.673494 2.440438 1.344198 2.484976 3.778123 11 C 4.221286 3.782140 2.487540 1.346403 2.443648 12 H 3.442567 3.922774 3.497636 2.187966 1.090153 13 H 2.183939 3.392817 3.959555 3.469224 2.133609 14 H 4.920855 4.220966 2.773906 2.143854 3.453497 15 O 5.140423 4.319077 3.281078 3.430599 4.505357 16 O 5.004258 4.860830 4.139621 3.503020 3.742673 17 H 4.042407 2.700874 2.138203 3.486156 4.661861 18 H 4.878168 4.663192 3.486269 2.137314 2.700999 19 S 5.104526 4.603917 3.570974 3.134448 3.915999 6 7 8 9 10 6 C 0.000000 7 H 4.917994 0.000000 8 H 2.184064 5.561319 0.000000 9 H 3.440987 3.717929 2.494410 0.000000 10 C 4.214454 1.081914 4.571636 2.636102 0.000000 11 C 3.676650 2.701479 5.307605 4.659084 2.941204 12 H 2.129961 4.924946 4.305862 5.013097 4.656490 13 H 1.089472 6.001628 2.458459 4.305765 5.301518 14 H 4.600930 2.089848 6.003916 4.923923 2.702780 15 O 5.218685 2.627574 6.045758 4.710905 2.925944 16 O 4.478328 4.576167 5.842345 5.617408 4.611724 17 H 4.874135 1.800556 4.763133 2.435592 1.080896 18 H 4.043181 3.724978 5.936535 5.612664 4.021079 19 S 4.796363 3.412978 6.049567 5.257285 3.676974 11 12 13 14 15 11 C 0.000000 12 H 2.640844 0.000000 13 H 4.574736 2.491819 0.000000 14 H 1.080525 3.720637 5.561035 0.000000 15 O 3.292098 5.007687 6.156119 3.043246 0.000000 16 O 3.467596 3.805807 5.068358 3.917463 2.626760 17 H 4.022046 5.612101 5.933285 3.725966 3.473688 18 H 1.079974 2.438117 4.763610 1.801826 3.990419 19 S 2.835360 4.151752 5.606101 2.924272 1.410735 16 17 18 19 16 O 0.000000 17 H 5.389789 0.000000 18 H 3.588198 5.101903 0.000000 19 S 1.408557 4.459688 3.205833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021032 0.7108374 0.6164198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8273723487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122939939074E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-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=6.91D-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 -0.000206972 -0.000043420 0.000116909 2 6 -0.000369711 0.000024531 0.000189613 3 6 -0.000285598 0.000107114 0.000084811 4 6 -0.000134938 0.000119996 0.000023354 5 6 0.000059525 0.000042103 -0.000102130 6 6 0.000015446 -0.000028282 -0.000078783 7 1 -0.000028691 0.000019807 -0.000002532 8 1 -0.000019892 -0.000010311 0.000017313 9 1 -0.000043162 -0.000010188 0.000032285 10 6 -0.000348641 0.000167453 0.000062909 11 6 -0.000180830 0.000223147 0.000104892 12 1 0.000017560 0.000014803 -0.000022123 13 1 0.000017678 0.000000682 -0.000013478 14 1 -0.000026287 0.000021772 0.000013166 15 8 0.000823054 -0.000249282 0.000015717 16 8 0.000122940 -0.000051370 -0.000218234 17 1 -0.000039331 0.000007942 0.000014667 18 1 -0.000008010 0.000022628 0.000008310 19 16 0.000635861 -0.000379127 -0.000246666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823054 RMS 0.000190083 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012038133 at pt 191 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.38127 # 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 -2.894693 0.130402 -0.745585 2 6 0 -2.162667 1.204771 -0.393447 3 6 0 -0.972315 1.093894 0.465738 4 6 0 -0.625476 -0.258347 0.977049 5 6 0 -1.468541 -1.380848 0.532415 6 6 0 -2.533583 -1.200409 -0.272466 7 1 0 0.668210 2.168728 1.333842 8 1 0 -3.769124 0.213020 -1.388653 9 1 0 -2.417626 2.206745 -0.740093 10 6 0 -0.235236 2.184215 0.738794 11 6 0 0.415963 -0.480247 1.800797 12 1 0 -1.185911 -2.371522 0.888972 13 1 0 -3.156389 -2.032826 -0.598232 14 1 0 1.040929 0.304409 2.202357 15 8 0 2.183887 1.053388 -0.528495 16 8 0 1.838382 -1.456663 -1.222762 17 1 0 -0.468866 3.169263 0.360158 18 1 0 0.670228 -1.458747 2.180463 19 16 0 2.191560 -0.353030 -0.422254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468027 1.472220 0.000000 4 C 2.875403 2.526248 1.486705 0.000000 5 C 2.439482 2.832747 2.524883 1.472572 0.000000 6 C 1.457841 2.436617 2.871642 2.467720 1.347110 7 H 4.601420 3.453492 2.144806 2.773376 4.219891 8 H 1.088573 2.134176 3.469416 3.962481 3.394642 9 H 2.130452 1.090468 2.186639 3.498151 3.923119 10 C 3.673451 2.440547 1.344115 2.484987 3.778004 11 C 4.221066 3.781974 2.487492 1.346252 2.443610 12 H 3.442577 3.922821 3.497693 2.188002 1.090159 13 H 2.183976 3.392853 3.959619 3.469266 2.133604 14 H 4.920341 4.220412 2.773496 2.143590 3.453438 15 O 5.166334 4.351285 3.309343 3.446713 4.515669 16 O 5.014825 4.876411 4.154081 3.513649 3.744615 17 H 4.042522 2.701132 2.138169 3.486200 4.661817 18 H 4.878096 4.663114 3.486288 2.137291 2.701197 19 S 5.119397 4.624594 3.590574 3.146857 3.919712 6 7 8 9 10 6 C 0.000000 7 H 4.917599 0.000000 8 H 2.184082 5.561178 0.000000 9 H 3.441049 3.718203 2.494417 0.000000 10 C 4.214348 1.081913 4.571652 2.636369 0.000000 11 C 3.676530 2.701618 5.307369 4.658892 2.941304 12 H 2.129945 4.924382 4.305859 5.013133 4.656294 13 H 1.089463 6.001126 2.458461 4.305793 5.301340 14 H 4.600691 2.090196 6.003358 4.923261 2.702644 15 O 5.234469 2.647557 6.073255 4.748571 2.955832 16 O 4.481384 4.587917 5.853161 5.636234 4.626401 17 H 4.874146 1.800576 4.763341 2.436116 1.080864 18 H 4.043267 3.724962 5.936433 5.612515 4.021125 19 S 4.802860 3.429830 6.064989 5.281863 3.697970 11 12 13 14 15 11 C 0.000000 12 H 2.640898 0.000000 13 H 4.574662 2.491842 0.000000 14 H 1.080517 3.720806 5.560884 0.000000 15 O 3.301998 5.009466 6.168316 3.053665 0.000000 16 O 3.481174 3.800360 5.066531 3.933032 2.627115 17 H 4.022100 5.611960 5.933213 3.725663 3.507667 18 H 1.079935 2.438516 4.763791 1.801837 3.992547 19 S 2.847962 4.147400 5.608319 2.940197 1.410446 16 17 18 19 16 O 0.000000 17 H 5.406313 0.000000 18 H 3.598128 5.101914 0.000000 19 S 1.408386 4.482922 3.211105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003257 0.7066698 0.6127854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5080014203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000535 0.000282 0.000148 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123861907507E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-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= 31 RMS=6.15D-08 Max=6.87D-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 -0.000200282 -0.000040755 0.000120275 2 6 -0.000345192 0.000021909 0.000179890 3 6 -0.000260382 0.000096792 0.000069332 4 6 -0.000119756 0.000108432 0.000011685 5 6 0.000057507 0.000039471 -0.000101671 6 6 0.000008879 -0.000021493 -0.000068555 7 1 -0.000025777 0.000017756 -0.000005536 8 1 -0.000019047 -0.000009891 0.000018452 9 1 -0.000039652 -0.000011256 0.000031225 10 6 -0.000309519 0.000149407 0.000037052 11 6 -0.000159635 0.000202711 0.000082548 12 1 0.000016276 0.000015701 -0.000022209 13 1 0.000015629 0.000001754 -0.000011776 14 1 -0.000024258 0.000019240 0.000011084 15 8 0.000746407 -0.000235684 0.000035518 16 8 0.000115942 -0.000036425 -0.000199628 17 1 -0.000034857 0.000006498 0.000011622 18 1 -0.000006573 0.000020875 0.000006004 19 16 0.000584289 -0.000345042 -0.000205312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746407 RMS 0.000173195 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013660983 at pt 191 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.64716 # 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 -2.902399 0.129205 -0.741404 2 6 0 -2.174920 1.205863 -0.386900 3 6 0 -0.981264 1.097475 0.468131 4 6 0 -0.629445 -0.254340 0.977406 5 6 0 -1.466600 -1.379651 0.528571 6 6 0 -2.533265 -1.201711 -0.274671 7 1 0 0.659655 2.175399 1.331254 8 1 0 -3.779040 0.209953 -1.381713 9 1 0 -2.435977 2.207930 -0.728672 10 6 0 -0.246157 2.189389 0.739771 11 6 0 0.410450 -0.473112 1.803711 12 1 0 -1.178159 -2.370249 0.880674 13 1 0 -3.151608 -2.036167 -0.603676 14 1 0 1.032177 0.313516 2.206421 15 8 0 2.203676 1.048349 -0.527291 16 8 0 1.841448 -1.457826 -1.228235 17 1 0 -0.484093 3.174385 0.363776 18 1 0 0.667727 -1.450932 2.182993 19 16 0 2.199387 -0.358096 -0.424752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468053 1.472291 0.000000 4 C 2.875367 2.526265 1.486788 0.000000 5 C 2.439468 2.832788 2.524947 1.472619 0.000000 6 C 1.457888 2.436683 2.871710 2.467739 1.347084 7 H 4.601201 3.453529 2.144648 2.773196 4.219436 8 H 1.088584 2.134173 3.469463 3.962443 3.394615 9 H 2.130448 1.090457 2.186695 3.498146 3.923148 10 C 3.673399 2.440662 1.344041 2.484993 3.777848 11 C 4.220825 3.781781 2.487445 1.346114 2.443585 12 H 3.442588 3.922863 3.497724 2.188040 1.090165 13 H 2.184012 3.392885 3.959656 3.469299 2.133600 14 H 4.919810 4.219841 2.773118 2.143345 3.453387 15 O 5.192559 4.383676 3.337232 3.462323 4.525589 16 O 5.025909 4.892269 4.168323 3.523995 3.746419 17 H 4.042617 2.701386 2.138136 3.486233 4.661730 18 H 4.877984 4.662998 3.486301 2.137271 2.701396 19 S 5.134779 4.645639 3.610051 3.158972 3.923246 6 7 8 9 10 6 C 0.000000 7 H 4.917174 0.000000 8 H 2.184100 5.561041 0.000000 9 H 3.441109 3.718506 2.494432 0.000000 10 C 4.214204 1.081916 4.571665 2.636660 0.000000 11 C 3.676409 2.701838 5.307102 4.658658 2.941430 12 H 2.129933 4.923769 4.305859 5.013165 4.656048 13 H 1.089453 6.000580 2.458468 4.305822 5.301114 14 H 4.600446 2.090765 6.002769 4.922566 2.702610 15 O 5.250256 2.666164 6.101298 4.786602 2.984811 16 O 4.484751 4.598689 5.864719 5.655412 4.640401 17 H 4.874109 1.800595 4.763535 2.436664 1.080834 18 H 4.043337 3.725023 5.936279 5.612311 4.021195 19 S 4.809595 3.445712 6.081122 5.306925 3.718398 11 12 13 14 15 11 C 0.000000 12 H 2.640985 0.000000 13 H 4.574594 2.491869 0.000000 14 H 1.080511 3.720993 5.560729 0.000000 15 O 3.311204 5.010587 6.180545 3.063587 0.000000 16 O 3.494297 3.794474 5.065093 3.948346 2.627441 17 H 4.022170 5.611763 5.933081 3.725451 3.540922 18 H 1.079897 2.438949 4.763963 1.801846 3.993892 19 S 2.859996 4.142549 5.610801 2.955760 1.410184 16 17 18 19 16 O 0.000000 17 H 5.422179 0.000000 18 H 3.607511 5.101940 0.000000 19 S 1.408230 4.505693 3.215681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990114 0.7025334 0.6091384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1975303418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000534 0.000280 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124702748089E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.65D-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=1.22D-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=6.82D-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 -0.000193404 -0.000038536 0.000122851 2 6 -0.000321870 0.000019662 0.000171348 3 6 -0.000236957 0.000087286 0.000055284 4 6 -0.000106339 0.000097490 0.000001821 5 6 0.000054577 0.000036862 -0.000100817 6 6 0.000002925 -0.000015213 -0.000059465 7 1 -0.000023207 0.000015760 -0.000008530 8 1 -0.000018008 -0.000009563 0.000019523 9 1 -0.000036243 -0.000012353 0.000030372 10 6 -0.000272743 0.000132254 0.000013223 11 6 -0.000141387 0.000183542 0.000063805 12 1 0.000014876 0.000016637 -0.000022253 13 1 0.000013726 0.000002739 -0.000010296 14 1 -0.000022428 0.000016857 0.000009239 15 8 0.000675137 -0.000221906 0.000052822 16 8 0.000110026 -0.000022997 -0.000182133 17 1 -0.000030641 0.000005175 0.000008877 18 1 -0.000005434 0.000019237 0.000004116 19 16 0.000537393 -0.000312934 -0.000169787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675137 RMS 0.000157832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015592374 at pt 191 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 6.91304 # 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 -2.910563 0.128056 -0.736733 2 6 0 -2.187474 1.206944 -0.380073 3 6 0 -0.990145 1.100988 0.470228 4 6 0 -0.633302 -0.250374 0.977417 5 6 0 -1.464567 -1.378438 0.524425 6 6 0 -2.533162 -1.202941 -0.276747 7 1 0 0.651775 2.181873 1.327380 8 1 0 -3.789701 0.206966 -1.373856 9 1 0 -2.454772 2.209083 -0.716734 10 6 0 -0.256661 2.194399 0.739890 11 6 0 0.405106 -0.466055 1.806194 12 1 0 -1.170112 -2.368949 0.871777 13 1 0 -3.147112 -2.039376 -0.608906 14 1 0 1.023460 0.322537 2.210245 15 8 0 2.223282 1.043253 -0.525473 16 8 0 1.844629 -1.458748 -1.233743 17 1 0 -0.498869 3.179296 0.366454 18 1 0 0.665462 -1.443213 2.184975 19 16 0 2.207284 -0.363159 -0.426978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468067 1.472357 0.000000 4 C 2.875315 2.526263 1.486861 0.000000 5 C 2.439457 2.832828 2.524989 1.472662 0.000000 6 C 1.457934 2.436744 2.871752 2.467748 1.347061 7 H 4.600976 3.453581 2.144510 2.773035 4.218940 8 H 1.088594 2.134172 3.469500 3.962385 3.394588 9 H 2.130450 1.090445 2.186752 3.498117 3.923174 10 C 3.673334 2.440783 1.343973 2.484993 3.777648 11 C 4.220557 3.781555 2.487399 1.345987 2.443573 12 H 3.442602 3.922903 3.497727 2.188078 1.090169 13 H 2.184047 3.392914 3.959662 3.469322 2.133598 14 H 4.919251 4.219244 2.772769 2.143117 3.453344 15 O 5.219059 4.416187 3.364650 3.477387 4.535097 16 O 5.037541 4.908414 4.182310 3.534054 3.748117 17 H 4.042691 2.701641 2.138103 3.486256 4.661595 18 H 4.877829 4.662837 3.486309 2.137253 2.701600 19 S 5.150688 4.667046 3.629361 3.170800 3.926633 6 7 8 9 10 6 C 0.000000 7 H 4.916708 0.000000 8 H 2.184119 5.560903 0.000000 9 H 3.441168 3.718841 2.494457 0.000000 10 C 4.214015 1.081923 4.571671 2.636980 0.000000 11 C 3.676284 2.702153 5.306796 4.658372 2.941590 12 H 2.129927 4.923091 4.305863 5.013192 4.655741 13 H 1.089444 5.999975 2.458480 4.305853 5.300831 14 H 4.600192 2.091585 6.002137 4.921824 2.702687 15 O 5.266024 2.683124 6.129853 4.824928 3.012706 16 O 4.488467 4.608294 5.877067 5.674957 4.653615 17 H 4.874018 1.800615 4.763717 2.437246 1.080806 18 H 4.043390 3.725172 5.936063 5.612044 4.021294 19 S 4.816599 3.460429 6.097987 5.332462 3.738142 11 12 13 14 15 11 C 0.000000 12 H 2.641108 0.000000 13 H 4.574528 2.491901 0.000000 14 H 1.080508 3.721203 5.560568 0.000000 15 O 3.319705 5.011042 6.192794 3.072972 0.000000 16 O 3.506976 3.788185 5.064093 3.963376 2.627743 17 H 4.022264 5.611501 5.932880 3.725335 3.573279 18 H 1.079860 2.439427 4.764127 1.801854 3.994476 19 S 2.871496 4.137241 5.613587 2.970954 1.409947 16 17 18 19 16 O 0.000000 17 H 5.437285 0.000000 18 H 3.616395 5.101987 0.000000 19 S 1.408085 4.527889 3.219632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981772 0.6984293 0.6054851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8964325629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469949908E-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=1.28D-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=1.66D-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=6.77D-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 -0.000186575 -0.000036749 0.000124914 2 6 -0.000299659 0.000017806 0.000163922 3 6 -0.000215199 0.000078691 0.000042449 4 6 -0.000094482 0.000087152 -0.000006520 5 6 0.000050896 0.000034262 -0.000099777 6 6 -0.000002498 -0.000009374 -0.000051315 7 1 -0.000021050 0.000013809 -0.000011534 8 1 -0.000016786 -0.000009326 0.000020583 9 1 -0.000032916 -0.000013485 0.000029713 10 6 -0.000238246 0.000115838 -0.000008872 11 6 -0.000125748 0.000165601 0.000048138 12 1 0.000013384 0.000017612 -0.000022289 13 1 0.000011951 0.000003628 -0.000009014 14 1 -0.000020781 0.000014623 0.000007609 15 8 0.000609071 -0.000208048 0.000067950 16 8 0.000105100 -0.000010830 -0.000165779 17 1 -0.000026677 0.000003973 0.000006385 18 1 -0.000004551 0.000017697 0.000002591 19 16 0.000494764 -0.000282880 -0.000139154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609071 RMS 0.000143900 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017895791 at pt 287 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 7.17891 # 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 -2.919196 0.126966 -0.731540 2 6 0 -2.200323 1.208012 -0.372941 3 6 0 -0.998926 1.104413 0.472004 4 6 0 -0.637047 -0.246472 0.977077 5 6 0 -1.462465 -1.377218 0.519969 6 6 0 -2.533301 -1.204092 -0.278690 7 1 0 0.644705 2.188077 1.322044 8 1 0 -3.801132 0.204080 -1.365021 9 1 0 -2.473998 2.210208 -0.704226 10 6 0 -0.266657 2.199202 0.739054 11 6 0 0.399909 -0.459110 1.808263 12 1 0 -1.161806 -2.367629 0.862260 13 1 0 -3.142942 -2.042438 -0.613924 14 1 0 1.014775 0.331426 2.213830 15 8 0 2.242640 1.038128 -0.523003 16 8 0 1.847948 -1.459408 -1.239277 17 1 0 -0.513087 3.183958 0.368095 18 1 0 0.663382 -1.435625 2.186447 19 16 0 2.215252 -0.368194 -0.428929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468068 1.472420 0.000000 4 C 2.875245 2.526243 1.486924 0.000000 5 C 2.439449 2.832867 2.525007 1.472701 0.000000 6 C 1.457979 2.436802 2.871766 2.467744 1.347040 7 H 4.600737 3.453648 2.144393 2.772890 4.218390 8 H 1.088603 2.134173 3.469528 3.962304 3.394563 9 H 2.130457 1.090433 2.186810 3.498062 3.923197 10 C 3.673251 2.440912 1.343911 2.484988 3.777398 11 C 4.220254 3.781290 2.487354 1.345869 2.443576 12 H 3.442619 3.922939 3.497700 2.188119 1.090172 13 H 2.184081 3.392939 3.959636 3.469335 2.133597 14 H 4.918652 4.218606 2.772446 2.142905 3.453310 15 O 5.245785 4.448741 3.391486 3.491853 4.544171 16 O 5.049757 4.924852 4.195992 3.543818 3.749738 17 H 4.042742 2.701900 2.138071 3.486270 4.661407 18 H 4.877623 4.662627 3.486312 2.137236 2.701812 19 S 5.167138 4.688801 3.648450 3.182339 3.929903 6 7 8 9 10 6 C 0.000000 7 H 4.916185 0.000000 8 H 2.184139 5.560759 0.000000 9 H 3.441227 3.719216 2.494491 0.000000 10 C 4.213773 1.081935 4.571669 2.637334 0.000000 11 C 3.676151 2.702579 5.306440 4.658025 2.941792 12 H 2.129926 4.922331 4.305870 5.013215 4.655365 13 H 1.089436 5.999292 2.458497 4.305885 5.300479 14 H 4.599925 2.092698 6.001446 4.921017 2.702891 15 O 5.281747 2.698143 6.158881 4.863464 3.039318 16 O 4.492578 4.616525 5.890256 5.694873 4.665917 17 H 4.873867 1.800634 4.763886 2.437875 1.080779 18 H 4.043425 3.725420 5.935777 5.611706 4.021429 19 S 4.823904 3.473765 6.115607 5.358452 3.757071 11 12 13 14 15 11 C 0.000000 12 H 2.641273 0.000000 13 H 4.574463 2.491941 0.000000 14 H 1.080505 3.721444 5.560399 0.000000 15 O 3.327488 5.010827 6.205050 3.081775 0.000000 16 O 3.519221 3.781527 5.063594 3.978092 2.628025 17 H 4.022386 5.611164 5.932598 3.725324 3.604535 18 H 1.079826 2.439962 4.764284 1.801859 3.994325 19 S 2.882492 4.131517 5.616722 2.985765 1.409731 16 17 18 19 16 O 0.000000 17 H 5.451512 0.000000 18 H 3.624824 5.102062 0.000000 19 S 1.407951 4.549381 3.223027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978438 0.6943601 0.6018330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6053270788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126170680833E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-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=6.71D-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 -0.000179953 -0.000035384 0.000126645 2 6 -0.000278500 0.000016360 0.000157602 3 6 -0.000194980 0.000071141 0.000030653 4 6 -0.000083991 0.000077412 -0.000013594 5 6 0.000046597 0.000031649 -0.000098731 6 6 -0.000007463 -0.000003928 -0.000043932 7 1 -0.000019383 0.000011890 -0.000014581 8 1 -0.000015382 -0.000009181 0.000021685 9 1 -0.000029658 -0.000014650 0.000029242 10 6 -0.000206039 0.000099988 -0.000029471 11 6 -0.000112408 0.000148854 0.000035088 12 1 0.000011811 0.000018630 -0.000022342 13 1 0.000010278 0.000004424 -0.000007891 14 1 -0.000019309 0.000012543 0.000006177 15 8 0.000548078 -0.000194165 0.000081192 16 8 0.000101076 0.000000245 -0.000150607 17 1 -0.000022955 0.000002887 0.000004106 18 1 -0.000003882 0.000016238 0.000001372 19 16 0.000456064 -0.000254953 -0.000112613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548078 RMS 0.000131333 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020647906 at pt 287 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 7.44478 # 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 -2.928313 0.125945 -0.725790 2 6 0 -2.213449 1.209067 -0.365478 3 6 0 -1.007562 1.107725 0.473426 4 6 0 -0.640680 -0.242662 0.976377 5 6 0 -1.460321 -1.376000 0.515195 6 6 0 -2.533711 -1.205157 -0.280489 7 1 0 0.638586 2.193930 1.315059 8 1 0 -3.813359 0.201318 -1.355143 9 1 0 -2.493625 2.211309 -0.691097 10 6 0 -0.276046 2.203751 0.737156 11 6 0 0.394839 -0.452317 1.809932 12 1 0 -1.153282 -2.366302 0.852104 13 1 0 -3.139148 -2.045332 -0.618722 14 1 0 1.006120 0.340131 2.217180 15 8 0 2.261672 1.033010 -0.519844 16 8 0 1.851427 -1.459784 -1.244826 17 1 0 -0.526624 3.188329 0.368587 18 1 0 0.661435 -1.428207 2.187446 19 16 0 2.223289 -0.373173 -0.430598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468055 1.472479 0.000000 4 C 2.875154 2.526202 1.486979 0.000000 5 C 2.439443 2.832907 2.525000 1.472738 0.000000 6 C 1.458025 2.436857 2.871749 2.467727 1.347022 7 H 4.600478 3.453732 2.144292 2.772762 4.217771 8 H 1.088611 2.134176 3.469544 3.962197 3.394538 9 H 2.130470 1.090420 2.186869 3.497978 3.923219 10 C 3.673147 2.441051 1.343854 2.484979 3.777088 11 C 4.219907 3.780975 2.487309 1.345760 2.443594 12 H 3.442641 3.922974 3.497641 2.188162 1.090173 13 H 2.184115 3.392959 3.959573 3.469338 2.133597 14 H 4.917999 4.217914 2.772145 2.142706 3.453287 15 O 5.272677 4.481242 3.417609 3.505661 4.552786 16 O 5.062593 4.941582 4.209312 3.553270 3.751315 17 H 4.042768 2.702167 2.138038 3.486276 4.661157 18 H 4.877358 4.662359 3.486311 2.137219 2.702035 19 S 5.184136 4.710877 3.667249 3.193576 3.933086 6 7 8 9 10 6 C 0.000000 7 H 4.915591 0.000000 8 H 2.184160 5.560602 0.000000 9 H 3.441286 3.719638 2.494538 0.000000 10 C 4.213468 1.081952 4.571656 2.637730 0.000000 11 C 3.676009 2.703135 5.306023 4.657604 2.942046 12 H 2.129932 4.921467 4.305883 5.013234 4.654905 13 H 1.089427 5.998511 2.458519 4.305919 5.300044 14 H 4.599638 2.094153 6.000678 4.920122 2.703239 15 O 5.297394 2.710906 6.188331 4.902098 3.064423 16 O 4.497134 4.623162 5.904340 5.715157 4.677166 17 H 4.873646 1.800654 4.764043 2.438563 1.080753 18 H 4.043441 3.725783 5.935408 5.611282 4.021608 19 S 4.831540 3.485487 6.133999 5.384857 3.775031 11 12 13 14 15 11 C 0.000000 12 H 2.641487 0.000000 13 H 4.574399 2.491991 0.000000 14 H 1.080504 3.721724 5.560218 0.000000 15 O 3.334534 5.009937 6.217300 3.089949 0.000000 16 O 3.531031 3.774542 5.063666 3.992458 2.628293 17 H 4.022546 5.610741 5.932224 3.725431 3.634461 18 H 1.079792 2.440565 4.764437 1.801863 3.993465 19 S 2.893003 4.125424 5.620253 3.000171 1.409535 16 17 18 19 16 O 0.000000 17 H 5.464722 0.000000 18 H 3.632845 5.102170 0.000000 19 S 1.407825 4.570013 3.225931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980351 0.6903305 0.5981914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3250055069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126811899707E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=6.65D-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 -0.000173683 -0.000034412 0.000128213 2 6 -0.000258313 0.000015338 0.000152369 3 6 -0.000176197 0.000064807 0.000019763 4 6 -0.000074702 0.000068288 -0.000019609 5 6 0.000041743 0.000029025 -0.000097814 6 6 -0.000012010 0.000001148 -0.000037159 7 1 -0.000018288 0.000009981 -0.000017703 8 1 -0.000013787 -0.000009125 0.000022865 9 1 -0.000026449 -0.000015837 0.000028948 10 6 -0.000176157 0.000084507 -0.000048777 11 6 -0.000101089 0.000133272 0.000024235 12 1 0.000010179 0.000019679 -0.000022429 13 1 0.000008694 0.000005116 -0.000006920 14 1 -0.000017998 0.000010622 0.000004920 15 8 0.000492018 -0.000180379 0.000092837 16 8 0.000097873 0.000010377 -0.000136618 17 1 -0.000019477 0.000001914 0.000002007 18 1 -0.000003386 0.000014843 0.000000415 19 16 0.000421030 -0.000229164 -0.000089542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492018 RMS 0.000120086 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023943658 at pt 287 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.71063 # 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 -2.937920 0.125006 -0.719446 2 6 0 -2.226824 1.210107 -0.357665 3 6 0 -1.016003 1.110897 0.474461 4 6 0 -0.644196 -0.238976 0.975309 5 6 0 -1.458163 -1.374798 0.510099 6 6 0 -2.534427 -1.206129 -0.282134 7 1 0 0.633558 2.199345 1.306242 8 1 0 -3.826399 0.198709 -1.344155 9 1 0 -2.513605 2.212389 -0.677308 10 6 0 -0.284717 2.207990 0.734084 11 6 0 0.389878 -0.445725 1.811214 12 1 0 -1.144592 -2.364981 0.841292 13 1 0 -3.135789 -2.048036 -0.623289 14 1 0 0.997500 0.348590 2.220293 15 8 0 2.280286 1.027938 -0.515957 16 8 0 1.855086 -1.459852 -1.250374 17 1 0 -0.539344 3.192360 0.367813 18 1 0 0.659568 -1.421008 2.188005 19 16 0 2.231386 -0.378065 -0.431975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468027 1.472536 0.000000 4 C 2.875039 2.526138 1.487026 0.000000 5 C 2.439441 2.832947 2.524966 1.472772 0.000000 6 C 1.458071 2.436909 2.871699 2.467696 1.347006 7 H 4.600191 3.453833 2.144209 2.772648 4.217066 8 H 1.088618 2.134182 3.469550 3.962058 3.394514 9 H 2.130490 1.090406 2.186931 3.497860 3.923239 10 C 3.673018 2.441201 1.343800 2.484966 3.776707 11 C 4.219504 3.780602 2.487265 1.345656 2.443632 12 H 3.442668 3.923007 3.497545 2.188208 1.090173 13 H 2.184149 3.392974 3.959470 3.469330 2.133599 14 H 4.917274 4.217148 2.771865 2.142518 3.453276 15 O 5.299657 4.513566 3.442867 3.518741 4.560914 16 O 5.076078 4.958589 4.222198 3.562389 3.752882 17 H 4.042767 2.702449 2.138006 3.486275 4.660838 18 H 4.877023 4.662024 3.486304 2.137202 2.702275 19 S 5.201677 4.733228 3.685671 3.204491 3.936211 6 7 8 9 10 6 C 0.000000 7 H 4.914908 0.000000 8 H 2.184183 5.560429 0.000000 9 H 3.441347 3.720118 2.494599 0.000000 10 C 4.213087 1.081975 4.571630 2.638179 0.000000 11 C 3.675851 2.703844 5.305530 4.657095 2.942362 12 H 2.129945 4.920474 4.305901 5.013249 4.654346 13 H 1.089417 5.997609 2.458547 4.305956 5.299512 14 H 4.599326 2.096004 5.999813 4.919115 2.703750 15 O 5.312927 2.721088 6.218130 4.940683 3.087777 16 O 4.502188 4.627974 5.919367 5.735784 4.687206 17 H 4.873346 1.800675 4.764191 2.439329 1.080729 18 H 4.043435 3.726277 5.934943 5.610760 4.021839 19 S 4.839537 3.495354 6.153171 5.411616 3.791853 11 12 13 14 15 11 C 0.000000 12 H 2.641758 0.000000 13 H 4.574335 2.492051 0.000000 14 H 1.080503 3.722052 5.560023 0.000000 15 O 3.340816 5.008374 6.229527 3.097437 0.000000 16 O 3.542402 3.767280 5.064389 4.006426 2.628548 17 H 4.022751 5.610218 5.931742 3.725667 3.662798 18 H 1.079759 2.441253 4.764586 1.801865 3.991926 19 S 2.903038 4.119013 5.624231 3.014138 1.409358 16 17 18 19 16 O 0.000000 17 H 5.476761 0.000000 18 H 3.640498 5.102319 0.000000 19 S 1.407708 4.589613 3.228411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987765 0.6863477 0.5945725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0564553062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000520 0.000250 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127400427223E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.87D-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 -0.000167853 -0.000033787 0.000129718 2 6 -0.000239033 0.000014748 0.000148208 3 6 -0.000158700 0.000059865 0.000009688 4 6 -0.000066510 0.000059781 -0.000024764 5 6 0.000036428 0.000026407 -0.000097125 6 6 -0.000016184 0.000005872 -0.000030854 7 1 -0.000017839 0.000008058 -0.000020933 8 1 -0.000011993 -0.000009148 0.000024157 9 1 -0.000023298 -0.000017019 0.000028819 10 6 -0.000148689 0.000069178 -0.000066961 11 6 -0.000091508 0.000118829 0.000015211 12 1 0.000008495 0.000020745 -0.000022562 13 1 0.000007187 0.000005696 -0.000006069 14 1 -0.000016826 0.000008869 0.000003813 15 8 0.000440736 -0.000166738 0.000103146 16 8 0.000095411 0.000019653 -0.000123842 17 1 -0.000016249 0.000001039 0.000000058 18 1 -0.000003035 0.000013500 -0.000000323 19 16 0.000389460 -0.000205551 -0.000069385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440736 RMS 0.000110125 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027878068 at pt 287 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.97647 # 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 -2.948013 0.124163 -0.712480 2 6 0 -2.240404 1.211132 -0.349489 3 6 0 -1.024193 1.113898 0.475070 4 6 0 -0.647588 -0.235450 0.973863 5 6 0 -1.456025 -1.373627 0.504680 6 6 0 -2.535483 -1.207000 -0.283606 7 1 0 0.629758 2.204226 1.295421 8 1 0 -3.840257 0.196284 -1.331997 9 1 0 -2.533865 2.213452 -0.662832 10 6 0 -0.292561 2.211861 0.729731 11 6 0 0.385012 -0.439389 1.812120 12 1 0 -1.135795 -2.363683 0.829818 13 1 0 -3.132931 -2.050523 -0.627603 14 1 0 0.988926 0.356737 2.223165 15 8 0 2.298377 1.022959 -0.511311 16 8 0 1.858945 -1.459585 -1.255906 17 1 0 -0.551102 3.195998 0.365653 18 1 0 0.657731 -1.414083 2.188161 19 16 0 2.239528 -0.382833 -0.433049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467982 1.472590 0.000000 4 C 2.874897 2.526049 1.487066 0.000000 5 C 2.439443 2.832990 2.524904 1.472804 0.000000 6 C 1.458118 2.436959 2.871612 2.467648 1.346992 7 H 4.599867 3.453954 2.144142 2.772549 4.216254 8 H 1.088624 2.134190 3.469543 3.961884 3.394490 9 H 2.130519 1.090390 2.186996 3.497704 3.923259 10 C 3.672857 2.441366 1.343748 2.484949 3.776244 11 C 4.219034 3.780156 2.487219 1.345559 2.443690 12 H 3.442702 3.923038 3.497409 2.188258 1.090171 13 H 2.184184 3.392984 3.959321 3.469310 2.133603 14 H 4.916461 4.216291 2.771601 2.142339 3.453279 15 O 5.326623 4.545562 3.467086 3.531012 4.568523 16 O 5.090227 4.975840 4.234569 3.571146 3.754475 17 H 4.042737 2.702751 2.137972 3.486268 4.660439 18 H 4.876608 4.661610 3.486293 2.137183 2.702538 19 S 5.219742 4.755786 3.703614 3.215053 3.939305 6 7 8 9 10 6 C 0.000000 7 H 4.914116 0.000000 8 H 2.184208 5.560233 0.000000 9 H 3.441410 3.720665 2.494676 0.000000 10 C 4.212619 1.082005 4.571588 2.638689 0.000000 11 C 3.675675 2.704732 5.304946 4.656479 2.942753 12 H 2.129966 4.919325 4.305925 5.013259 4.653672 13 H 1.089408 5.996560 2.458581 4.305996 5.298865 14 H 4.598982 2.098315 5.998827 4.917969 2.704448 15 O 5.328299 2.728362 6.248180 4.979036 3.109121 16 O 4.507789 4.630732 5.935368 5.756711 4.695875 17 H 4.872955 1.800697 4.764330 2.440190 1.080705 18 H 4.043406 3.726920 5.934365 5.610121 4.022131 19 S 4.847918 3.503119 6.173109 5.438638 3.807357 11 12 13 14 15 11 C 0.000000 12 H 2.642098 0.000000 13 H 4.574267 2.492127 0.000000 14 H 1.080503 3.722437 5.559809 0.000000 15 O 3.346304 5.006147 6.241708 3.104170 0.000000 16 O 3.553317 3.759802 5.065846 4.019937 2.628792 17 H 4.023010 5.609578 5.931136 3.726049 3.689268 18 H 1.079728 2.442042 4.764735 1.801866 3.989742 19 S 2.912595 4.112348 5.628708 3.027614 1.409198 16 17 18 19 16 O 0.000000 17 H 5.487461 0.000000 18 H 3.647819 5.102515 0.000000 19 S 1.407597 4.607991 3.230526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000927 0.6824223 0.5909912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8008546373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000512 0.000236 0.000002 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127942974423E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000162541 -0.000033437 0.000131255 2 6 -0.000220599 0.000014586 0.000145084 3 6 -0.000142373 0.000056501 0.000000371 4 6 -0.000059278 0.000051936 -0.000029202 5 6 0.000030675 0.000023804 -0.000096734 6 6 -0.000019984 0.000010233 -0.000024917 7 1 -0.000018091 0.000006090 -0.000024290 8 1 -0.000009996 -0.000009233 0.000025577 9 1 -0.000020199 -0.000018158 0.000028832 10 6 -0.000123730 0.000053783 -0.000084171 11 6 -0.000083424 0.000105502 0.000007666 12 1 0.000006779 0.000021790 -0.000022733 13 1 0.000005746 0.000006147 -0.000005320 14 1 -0.000015769 0.000007288 0.000002837 15 8 0.000394044 -0.000153361 0.000112379 16 8 0.000093626 0.000028166 -0.000112264 17 1 -0.000013276 0.000000254 -0.000001766 18 1 -0.000002794 0.000012196 -0.000000883 19 16 0.000361183 -0.000184087 -0.000051722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394044 RMS 0.000101427 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032543935 at pt 287 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.24230 # 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 -2.958575 0.123434 -0.704867 2 6 0 -2.254128 1.212139 -0.340950 3 6 0 -1.032066 1.116698 0.475220 4 6 0 -0.650847 -0.232122 0.972035 5 6 0 -1.453945 -1.372503 0.498949 6 6 0 -2.536912 -1.207758 -0.284888 7 1 0 0.627307 2.208476 1.282451 8 1 0 -3.854913 0.194077 -1.318627 9 1 0 -2.554304 2.214502 -0.647663 10 6 0 -0.299466 2.215301 0.724002 11 6 0 0.380236 -0.433366 1.812655 12 1 0 -1.126968 -2.362426 0.817694 13 1 0 -3.130642 -2.052765 -0.631637 14 1 0 0.980420 0.364497 2.225787 15 8 0 2.315826 1.018122 -0.505881 16 8 0 1.863016 -1.458960 -1.261399 17 1 0 -0.561751 3.199188 0.361999 18 1 0 0.655877 -1.407495 2.187943 19 16 0 2.247691 -0.387439 -0.433810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.467918 1.472643 0.000000 4 C 2.874722 2.525931 1.487100 0.000000 5 C 2.439449 2.833036 2.524810 1.472836 0.000000 6 C 1.458168 2.437008 2.871484 2.467581 1.346981 7 H 4.599498 3.454097 2.144089 2.772463 4.215316 8 H 1.088629 2.134201 3.469522 3.961668 3.394466 9 H 2.130557 1.090372 2.187064 3.497504 3.923278 10 C 3.672661 2.441549 1.343698 2.484929 3.775687 11 C 4.218484 3.779626 2.487172 1.345465 2.443772 12 H 3.442743 3.923068 3.497227 2.188312 1.090166 13 H 2.184218 3.392989 3.959122 3.469277 2.133610 14 H 4.915540 4.215321 2.771351 2.142168 3.453299 15 O 5.353444 4.577043 3.490079 3.542385 4.575581 16 O 5.105041 4.993283 4.246335 3.579507 3.756132 17 H 4.042676 2.703080 2.137938 3.486254 4.659949 18 H 4.876101 4.661106 3.486276 2.137162 2.702827 19 S 5.238289 4.778457 3.720964 3.225221 3.942398 6 7 8 9 10 6 C 0.000000 7 H 4.913195 0.000000 8 H 2.184235 5.560009 0.000000 9 H 3.441478 3.721293 2.494773 0.000000 10 C 4.212049 1.082044 4.571530 2.639272 0.000000 11 C 3.675476 2.705825 5.304253 4.655738 2.943229 12 H 2.129997 4.917990 4.305956 5.013266 4.652862 13 H 1.089397 5.995338 2.458622 4.306041 5.298085 14 H 4.598597 2.101149 5.997696 4.916656 2.705354 15 O 5.343448 2.732429 6.278345 5.016930 3.128194 16 O 4.513983 4.631224 5.952354 5.777864 4.703014 17 H 4.872463 1.800723 4.764463 2.441165 1.080682 18 H 4.043351 3.727730 5.933657 5.609348 4.022494 19 S 4.856699 3.508557 6.193774 5.465801 3.821360 11 12 13 14 15 11 C 0.000000 12 H 2.642515 0.000000 13 H 4.574197 2.492219 0.000000 14 H 1.080502 3.722892 5.559573 0.000000 15 O 3.350960 5.003278 6.253812 3.110071 0.000000 16 O 3.563747 3.752184 5.068118 4.032919 2.629027 17 H 4.023331 5.608804 5.930389 3.726589 3.713585 18 H 1.079697 2.442951 4.764885 1.801865 3.986945 19 S 2.921662 4.105505 5.633730 3.040533 1.409055 16 17 18 19 16 O 0.000000 17 H 5.496659 0.000000 18 H 3.654831 5.102766 0.000000 19 S 1.407493 4.624951 3.232333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020042 0.6785677 0.5874652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5595318474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000503 0.000220 -0.000028 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446127092E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=7.75D-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=5.55D-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 -0.000157787 -0.000033222 0.000132864 2 6 -0.000202964 0.000014823 0.000142942 3 6 -0.000127055 0.000054831 -0.000008259 4 6 -0.000052913 0.000044785 -0.000033078 5 6 0.000024537 0.000021238 -0.000096674 6 6 -0.000023438 0.000014182 -0.000019214 7 1 -0.000019067 0.000004057 -0.000027765 8 1 -0.000007803 -0.000009354 0.000027122 9 1 -0.000017176 -0.000019199 0.000028950 10 6 -0.000101378 0.000038141 -0.000100509 11 6 -0.000076576 0.000093246 0.000001291 12 1 0.000005053 0.000022756 -0.000022926 13 1 0.000004372 0.000006458 -0.000004657 14 1 -0.000014806 0.000005894 0.000001975 15 8 0.000351713 -0.000140362 0.000120769 16 8 0.000092444 0.000035984 -0.000101883 17 1 -0.000010575 -0.000000464 -0.000003485 18 1 -0.000002641 0.000010929 -0.000001299 19 16 0.000336061 -0.000164724 -0.000036166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351713 RMS 0.000093969 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037986772 at pt 382 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.50811 # 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 -2.969569 0.122833 -0.696603 2 6 0 -2.267915 1.213128 -0.332062 3 6 0 -1.039557 1.119264 0.474881 4 6 0 -0.653963 -0.229032 0.969822 5 6 0 -1.451963 -1.371441 0.492925 6 6 0 -2.538743 -1.208395 -0.285956 7 1 0 0.626292 2.211999 1.267239 8 1 0 -3.870320 0.192122 -1.304029 9 1 0 -2.574789 2.215543 -0.631825 10 6 0 -0.305337 2.218252 0.716828 11 6 0 0.375551 -0.427718 1.812826 12 1 0 -1.118200 -2.361230 0.804956 13 1 0 -3.128992 -2.054734 -0.635355 14 1 0 0.972020 0.371797 2.228138 15 8 0 2.332503 1.013480 -0.499657 16 8 0 1.867308 -1.457959 -1.266829 17 1 0 -0.571159 3.201879 0.356769 18 1 0 0.653969 -1.401307 2.187380 19 16 0 2.255845 -0.391840 -0.434249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467832 1.472695 0.000000 4 C 2.874511 2.525780 1.487129 0.000000 5 C 2.439459 2.833086 2.524682 1.472866 0.000000 6 C 1.458221 2.437056 2.871311 2.467494 1.346971 7 H 4.599076 3.454264 2.144051 2.772389 4.214232 8 H 1.088632 2.134215 3.469486 3.961404 3.394440 9 H 2.130606 1.090351 2.187136 3.497255 3.923297 10 C 3.672424 2.441753 1.343649 2.484904 3.775021 11 C 4.217839 3.778999 2.487123 1.345374 2.443882 12 H 3.442792 3.923097 3.496995 2.188370 1.090158 13 H 2.184254 3.392987 3.958866 3.469229 2.133619 14 H 4.914490 4.214219 2.771111 2.142003 3.453337 15 O 5.379964 4.607797 3.511653 3.552772 4.582058 16 O 5.120492 5.010844 4.257404 3.587433 3.757895 17 H 4.042584 2.703442 2.137903 3.486236 4.659357 18 H 4.875489 4.660500 3.486253 2.137139 2.703150 19 S 5.257250 4.801122 3.737597 3.234951 3.945518 6 7 8 9 10 6 C 0.000000 7 H 4.912123 0.000000 8 H 2.184265 5.559752 0.000000 9 H 3.441551 3.722013 2.494893 0.000000 10 C 4.211364 1.082092 4.571452 2.639940 0.000000 11 C 3.675249 2.707147 5.303434 4.654853 2.943804 12 H 2.130039 4.916440 4.305995 5.013267 4.651900 13 H 1.089386 5.993916 2.458669 4.306091 5.297153 14 H 4.598166 2.104566 5.996394 4.915144 2.706492 15 O 5.358306 2.733043 6.308459 5.054102 3.144760 16 O 4.520805 4.629277 5.970303 5.799144 4.708482 17 H 4.871857 1.800752 4.764593 2.442275 1.080659 18 H 4.043269 3.728727 5.932803 5.608422 4.022934 19 S 4.865885 3.511479 6.215097 5.492951 3.833695 11 12 13 14 15 11 C 0.000000 12 H 2.643021 0.000000 13 H 4.574122 2.492332 0.000000 14 H 1.080502 3.723426 5.559311 0.000000 15 O 3.354742 4.999804 6.265802 3.115050 0.000000 16 O 3.573655 3.744522 5.071283 4.045286 2.629253 17 H 4.023722 5.607879 5.929485 3.727303 3.735480 18 H 1.079668 2.443999 4.765038 1.801864 3.983572 19 S 2.930212 4.098573 5.639338 3.052811 1.408929 16 17 18 19 16 O 0.000000 17 H 5.504205 0.000000 18 H 3.661552 5.103077 0.000000 19 S 1.407394 4.640310 3.233879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045241 0.6748003 0.5840144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3338733527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000490 0.000202 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916281427E-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=1.83D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-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 -0.000153580 -0.000032994 0.000134560 2 6 -0.000186149 0.000015403 0.000141652 3 6 -0.000112604 0.000054879 -0.000016220 4 6 -0.000047310 0.000038362 -0.000036522 5 6 0.000018062 0.000018725 -0.000096921 6 6 -0.000026572 0.000017683 -0.000013666 7 1 -0.000020724 0.000001949 -0.000031310 8 1 -0.000005451 -0.000009478 0.000028762 9 1 -0.000014262 -0.000020073 0.000029130 10 6 -0.000081717 0.000022152 -0.000116038 11 6 -0.000070731 0.000082020 -0.000004201 12 1 0.000003348 0.000023570 -0.000023114 13 1 0.000003063 0.000006616 -0.000004050 14 1 -0.000013905 0.000004696 0.000001211 15 8 0.000313483 -0.000127869 0.000128540 16 8 0.000091811 0.000043144 -0.000092679 17 1 -0.000008155 -0.000001139 -0.000005112 18 1 -0.000002548 0.000009696 -0.000001610 19 16 0.000313940 -0.000147344 -0.000022412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313940 RMS 0.000087718 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044349009 at pt 50 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.77390 # 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 -2.980940 0.122375 -0.687698 2 6 0 -2.281668 1.214097 -0.322858 3 6 0 -1.046603 1.121569 0.474031 4 6 0 -0.656923 -0.226216 0.967232 5 6 0 -1.450123 -1.370458 0.486643 6 6 0 -2.541000 -1.208901 -0.286789 7 1 0 0.626756 2.214712 1.249755 8 1 0 -3.886398 0.190450 -1.288226 9 1 0 -2.595166 2.216579 -0.615375 10 6 0 -0.310106 2.220662 0.708179 11 6 0 0.370969 -0.422502 1.812632 12 1 0 -1.109589 -2.360113 0.791666 13 1 0 -3.128044 -2.056405 -0.638718 14 1 0 0.963776 0.378565 2.230188 15 8 0 2.348282 1.009084 -0.492647 16 8 0 1.871820 -1.456569 -1.272170 17 1 0 -0.579221 3.204025 0.349917 18 1 0 0.651982 -1.395579 2.186496 19 16 0 2.263955 -0.396001 -0.434362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467723 1.472745 0.000000 4 C 2.874258 2.525595 1.487152 0.000000 5 C 2.439473 2.833141 2.524517 1.472895 0.000000 6 C 1.458277 2.437104 2.871090 2.467384 1.346964 7 H 4.598594 3.454457 2.144025 2.772325 4.212981 8 H 1.088634 2.134233 3.469434 3.961087 3.394412 9 H 2.130666 1.090328 2.187212 3.496952 3.923315 10 C 3.672143 2.441980 1.343599 2.484875 3.774236 11 C 4.217088 3.778261 2.487071 1.345285 2.444022 12 H 3.442850 3.923125 3.496708 2.188434 1.090146 13 H 2.184290 3.392979 3.958551 3.469165 2.133631 14 H 4.913295 4.212963 2.770878 2.141841 3.453395 15 O 5.406006 4.637596 3.531624 3.562088 4.587931 16 O 5.136530 5.028430 4.267693 3.594889 3.759805 17 H 4.042458 2.703843 2.137867 3.486211 4.658654 18 H 4.874761 4.659782 3.486225 2.137112 2.703512 19 S 5.276534 4.823644 3.753397 3.244198 3.948694 6 7 8 9 10 6 C 0.000000 7 H 4.910883 0.000000 8 H 2.184298 5.559456 0.000000 9 H 3.441630 3.722834 2.495037 0.000000 10 C 4.210552 1.082151 4.571352 2.640703 0.000000 11 C 3.674991 2.708719 5.302472 4.653807 2.944486 12 H 2.130092 4.914648 4.306041 5.013263 4.650767 13 H 1.089375 5.992270 2.458723 4.306146 5.296056 14 H 4.597681 2.108617 5.994899 4.913408 2.707878 15 O 5.372794 2.730047 6.338324 5.090263 3.158629 16 O 4.528277 4.624780 5.989157 5.820425 4.712176 17 H 4.871128 1.800785 4.764722 2.443537 1.080638 18 H 4.043157 3.729923 5.931786 5.607329 4.023460 19 S 4.875467 3.511765 6.236975 5.519909 3.844231 11 12 13 14 15 11 C 0.000000 12 H 2.643626 0.000000 13 H 4.574040 2.492468 0.000000 14 H 1.080501 3.724049 5.559018 0.000000 15 O 3.357606 4.995780 6.277635 3.119013 0.000000 16 O 3.582994 3.736925 5.075401 4.056941 2.629470 17 H 4.024189 5.606787 5.928408 3.728200 3.754724 18 H 1.079639 2.445201 4.765199 1.801864 3.979655 19 S 2.938210 4.091659 5.645560 3.064350 1.408819 16 17 18 19 16 O 0.000000 17 H 5.509981 0.000000 18 H 3.667982 5.103454 0.000000 19 S 1.407301 4.653915 3.235199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076543 0.6711375 0.5806597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1251776427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129359532983E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.81D-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=9.23D-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 -0.000149919 -0.000032561 0.000136359 2 6 -0.000170180 0.000016225 0.000141032 3 6 -0.000098915 0.000056494 -0.000023549 4 6 -0.000042413 0.000032670 -0.000039651 5 6 0.000011348 0.000016311 -0.000097402 6 6 -0.000029435 0.000020669 -0.000008208 7 1 -0.000022954 -0.000000220 -0.000034825 8 1 -0.000003002 -0.000009559 0.000030441 9 1 -0.000011500 -0.000020707 0.000029303 10 6 -0.000064762 0.000005871 -0.000130752 11 6 -0.000065638 0.000071752 -0.000009081 12 1 0.000001704 0.000024152 -0.000023261 13 1 0.000001824 0.000006622 -0.000003480 14 1 -0.000013029 0.000003698 0.000000524 15 8 0.000279052 -0.000116076 0.000135855 16 8 0.000091662 0.000049717 -0.000084609 17 1 -0.000006019 -0.000001794 -0.000006664 18 1 -0.000002503 0.000008505 -0.000001844 19 16 0.000294677 -0.000131770 -0.000010189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294677 RMS 0.000082630 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051186620 at pt 101 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.03969 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992613 0.122074 -0.678188 2 6 0 -2.295282 1.215048 -0.313386 3 6 0 -1.053152 1.123591 0.472663 4 6 0 -0.659716 -0.223704 0.964276 5 6 0 -1.448468 -1.369566 0.480151 6 6 0 -2.543696 -1.209270 -0.287363 7 1 0 0.628684 2.216552 1.230053 8 1 0 -3.903039 0.189086 -1.271279 9 1 0 -2.615260 2.217614 -0.598403 10 6 0 -0.313740 2.222491 0.698074 11 6 0 0.366512 -0.417766 1.812070 12 1 0 -1.101244 -2.359089 0.777917 13 1 0 -3.127851 -2.057758 -0.641682 14 1 0 0.955751 0.384745 2.231894 15 8 0 2.363049 1.004975 -0.484878 16 8 0 1.876545 -1.454788 -1.277396 17 1 0 -0.585872 3.205596 0.341451 18 1 0 0.649906 -1.390362 2.185307 19 16 0 2.271983 -0.399888 -0.434151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467590 1.472794 0.000000 4 C 2.873962 2.525372 1.487172 0.000000 5 C 2.439492 2.833200 2.524315 1.472924 0.000000 6 C 1.458338 2.437151 2.870819 2.467249 1.346958 7 H 4.598045 3.454677 2.144010 2.772267 4.211551 8 H 1.088634 2.134254 3.469364 3.960713 3.394381 9 H 2.130739 1.090302 2.187292 3.496592 3.923333 10 C 3.671813 2.442233 1.343548 2.484841 3.773324 11 C 4.216222 3.777405 2.487014 1.345198 2.444194 12 H 3.442918 3.923152 3.496363 2.188503 1.090130 13 H 2.184328 3.392965 3.958171 3.469084 2.133645 14 H 4.911940 4.211540 2.770647 2.141682 3.453474 15 O 5.431390 4.666218 3.549843 3.570268 4.593190 16 O 5.153081 5.045937 4.277134 3.601845 3.761908 17 H 4.042298 2.704288 2.137829 3.486182 4.657834 18 H 4.873911 4.658944 3.486190 2.137081 2.703916 19 S 5.296033 4.845876 3.768266 3.252922 3.951959 6 7 8 9 10 6 C 0.000000 7 H 4.909461 0.000000 8 H 2.184332 5.559118 0.000000 9 H 3.441715 3.723765 2.495208 0.000000 10 C 4.209605 1.082220 4.571231 2.641566 0.000000 11 C 3.674698 2.710556 5.301356 4.652588 2.945282 12 H 2.130157 4.912593 4.306095 5.013253 4.649452 13 H 1.089362 5.990382 2.458784 4.306208 5.294780 14 H 4.597137 2.113333 5.993192 4.911427 2.709524 15 O 5.386840 2.723404 6.367728 5.125129 3.169687 16 O 4.536405 4.617705 6.008823 5.841565 4.714044 17 H 4.870269 1.800825 4.764853 2.444963 1.080617 18 H 4.043016 3.731326 5.930595 5.606054 4.024075 19 S 4.885428 3.509383 6.259279 5.546480 3.852891 11 12 13 14 15 11 C 0.000000 12 H 2.644336 0.000000 13 H 4.573953 2.492628 0.000000 14 H 1.080500 3.724769 5.558693 0.000000 15 O 3.359512 4.991283 6.289269 3.121862 0.000000 16 O 3.591715 3.729518 5.080520 4.067784 2.629678 17 H 4.024737 5.605518 5.927149 3.729287 3.771166 18 H 1.079612 2.446570 4.765368 1.801865 3.975222 19 S 2.945615 4.084879 5.652416 3.075047 1.408726 16 17 18 19 16 O 0.000000 17 H 5.513923 0.000000 18 H 3.674113 5.103899 0.000000 19 S 1.407213 4.665663 3.236314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113834 0.6675960 0.5774204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9344800416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781525346E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=6.31D-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 -0.000146731 -0.000031733 0.000138208 2 6 -0.000155144 0.000017159 0.000140822 3 6 -0.000085952 0.000059343 -0.000030269 4 6 -0.000038151 0.000027703 -0.000042579 5 6 0.000004466 0.000014024 -0.000097991 6 6 -0.000032087 0.000023081 -0.000002772 7 1 -0.000025560 -0.000002406 -0.000038173 8 1 -0.000000547 -0.000009556 0.000032082 9 1 -0.000008952 -0.000021034 0.000029408 10 6 -0.000050440 -0.000010474 -0.000144582 11 6 -0.000061064 0.000062360 -0.000013585 12 1 0.000000162 0.000024425 -0.000023325 13 1 0.000000665 0.000006482 -0.000002922 14 1 -0.000012152 0.000002903 -0.000000094 15 8 0.000248122 -0.000105117 0.000142811 16 8 0.000091929 0.000055697 -0.000077641 17 1 -0.000004174 -0.000002446 -0.000008131 18 1 -0.000002480 0.000007366 -0.000002039 19 16 0.000278092 -0.000117779 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278092 RMS 0.000078625 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058226044 at pt 101 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.30547 # 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 -3.004505 0.121937 -0.668123 2 6 0 -2.308649 1.215981 -0.303711 3 6 0 -1.059167 1.125318 0.470782 4 6 0 -0.662334 -0.221516 0.960976 5 6 0 -1.447042 -1.368774 0.473507 6 6 0 -2.546835 -1.209498 -0.287656 7 1 0 0.631999 2.217484 1.208269 8 1 0 -3.920109 0.188050 -1.253287 9 1 0 -2.634899 2.218654 -0.581027 10 6 0 -0.316251 2.223719 0.686581 11 6 0 0.362210 -0.413543 1.811130 12 1 0 -1.093272 -2.358170 0.763823 13 1 0 -3.128452 -2.058779 -0.644200 14 1 0 0.948021 0.390296 2.233204 15 8 0 2.376720 1.001186 -0.476394 16 8 0 1.881472 -1.452625 -1.282487 17 1 0 -0.591107 3.206578 0.331433 18 1 0 0.647751 -1.385693 2.183817 19 16 0 2.279897 -0.403480 -0.433626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467432 1.472842 0.000000 4 C 2.873619 2.525110 1.487188 0.000000 5 C 2.439514 2.833265 2.524074 1.472953 0.000000 6 C 1.458402 2.437200 2.870497 2.467090 1.346953 7 H 4.597426 3.454924 2.144004 2.772214 4.209932 8 H 1.088632 2.134278 3.469276 3.960278 3.394346 9 H 2.130825 1.090273 2.187376 3.496171 3.923351 10 C 3.671433 2.442511 1.343494 2.484802 3.772279 11 C 4.215235 3.776425 2.486954 1.345112 2.444400 12 H 3.442995 3.923178 3.495959 2.188576 1.090111 13 H 2.184367 3.392944 3.957727 3.468986 2.133664 14 H 4.910415 4.209940 2.770414 2.141523 3.453576 15 O 5.455953 4.693468 3.566213 3.577273 4.597845 16 O 5.170054 5.063258 4.285686 3.608283 3.764247 17 H 4.042105 2.704779 2.137788 3.486147 4.656893 18 H 4.872933 4.657983 3.486149 2.137047 2.704367 19 S 5.315634 4.867678 3.782133 3.261097 3.955345 6 7 8 9 10 6 C 0.000000 7 H 4.907849 0.000000 8 H 2.184369 5.558736 0.000000 9 H 3.441809 3.724809 2.495406 0.000000 10 C 4.208518 1.082300 4.571086 2.642534 0.000000 11 C 3.674369 2.712661 5.300077 4.651186 2.946196 12 H 2.130235 4.910265 4.306156 5.013238 4.647949 13 H 1.089349 5.988244 2.458851 4.306277 5.293321 14 H 4.596531 2.118721 5.991262 4.909186 2.711433 15 O 5.400383 2.713212 6.396469 5.158440 3.177922 16 O 4.545185 4.608118 6.029180 5.862418 4.714098 17 H 4.869278 1.800871 4.764987 2.446561 1.080596 18 H 4.042845 3.732938 5.929224 5.604593 4.024782 19 S 4.895745 3.504403 6.281866 5.572480 3.859666 11 12 13 14 15 11 C 0.000000 12 H 2.645156 0.000000 13 H 4.573857 2.492815 0.000000 14 H 1.080499 3.725590 5.558333 0.000000 15 O 3.360428 4.986407 6.300672 3.123505 0.000000 16 O 3.599766 3.722431 5.086666 4.077717 2.629876 17 H 4.025369 5.604065 5.925704 3.730562 3.784751 18 H 1.079585 2.448112 4.765547 1.801871 3.970295 19 S 2.952381 4.078353 5.659912 3.084794 1.408648 16 17 18 19 16 O 0.000000 17 H 5.516028 0.000000 18 H 3.679920 5.104414 0.000000 19 S 1.407130 4.675522 3.237229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156871 0.6641892 0.5743123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7623629847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.chk" B after Tr= -0.000439 0.000133 -0.000153 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130187277813E-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=6.36D-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=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-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 -0.000143923 -0.000030372 0.000140036 2 6 -0.000141146 0.000018066 0.000140727 3 6 -0.000073746 0.000062930 -0.000036418 4 6 -0.000034485 0.000023416 -0.000045393 5 6 -0.000002474 0.000011898 -0.000098522 6 6 -0.000034610 0.000024896 0.000002656 7 1 -0.000028307 -0.000004538 -0.000041181 8 1 0.000001806 -0.000009432 0.000033603 9 1 -0.000006677 -0.000021014 0.000029387 10 6 -0.000038605 -0.000026476 -0.000157362 11 6 -0.000056784 0.000053754 -0.000017923 12 1 -0.000001245 0.000024341 -0.000023269 13 1 -0.000000410 0.000006217 -0.000002351 14 1 -0.000011244 0.000002303 -0.000000659 15 8 0.000220401 -0.000095207 0.000149425 16 8 0.000092572 0.000061147 -0.000071653 17 1 -0.000002607 -0.000003107 -0.000009503 18 1 -0.000002461 0.000006290 -0.000002229 19 16 0.000263946 -0.000105112 0.000010628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263946 RMS 0.000075590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064953012 at pt 101 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.57126 # 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 -3.016530 0.121969 -0.657573 2 6 0 -2.321676 1.216900 -0.293903 3 6 0 -1.064634 1.126748 0.468409 4 6 0 -0.664775 -0.219659 0.957354 5 6 0 -1.445883 -1.368085 0.466778 6 6 0 -2.550416 -1.209583 -0.287648 7 1 0 0.636560 2.217505 1.184614 8 1 0 -3.937471 0.187348 -1.234376 9 1 0 -2.653927 2.219702 -0.563385 10 6 0 -0.317700 2.224347 0.673816 11 6 0 0.358098 -0.409849 1.809796 12 1 0 -1.085772 -2.357363 0.749513 13 1 0 -3.129871 -2.059467 -0.646230 14 1 0 0.940663 0.395199 2.234054 15 8 0 2.389251 0.997731 -0.467258 16 8 0 1.886586 -1.450099 -1.287427 17 1 0 -0.594978 3.206976 0.319978 18 1 0 0.645540 -1.381588 2.182020 19 16 0 2.287672 -0.406766 -0.432802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467248 1.472889 0.000000 4 C 2.873230 2.524810 1.487201 0.000000 5 C 2.439540 2.833336 2.523796 1.472982 0.000000 6 C 1.458471 2.437248 2.870125 2.466906 1.346950 7 H 4.596737 3.455197 2.144006 2.772163 4.208125 8 H 1.088627 2.134305 3.469170 3.959783 3.394306 9 H 2.130924 1.090240 2.187464 3.495691 3.923369 10 C 3.671004 2.442816 1.343437 2.484757 3.771104 11 C 4.214125 3.775321 2.486889 1.345027 2.444639 12 H 3.443080 3.923204 3.495497 2.188655 1.090087 13 H 2.184407 3.392918 3.957220 3.468872 2.133685 14 H 4.908720 4.208160 2.770177 2.141365 3.453699 15 O 5.479566 4.719208 3.580704 3.583104 4.601930 16 O 5.187356 5.080299 4.293344 3.614203 3.766870 17 H 4.041879 2.705317 2.137745 3.486108 4.655832 18 H 4.871830 4.656898 3.486102 2.137009 2.704864 19 S 5.335226 4.888933 3.794970 3.268713 3.958889 6 7 8 9 10 6 C 0.000000 7 H 4.906048 0.000000 8 H 2.184407 5.558310 0.000000 9 H 3.441910 3.725964 2.495632 0.000000 10 C 4.207292 1.082393 4.570919 2.643604 0.000000 11 C 3.674003 2.715029 5.298636 4.649604 2.947226 12 H 2.130325 4.907663 4.306223 5.013216 4.646259 13 H 1.089335 5.985857 2.458925 4.306353 5.291681 14 H 4.595861 2.124759 5.989107 4.906684 2.713595 15 O 5.413391 2.699714 6.424376 5.190000 3.183429 16 O 4.554601 4.596180 6.050098 5.882851 4.712420 17 H 4.868156 1.800925 4.765126 2.448328 1.080576 18 H 4.042645 3.734752 5.927674 5.602947 4.025577 19 S 4.906391 3.496999 6.304593 5.597748 3.864624 11 12 13 14 15 11 C 0.000000 12 H 2.646085 0.000000 13 H 4.573754 2.493027 0.000000 14 H 1.080500 3.726512 5.557937 0.000000 15 O 3.360334 4.981262 6.311830 3.123866 0.000000 16 O 3.607103 3.715799 5.093850 4.086652 2.630061 17 H 4.026081 5.602432 5.924075 3.732019 3.795541 18 H 1.079560 2.449827 4.765737 1.801881 3.964891 19 S 2.958465 4.072200 5.668046 3.093493 1.408587 16 17 18 19 16 O 0.000000 17 H 5.516363 0.000000 18 H 3.685370 5.104998 0.000000 19 S 1.407053 4.683533 3.237926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205294 0.6609249 0.5713446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6088193508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581012666E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000141395 -0.000028401 0.000141773 2 6 -0.000128280 0.000018807 0.000140437 3 6 -0.000062427 0.000066652 -0.000042033 4 6 -0.000031385 0.000019725 -0.000048159 5 6 -0.000009388 0.000009974 -0.000098813 6 6 -0.000037077 0.000026121 0.000008091 7 1 -0.000030928 -0.000006532 -0.000043672 8 1 0.000003973 -0.000009168 0.000034914 9 1 -0.000004703 -0.000020642 0.000029181 10 6 -0.000029044 -0.000041601 -0.000168854 11 6 -0.000052587 0.000045845 -0.000022271 12 1 -0.000002491 0.000023888 -0.000023071 13 1 -0.000001392 0.000005859 -0.000001754 14 1 -0.000010288 0.000001869 -0.000001190 15 8 0.000195640 -0.000086477 0.000155618 16 8 0.000093529 0.000066072 -0.000066540 17 1 -0.000001311 -0.000003763 -0.000010760 18 1 -0.000002434 0.000005298 -0.000002433 19 16 0.000251989 -0.000093527 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251989 RMS 0.000073371 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070887116 at pt 101 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.83706 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -0.00765 -9.83706 2 -0.00761 -9.57126 3 -0.00757 -9.30547 4 -0.00753 -9.03969 5 -0.00748 -8.77390 6 -0.00744 -8.50811 7 -0.00739 -8.24230 8 -0.00733 -7.97647 9 -0.00727 -7.71063 10 -0.00721 -7.44478 11 -0.00714 -7.17891 12 -0.00706 -6.91304 13 -0.00698 -6.64716 14 -0.00689 -6.38127 15 -0.00678 -6.11538 16 -0.00667 -5.84949 17 -0.00655 -5.58359 18 -0.00642 -5.31770 19 -0.00627 -5.05181 20 -0.00611 -4.78592 21 -0.00593 -4.52002 22 -0.00574 -4.25413 23 -0.00552 -3.98824 24 -0.00529 -3.72235 25 -0.00503 -3.45645 26 -0.00474 -3.19056 27 -0.00442 -2.92467 28 -0.00407 -2.65877 29 -0.00368 -2.39288 30 -0.00327 -2.12699 31 -0.00282 -1.86110 32 -0.00234 -1.59521 33 -0.00185 -1.32932 34 -0.00135 -1.06343 35 -0.00086 -0.79755 36 -0.00044 -0.53168 37 -0.00012 -0.26584 38 0.00000 0.00000 39 -0.00018 0.26585 40 -0.00081 0.53164 41 -0.00208 0.79749 42 -0.00418 1.06336 43 -0.00725 1.32924 44 -0.01132 1.59514 45 -0.01628 1.86104 46 -0.02194 2.12694 47 -0.02801 2.39285 48 -0.03421 2.65875 49 -0.04024 2.92463 50 -0.04579 3.19047 51 -0.05061 3.45617 52 -0.05450 3.72150 53 -0.05745 3.98619 54 -0.05966 4.25069 55 -0.06134 4.51536 56 -0.06265 4.78007 57 -0.06372 5.04517 58 -0.06464 5.31064 59 -0.06544 5.57628 60 -0.06615 5.84198 61 -0.06678 6.10770 62 -0.06734 6.37344 63 -0.06784 6.63920 64 -0.06830 6.90497 65 -0.06871 7.17077 66 -0.06908 7.43660 67 -0.06942 7.70245 68 -0.06972 7.96831 69 -0.07000 8.23420 70 -0.07025 8.50009 71 -0.07047 8.76599 72 -0.07068 9.03189 73 -0.07086 9.29781 74 -0.07101 9.56372 75 -0.07115 9.82964 76 -0.07128 10.09556 77 -0.07138 10.36148 78 -0.07147 10.62739 79 -0.07155 10.89329 80 -0.07162 11.15919 81 -0.07167 11.42509 82 -0.07172 11.69099 83 -0.07176 11.95689 84 -0.07180 12.22279 -------------------------------------------------------------------------- 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 -3.016530 0.121969 -0.657573 2 6 0 -2.321676 1.216900 -0.293903 3 6 0 -1.064634 1.126748 0.468409 4 6 0 -0.664775 -0.219659 0.957354 5 6 0 -1.445883 -1.368085 0.466778 6 6 0 -2.550416 -1.209583 -0.287648 7 1 0 0.636560 2.217505 1.184614 8 1 0 -3.937471 0.187348 -1.234376 9 1 0 -2.653927 2.219702 -0.563385 10 6 0 -0.317700 2.224347 0.673816 11 6 0 0.358098 -0.409849 1.809796 12 1 0 -1.085772 -2.357363 0.749513 13 1 0 -3.129871 -2.059467 -0.646230 14 1 0 0.940663 0.395199 2.234054 15 8 0 2.389251 0.997731 -0.467258 16 8 0 1.886586 -1.450099 -1.287427 17 1 0 -0.594978 3.206976 0.319978 18 1 0 0.645540 -1.381588 2.182020 19 16 0 2.287672 -0.406766 -0.432802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467248 1.472889 0.000000 4 C 2.873230 2.524810 1.487201 0.000000 5 C 2.439540 2.833336 2.523796 1.472982 0.000000 6 C 1.458471 2.437248 2.870125 2.466906 1.346950 7 H 4.596737 3.455197 2.144006 2.772163 4.208125 8 H 1.088627 2.134305 3.469170 3.959783 3.394306 9 H 2.130924 1.090240 2.187464 3.495691 3.923369 10 C 3.671004 2.442816 1.343437 2.484757 3.771104 11 C 4.214125 3.775321 2.486889 1.345027 2.444639 12 H 3.443080 3.923204 3.495497 2.188655 1.090087 13 H 2.184407 3.392918 3.957220 3.468872 2.133685 14 H 4.908720 4.208160 2.770177 2.141365 3.453699 15 O 5.479566 4.719208 3.580704 3.583104 4.601930 16 O 5.187356 5.080299 4.293344 3.614203 3.766870 17 H 4.041879 2.705317 2.137745 3.486108 4.655832 18 H 4.871830 4.656898 3.486102 2.137009 2.704864 19 S 5.335226 4.888933 3.794970 3.268713 3.958889 6 7 8 9 10 6 C 0.000000 7 H 4.906048 0.000000 8 H 2.184407 5.558310 0.000000 9 H 3.441910 3.725964 2.495632 0.000000 10 C 4.207292 1.082393 4.570919 2.643604 0.000000 11 C 3.674003 2.715029 5.298636 4.649604 2.947226 12 H 2.130325 4.907663 4.306223 5.013216 4.646259 13 H 1.089335 5.985857 2.458925 4.306353 5.291681 14 H 4.595861 2.124759 5.989107 4.906684 2.713595 15 O 5.413391 2.699714 6.424376 5.190000 3.183429 16 O 4.554601 4.596180 6.050098 5.882851 4.712420 17 H 4.868156 1.800925 4.765126 2.448328 1.080576 18 H 4.042645 3.734752 5.927674 5.602947 4.025577 19 S 4.906391 3.496999 6.304593 5.597748 3.864624 11 12 13 14 15 11 C 0.000000 12 H 2.646085 0.000000 13 H 4.573754 2.493027 0.000000 14 H 1.080500 3.726512 5.557937 0.000000 15 O 3.360334 4.981262 6.311830 3.123866 0.000000 16 O 3.607103 3.715799 5.093850 4.086652 2.630061 17 H 4.026081 5.602432 5.924075 3.732019 3.795541 18 H 1.079560 2.449827 4.765737 1.801881 3.964891 19 S 2.958465 4.072200 5.668046 3.093493 1.408587 16 17 18 19 16 O 0.000000 17 H 5.516363 0.000000 18 H 3.685370 5.104998 0.000000 19 S 1.407053 4.683533 3.237926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205294 0.6609249 0.5713446 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59298 -0.56112 -0.54511 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40057 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19574 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22792 0.23885 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155984 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148153 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901505 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194925 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110240 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 H 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 S 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 0.834801 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428313 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843959 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 H 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 S 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 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834480 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582256 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571760 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839119 19 S 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 H 0.000000 18 H 0.000000 19 S 4.855102 Mulliken charges: 1 1 C -0.155984 2 C -0.148153 3 C 0.015913 4 C 0.098495 5 C -0.194925 6 C -0.110240 7 H 0.165199 8 H 0.149114 9 H 0.150431 10 C -0.317308 11 C -0.428313 12 H 0.156041 13 H 0.146370 14 H 0.165520 15 O -0.582256 16 O -0.571760 17 H 0.156077 18 H 0.160881 19 S 1.144898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006870 2 C 0.002279 3 C 0.015913 4 C 0.098495 5 C -0.038884 6 C 0.036130 10 C 0.003968 11 C -0.101912 15 O -0.582256 16 O -0.571760 19 S 1.144898 APT charges: 1 1 C -0.155984 2 C -0.148153 3 C 0.015913 4 C 0.098495 5 C -0.194925 6 C -0.110240 7 H 0.165199 8 H 0.149114 9 H 0.150431 10 C -0.317308 11 C -0.428313 12 H 0.156041 13 H 0.146370 14 H 0.165520 15 O -0.582256 16 O -0.571760 17 H 0.156077 18 H 0.160881 19 S 1.144898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006870 2 C 0.002279 3 C 0.015913 4 C 0.098495 5 C -0.038884 6 C 0.036130 10 C 0.003968 11 C -0.101912 15 O -0.582256 16 O -0.571760 19 S 1.144898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= 0.2625 Z= 1.4865 Tot= 1.5148 N-N= 3.286088193508D+02 E-N=-5.858580077080D+02 KE=-3.419238342135D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.538 17.871 120.019 35.005 10.039 44.939 This type of calculation cannot be archived. WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 4 minutes 8.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:04:58 2018.