Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9776. 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 30-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC _why_wont_you_work.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=10000,calcall) pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=10000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=10000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=10000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.77853 0.14889 -0.76728 C 1.93589 1.17354 -0.49861 C 0.48985 -0.33527 0.88076 C 1.42806 -1.40204 0.54134 C 2.51567 -1.17109 -0.23138 H 3.66139 0.27895 -1.38938 H 2.10987 2.17167 -0.90159 H 1.21522 -2.3939 0.93899 H 3.21972 -1.96634 -0.47682 C -0.67799 -0.62065 1.54646 H -0.90994 -1.62712 1.87106 H -1.24514 0.12948 2.08502 C -0.12875 2.02204 0.52517 H -0.88635 2.04187 1.30095 H -0.05725 2.94994 -0.02925 C 0.76297 0.9986 0.35247 S -2.06568 -0.27933 -0.28943 O -1.81786 -1.38231 -1.15831 O -1.7674 1.13237 -0.44939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path =**** Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778531 0.148892 -0.767280 2 6 0 1.935891 1.173541 -0.498613 3 6 0 0.489846 -0.335273 0.880762 4 6 0 1.428058 -1.402037 0.541336 5 6 0 2.515672 -1.171092 -0.231381 6 1 0 3.661385 0.278946 -1.389379 7 1 0 2.109866 2.171667 -0.901590 8 1 0 1.215224 -2.393903 0.938994 9 1 0 3.219719 -1.966341 -0.476817 10 6 0 -0.677993 -0.620648 1.546457 11 1 0 -0.909937 -1.627123 1.871060 12 1 0 -1.245141 0.129482 2.085020 13 6 0 -0.128745 2.022044 0.525173 14 1 0 -0.886351 2.041870 1.300950 15 1 0 -0.057247 2.949938 -0.029246 16 6 0 0.762965 0.998602 0.352468 17 16 0 -2.065676 -0.279325 -0.289434 18 8 0 -1.817856 -1.382308 -1.158312 19 8 0 -1.767400 1.132370 -0.449386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353562 0.000000 3 C 2.861562 2.504045 0.000000 4 C 2.437547 2.823648 1.460629 0.000000 5 C 1.448668 2.429992 2.457524 1.354006 0.000000 6 H 1.087820 2.138012 3.948350 3.397221 2.180878 7 H 2.134659 1.090373 3.476491 3.913855 3.433351 8 H 3.438184 3.913149 2.183466 1.089600 2.134528 9 H 2.180189 3.392278 3.457689 2.136615 1.090111 10 C 4.230027 3.772773 1.374204 2.460953 3.696376 11 H 4.870304 4.643038 2.146849 2.699083 4.045123 12 H 4.932132 4.228970 2.162502 3.445940 4.604446 13 C 3.692071 2.455772 2.462934 3.761413 4.214431 14 H 4.614358 3.457958 2.778720 4.218293 4.923913 15 H 4.053664 2.710810 3.452541 4.633722 4.862475 16 C 2.457305 1.459691 1.460449 2.498217 2.849637 17 S 4.886517 4.262290 2.811260 3.762557 4.667694 18 O 4.860479 4.588920 3.252629 3.664035 4.436584 19 O 4.661950 3.703847 3.003070 4.197106 4.868077 6 7 8 9 10 6 H 0.000000 7 H 2.495504 0.000000 8 H 4.306872 5.003255 0.000000 9 H 2.463565 4.305266 2.491050 0.000000 10 C 5.315882 4.643502 2.664154 4.593113 0.000000 11 H 5.929633 5.589061 2.443974 4.762526 1.082662 12 H 6.013966 4.934210 3.705974 5.557918 1.083698 13 C 4.590096 2.658838 4.634446 5.303151 2.885917 14 H 5.570249 3.720933 4.921759 6.007164 2.681919 15 H 4.776231 2.462330 5.577930 5.925253 3.951867 16 C 3.457278 2.182404 3.472411 3.938812 2.474660 17 S 5.858393 4.880292 4.092039 5.551264 2.326513 18 O 5.730204 5.303173 3.823819 5.116903 3.032357 19 O 5.575269 4.039532 4.822680 5.871466 2.871109 11 12 13 14 15 11 H 0.000000 12 H 1.801056 0.000000 13 C 3.967126 2.694671 0.000000 14 H 3.713097 2.097790 1.084523 0.000000 15 H 5.028691 3.719702 1.083273 1.811470 0.000000 16 C 3.463980 2.790985 1.368359 2.169855 2.150852 17 S 2.796431 2.545277 3.116342 3.050914 3.811774 18 O 3.171962 3.623909 4.156541 4.317484 4.810706 19 O 3.706011 2.775203 2.103919 2.160350 2.530750 16 17 18 19 16 C 0.000000 17 S 3.169597 0.000000 18 O 3.822542 1.425810 0.000000 19 O 2.657745 1.451701 2.613183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6572940 0.8106274 0.6887757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0504278592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540828999090E-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=1.33D-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=1.15D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-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=6.38D-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=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.23D-09 Max=4.95D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16692 -1.09742 -1.08162 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84631 -0.77301 -0.74636 -0.71337 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59128 -0.56406 -0.54221 Alpha occ. eigenvalues -- -0.53459 -0.52715 -0.51718 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47868 -0.45411 -0.43960 -0.43348 -0.42445 Alpha occ. eigenvalues -- -0.39986 -0.37832 -0.34189 -0.31064 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02266 0.03186 0.04509 Alpha virt. eigenvalues -- 0.09321 0.10423 0.14091 0.14311 0.15863 Alpha virt. eigenvalues -- 0.16928 0.18171 0.18734 0.19372 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21286 0.21437 0.21473 0.22320 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28465 0.29409 Alpha virt. eigenvalues -- 0.30012 0.30528 0.33605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208942 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079433 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.242914 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058410 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846405 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838225 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857444 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529342 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.826417 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826693 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.102050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848843 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852555 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.141501 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808636 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621754 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.645327 Mulliken charges: 1 1 C -0.208942 2 C -0.079433 3 C 0.191350 4 C -0.242914 5 C -0.058410 6 H 0.153595 7 H 0.143541 8 H 0.161775 9 H 0.142556 10 C -0.529342 11 H 0.173583 12 H 0.173307 13 C -0.102050 14 H 0.151157 15 H 0.147445 16 C -0.141501 17 S 1.191364 18 O -0.621754 19 O -0.645327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055348 2 C 0.064108 3 C 0.191350 4 C -0.081139 5 C 0.084146 10 C -0.182452 13 C 0.196552 16 C -0.141501 17 S 1.191364 18 O -0.621754 19 O -0.645327 APT charges: 1 1 C -0.208942 2 C -0.079433 3 C 0.191350 4 C -0.242914 5 C -0.058410 6 H 0.153595 7 H 0.143541 8 H 0.161775 9 H 0.142556 10 C -0.529342 11 H 0.173583 12 H 0.173307 13 C -0.102050 14 H 0.151157 15 H 0.147445 16 C -0.141501 17 S 1.191364 18 O -0.621754 19 O -0.645327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055348 2 C 0.064108 3 C 0.191350 4 C -0.081139 5 C 0.084146 10 C -0.182452 13 C 0.196552 16 C -0.141501 17 S 1.191364 18 O -0.621754 19 O -0.645327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3954 Z= 2.4930 Tot= 2.8897 N-N= 3.410504278592D+02 E-N=-6.106808247024D+02 KE=-3.438840596163D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.403 -5.294 124.273 -19.066 1.583 50.882 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008309 0.000013401 -0.000003246 2 6 0.000017378 -0.000006789 -0.000002054 3 6 -0.000031167 -0.000004819 0.000024755 4 6 0.000009046 0.000003616 -0.000005177 5 6 -0.000011193 -0.000007745 0.000008916 6 1 0.000000054 0.000000413 0.000000766 7 1 0.000001352 0.000000543 0.000002192 8 1 -0.000000565 -0.000000812 -0.000001576 9 1 -0.000000329 -0.000000398 -0.000000029 10 6 0.000044186 0.000026867 -0.000022111 11 1 0.000012168 -0.000012793 0.000018484 12 1 0.000010556 0.000004609 0.000028364 13 6 0.000069104 0.000004763 0.000017818 14 1 -0.000004908 -0.000002540 -0.000006668 15 1 0.000001304 -0.000000709 0.000001480 16 6 -0.000035244 0.000011341 0.000009895 17 16 -0.000031213 0.000026396 -0.000045765 18 8 -0.000000336 -0.000002680 -0.000015447 19 8 -0.000041885 -0.000052664 -0.000010599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069104 RMS 0.000019950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2657 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 2.820271 0.158366 -0.748371 2 6 0 1.980110 1.183121 -0.479377 3 6 0 0.531478 -0.326142 0.904075 4 6 0 1.470267 -1.393778 0.560436 5 6 0 2.556717 -1.163064 -0.211696 6 1 0 3.702816 0.286321 -1.371470 7 1 0 2.154050 2.181163 -0.882742 8 1 0 1.256735 -2.385622 0.957987 9 1 0 3.261024 -1.957698 -0.458153 10 6 0 -0.624947 -0.610940 1.580199 11 1 0 -0.860274 -1.616617 1.904110 12 1 0 -1.205219 0.140976 2.101993 13 6 0 -0.070310 2.040239 0.556859 14 1 0 -0.847342 2.051096 1.313325 15 1 0 0.007509 2.972857 0.011810 16 6 0 0.806207 1.011838 0.374806 17 16 0 -2.028794 -0.270749 -0.276289 18 8 0 -1.778165 -1.375652 -1.139297 19 8 0 -1.741735 1.136525 -0.437108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352165 0.000000 3 C 2.864245 2.508057 0.000000 4 C 2.438163 2.825165 1.462620 0.000000 5 C 1.450400 2.430784 2.459059 1.352697 0.000000 6 H 1.087892 2.137240 3.951025 3.396949 2.181590 7 H 2.133920 1.090434 3.480235 3.915421 3.434574 8 H 3.439212 3.914743 2.184116 1.089678 2.133719 9 H 2.180876 3.392040 3.459489 2.135964 1.090062 10 C 4.228901 3.774497 1.369516 2.458185 3.693063 11 H 4.871615 4.646216 2.145313 2.699359 4.044523 12 H 4.932489 4.230350 2.160862 3.448201 4.604980 13 C 3.687890 2.452073 2.466266 3.763756 4.213442 14 H 4.613502 3.458562 2.778470 4.219634 4.923833 15 H 4.051033 2.708427 3.457467 4.637688 4.863564 16 C 2.458941 1.461853 1.464852 2.502482 2.852799 17 S 4.890852 4.269227 2.819809 3.768916 4.671970 18 O 4.863296 4.594284 3.257498 3.666296 4.438112 19 O 4.676064 3.722377 3.017560 4.208857 4.880124 6 7 8 9 10 6 H 0.000000 7 H 2.495587 0.000000 8 H 4.306850 5.004896 0.000000 9 H 2.462712 4.305327 2.491133 0.000000 10 C 5.314787 4.645938 2.660334 4.590143 0.000000 11 H 5.930631 5.592479 2.443000 4.762534 1.082443 12 H 6.014556 4.935149 3.708594 5.559327 1.083680 13 C 4.585974 2.653317 4.637909 5.302032 2.895444 14 H 5.570143 3.721288 4.923198 6.007266 2.684608 15 H 4.773493 2.456551 5.582931 5.925926 3.962757 16 C 3.459219 2.182986 3.476465 3.941838 2.476809 17 S 5.861834 4.886291 4.097662 5.555272 2.352246 18 O 5.732121 5.308396 3.824822 5.118219 3.051287 19 O 5.589187 4.057955 4.831422 5.882369 2.893160 11 12 13 14 15 11 H 0.000000 12 H 1.802020 0.000000 13 C 3.976395 2.698640 0.000000 14 H 3.715012 2.097292 1.084499 0.000000 15 H 5.039555 3.722785 1.083010 1.809518 0.000000 16 C 3.467665 2.790594 1.363465 2.166819 2.148321 17 S 2.816192 2.550298 3.141729 3.051831 3.840640 18 O 3.187932 3.624139 4.178758 4.315598 4.839753 19 O 3.719955 2.779568 2.144372 2.168040 2.575558 16 17 18 19 16 C 0.000000 17 S 3.179023 0.000000 18 O 3.830352 1.424221 0.000000 19 O 2.677081 1.445229 2.608722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6485099 0.8072412 0.6866512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6842970285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.078770 0.017723 0.037936 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) = -0.554111685193E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=1.36D-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=3.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-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=5.84D-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=1.98D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.31D-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 0.000057424 -0.000131232 -0.000081880 2 6 0.000131598 0.000083005 0.000045173 3 6 0.000319256 0.000115168 0.000104617 4 6 -0.000051432 -0.000027507 0.000010187 5 6 0.000038061 -0.000021697 -0.000101444 6 1 -0.000004339 -0.000015759 -0.000017530 7 1 0.000021226 -0.000000183 -0.000008093 8 1 -0.000002566 -0.000008687 -0.000011896 9 1 -0.000004891 -0.000005393 -0.000012854 10 6 0.000653701 0.000115302 0.001178906 11 1 0.000100755 -0.000000453 0.000152994 12 1 0.000082751 -0.000048629 0.000024809 13 6 0.000934782 0.000836446 0.000979832 14 1 0.000141803 0.000057302 -0.000114488 15 1 0.000208175 0.000090112 0.000213515 16 6 0.000424362 -0.000000349 0.000180154 17 16 -0.001163295 -0.000538021 -0.001566836 18 8 -0.000204054 -0.000368021 -0.000135320 19 8 -0.001683316 -0.000131405 -0.000839846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683316 RMS 0.000473871 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 = 0.000002772 at pt 18 Maximum DWI gradient std dev = 0.069940285 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.26559 # 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 2.820710 0.158118 -0.749500 2 6 0 1.983170 1.183465 -0.479485 3 6 0 0.532454 -0.325825 0.907228 4 6 0 1.470873 -1.394541 0.559669 5 6 0 2.556340 -1.164305 -0.212360 6 1 0 3.702585 0.284135 -1.374053 7 1 0 2.157394 2.181336 -0.883268 8 1 0 1.256395 -2.386458 0.956701 9 1 0 3.260325 -1.958768 -0.460082 10 6 0 -0.613594 -0.609696 1.594197 11 1 0 -0.850109 -1.614383 1.919724 12 1 0 -1.204350 0.143435 2.101630 13 6 0 -0.054477 2.048701 0.568362 14 1 0 -0.847446 2.052705 1.307524 15 1 0 0.032454 2.986794 0.034599 16 6 0 0.808776 1.015321 0.377365 17 16 0 -2.033949 -0.272005 -0.283525 18 8 0 -1.780063 -1.378962 -1.140592 19 8 0 -1.757777 1.132615 -0.444398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351191 0.000000 3 C 2.866194 2.511077 0.000000 4 C 2.438593 2.826376 1.464098 0.000000 5 C 1.451625 2.431441 2.460212 1.351768 0.000000 6 H 1.087957 2.136688 3.952977 3.396730 2.182060 7 H 2.133376 1.090478 3.483126 3.916667 3.435490 8 H 3.439924 3.916016 2.184662 1.089741 2.133125 9 H 2.181338 3.391921 3.460827 2.135506 1.090015 10 C 4.228108 3.776078 1.365992 2.455857 3.690491 11 H 4.872518 4.648830 2.144063 2.699081 4.043792 12 H 4.932572 4.231323 2.159464 3.449613 4.605163 13 C 3.684802 2.449209 2.469351 3.765991 4.212992 14 H 4.612611 3.458521 2.778807 4.221066 4.923918 15 H 4.048529 2.705840 3.461925 4.641211 4.864423 16 C 2.460183 1.463443 1.468258 2.505802 2.855263 17 S 4.895902 4.277154 2.829702 3.775559 4.676754 18 O 4.866485 4.600545 3.263494 3.668749 4.439829 19 O 4.690978 3.741458 3.033002 4.221239 4.892984 6 7 8 9 10 6 H 0.000000 7 H 2.495568 0.000000 8 H 4.306777 5.006199 0.000000 9 H 2.462022 4.305347 2.491171 0.000000 10 C 5.314023 4.648233 2.657093 4.587735 0.000000 11 H 5.931303 5.595473 2.441489 4.762116 1.082268 12 H 6.014830 4.935988 3.710321 5.560122 1.083368 13 C 4.582814 2.648999 4.641102 5.301455 2.903795 14 H 5.569693 3.720911 4.924976 6.007507 2.687982 15 H 4.770590 2.450839 5.587498 5.926420 3.972966 16 C 3.460669 2.183474 3.479669 3.944188 2.478809 17 S 5.865695 4.893459 4.103101 5.559289 2.378505 18 O 5.734093 5.314650 3.825410 5.119061 3.071074 19 O 5.603547 4.076885 4.840681 5.893917 2.915592 11 12 13 14 15 11 H 0.000000 12 H 1.802360 0.000000 13 C 3.984645 2.702435 0.000000 14 H 3.717839 2.098403 1.084056 0.000000 15 H 5.050093 3.726525 1.082810 1.807508 0.000000 16 C 3.470751 2.790331 1.359986 2.164355 2.146362 17 S 2.838620 2.559256 3.166970 3.056715 3.871821 18 O 3.207144 3.627829 4.200838 4.317335 4.870945 19 O 3.736166 2.786937 2.183146 2.178187 2.621516 16 17 18 19 16 C 0.000000 17 S 3.189839 0.000000 18 O 3.839124 1.422805 0.000000 19 O 2.697452 1.440524 2.606377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6393885 0.8036234 0.6843500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2927692313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000397 0.000184 0.000278 Rot= 1.000000 -0.000030 -0.000033 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586138378327E-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=1.39D-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=2.41D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.60D-07 Max=5.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.15D-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 0.000085993 -0.000132494 -0.000138079 2 6 0.000310677 0.000087499 0.000049983 3 6 0.000348159 0.000141200 0.000274825 4 6 -0.000000274 -0.000062613 -0.000035875 5 6 0.000009588 -0.000096887 -0.000143751 6 1 -0.000005485 -0.000025094 -0.000028877 7 1 0.000036344 0.000000256 -0.000007841 8 1 -0.000003920 -0.000009030 -0.000014758 9 1 -0.000009132 -0.000011235 -0.000023169 10 6 0.001209534 0.000188610 0.001796677 11 1 0.000127246 0.000025611 0.000193446 12 1 0.000062056 -0.000020243 0.000006388 13 6 0.001678099 0.001160980 0.001457195 14 1 0.000112997 0.000059598 -0.000098898 15 1 0.000290407 0.000116145 0.000300024 16 6 0.000535751 0.000218874 0.000317900 17 16 -0.001787399 -0.000652772 -0.002460785 18 8 -0.000330581 -0.000595595 -0.000208694 19 8 -0.002670058 -0.000392809 -0.001235710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670058 RMS 0.000738936 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 = 0.000001773 at pt 14 Maximum DWI gradient std dev = 0.038980491 at pt 12 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.53116 # 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 2.821261 0.157675 -0.750697 2 6 0 1.986435 1.183832 -0.479306 3 6 0 0.533892 -0.325221 0.910368 4 6 0 1.471502 -1.395141 0.559000 5 6 0 2.556000 -1.165551 -0.213249 6 1 0 3.702268 0.281805 -1.376955 7 1 0 2.161059 2.181486 -0.883549 8 1 0 1.255972 -2.387131 0.955421 9 1 0 3.259346 -1.960066 -0.462416 10 6 0 -0.602421 -0.608011 1.608031 11 1 0 -0.839425 -1.611593 1.935953 12 1 0 -1.202717 0.146139 2.101954 13 6 0 -0.039185 2.056824 0.579829 14 1 0 -0.846293 2.054983 1.303006 15 1 0 0.057713 3.000450 0.058036 16 6 0 0.811845 1.018649 0.380136 17 16 0 -2.039285 -0.273454 -0.290958 18 8 0 -1.782068 -1.382641 -1.141917 19 8 0 -1.773986 1.129236 -0.451507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350402 0.000000 3 C 2.867818 2.513626 0.000000 4 C 2.438932 2.827425 1.465368 0.000000 5 C 1.452632 2.432034 2.461217 1.351005 0.000000 6 H 1.088017 2.136237 3.954609 3.396525 2.182426 7 H 2.132916 1.090514 3.485597 3.917741 3.436268 8 H 3.440495 3.917116 2.185155 1.089793 2.132633 9 H 2.181708 3.391855 3.461987 2.135138 1.089970 10 C 4.227466 3.777546 1.363053 2.453813 3.688297 11 H 4.873296 4.651168 2.143030 2.698747 4.043134 12 H 4.932560 4.232068 2.158209 3.450754 4.605284 13 C 3.682284 2.446839 2.472207 3.768112 4.212796 14 H 4.611770 3.458307 2.779288 4.222449 4.924069 15 H 4.046309 2.703481 3.466021 4.644457 4.865243 16 C 2.461263 1.464783 1.471187 2.508690 2.857431 17 S 4.901238 4.285508 2.840265 3.782359 4.681721 18 O 4.869935 4.607326 3.270120 3.671375 4.441664 19 O 4.706351 3.760920 3.049008 4.234005 4.906281 6 7 8 9 10 6 H 0.000000 7 H 2.495509 0.000000 8 H 4.306689 5.007321 0.000000 9 H 2.461412 4.305350 2.491216 0.000000 10 C 5.313404 4.650386 2.654203 4.585635 0.000000 11 H 5.931887 5.598209 2.439997 4.761673 1.082072 12 H 6.014989 4.936684 3.711758 5.560764 1.083078 13 C 4.580193 2.645390 4.644054 5.301130 2.911319 14 H 5.569179 3.720374 4.926734 6.007795 2.691478 15 H 4.767914 2.445679 5.591704 5.926891 3.982368 16 C 3.461915 2.183911 3.482462 3.946251 2.480705 17 S 5.869679 4.901100 4.108504 5.563231 2.404717 18 O 5.736163 5.321466 3.825900 5.119667 3.090928 19 O 5.618181 4.096153 4.850251 5.905788 2.938076 11 12 13 14 15 11 H 0.000000 12 H 1.802543 0.000000 13 C 3.992084 2.705806 0.000000 14 H 3.720813 2.099772 1.083702 0.000000 15 H 5.059878 3.730063 1.082630 1.805847 0.000000 16 C 3.473533 2.790052 1.357179 2.162197 2.144760 17 S 2.861715 2.569422 3.192000 3.063588 3.903542 18 O 3.227117 3.632563 4.222792 4.320947 4.902669 19 O 3.753068 2.795172 2.221173 2.189962 2.667619 16 17 18 19 16 C 0.000000 17 S 3.201381 0.000000 18 O 3.848536 1.421474 0.000000 19 O 2.718526 1.436558 2.605045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6302631 0.7998984 0.6819592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8928850175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000426 0.000195 0.000308 Rot= 1.000000 -0.000032 -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) = -0.628897915300E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-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=2.26D-04 Max=2.93D-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=6.88D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.06D-09 Max=2.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111251 -0.000149755 -0.000177309 2 6 0.000446487 0.000089966 0.000094596 3 6 0.000401188 0.000184409 0.000375389 4 6 0.000032798 -0.000057249 -0.000052420 5 6 -0.000009487 -0.000142506 -0.000189359 6 1 -0.000006813 -0.000031194 -0.000037485 7 1 0.000049511 0.000000999 -0.000001953 8 1 -0.000006254 -0.000007846 -0.000017412 9 1 -0.000014938 -0.000017005 -0.000032814 10 6 0.001498975 0.000306592 0.002092481 11 1 0.000153774 0.000040542 0.000230819 12 1 0.000071136 -0.000002883 0.000019375 13 6 0.002036870 0.001287671 0.001707181 14 1 0.000110228 0.000065212 -0.000081316 15 1 0.000333592 0.000126445 0.000346993 16 6 0.000633469 0.000323229 0.000416679 17 16 -0.002199092 -0.000772184 -0.003013049 18 8 -0.000411021 -0.000773039 -0.000272249 19 8 -0.003231673 -0.000471402 -0.001408147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231673 RMS 0.000890139 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 = 0.000001210 at pt 14 Maximum DWI gradient std dev = 0.022331095 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.79677 # 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 2.821945 0.157047 -0.751950 2 6 0 1.990008 1.184232 -0.478758 3 6 0 0.535774 -0.324309 0.913522 4 6 0 1.472138 -1.395563 0.558405 5 6 0 2.555645 -1.166828 -0.214391 6 1 0 3.701924 0.279332 -1.380109 7 1 0 2.165251 2.181685 -0.883306 8 1 0 1.255416 -2.387625 0.954121 9 1 0 3.258006 -1.961633 -0.465218 10 6 0 -0.591400 -0.605758 1.621680 11 1 0 -0.828178 -1.608123 1.952864 12 1 0 -1.200035 0.149261 2.103278 13 6 0 -0.024416 2.064546 0.591164 14 1 0 -0.843930 2.057805 1.299749 15 1 0 0.082861 3.013557 0.081634 16 6 0 0.815403 1.021844 0.383107 17 16 0 -2.044831 -0.275109 -0.298581 18 8 0 -1.784163 -1.386633 -1.143360 19 8 0 -1.790374 1.126272 -0.458322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349765 0.000000 3 C 2.869161 2.515738 0.000000 4 C 2.439182 2.828293 1.466449 0.000000 5 C 1.453454 2.432554 2.462094 1.350377 0.000000 6 H 1.088071 2.135868 3.955962 3.396329 2.182712 7 H 2.132525 1.090541 3.487663 3.918627 3.436916 8 H 3.440937 3.918027 2.185591 1.089838 2.132220 9 H 2.182010 3.391824 3.462990 2.134844 1.089927 10 C 4.226928 3.778832 1.360596 2.452048 3.686441 11 H 4.873935 4.653193 2.142142 2.698361 4.042523 12 H 4.932415 4.232547 2.157039 3.451612 4.605303 13 C 3.680256 2.444911 2.474743 3.770027 4.212767 14 H 4.610964 3.457950 2.779788 4.223685 4.924224 15 H 4.044391 2.701422 3.469656 4.647337 4.865995 16 C 2.462203 1.465906 1.473655 2.511153 2.859323 17 S 4.906915 4.294423 2.851514 3.789316 4.686857 18 O 4.873642 4.614695 3.277408 3.674178 4.443560 19 O 4.722192 3.780881 3.065469 4.247042 4.919927 6 7 8 9 10 6 H 0.000000 7 H 2.495421 0.000000 8 H 4.306587 5.008246 0.000000 9 H 2.460897 4.305345 2.491256 0.000000 10 C 5.312886 4.652302 2.651682 4.583827 0.000000 11 H 5.932370 5.600636 2.438539 4.761196 1.081889 12 H 6.014990 4.937163 3.712895 5.561220 1.082786 13 C 4.578047 2.642428 4.646669 5.300976 2.917868 14 H 5.568607 3.719710 4.928342 6.008067 2.694806 15 H 4.765532 2.441202 5.595434 5.927319 3.990715 16 C 3.462984 2.184290 3.484845 3.948050 2.482387 17 S 5.873865 4.909432 4.113832 5.567064 2.430883 18 O 5.738348 5.329014 3.826284 5.119958 3.110932 19 O 5.633145 4.116002 4.859969 5.917883 2.960384 11 12 13 14 15 11 H 0.000000 12 H 1.802582 0.000000 13 C 3.998594 2.708669 0.000000 14 H 3.723686 2.101193 1.083393 0.000000 15 H 5.068670 3.733237 1.082475 1.804496 0.000000 16 C 3.475949 2.789691 1.354921 2.160285 2.143461 17 S 2.885512 2.581220 3.216785 3.072346 3.935347 18 O 3.248010 3.638796 4.244516 4.326312 4.934375 19 O 3.770485 2.804433 2.258403 2.203253 2.713375 16 17 18 19 16 C 0.000000 17 S 3.213677 0.000000 18 O 3.858575 1.420241 0.000000 19 O 2.740251 1.433225 2.604612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212076 0.7960651 0.6794856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4870291119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000454 0.000205 0.000340 Rot= 1.000000 -0.000033 -0.000045 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.677062165659E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.63D-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=6.37D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.64D-08 Max=9.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.81D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 0.000134772 -0.000167054 -0.000200015 2 6 0.000549123 0.000091357 0.000150011 3 6 0.000452379 0.000227400 0.000435678 4 6 0.000053596 -0.000037807 -0.000055828 5 6 -0.000026980 -0.000171644 -0.000233911 6 1 -0.000007302 -0.000034890 -0.000042848 7 1 0.000060538 0.000002051 0.000006159 8 1 -0.000008433 -0.000005415 -0.000018345 9 1 -0.000021163 -0.000021898 -0.000041393 10 6 0.001624861 0.000417731 0.002184950 11 1 0.000167369 0.000053912 0.000248117 12 1 0.000078699 0.000014152 0.000033906 13 6 0.002164510 0.001290149 0.001793808 14 1 0.000110072 0.000068598 -0.000058083 15 1 0.000345190 0.000122464 0.000362328 16 6 0.000712713 0.000376511 0.000483454 17 16 -0.002426889 -0.000859964 -0.003294604 18 8 -0.000458744 -0.000884079 -0.000317327 19 8 -0.003504314 -0.000481573 -0.001436054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504314 RMS 0.000960106 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 = 0.000000830 at pt 33 Maximum DWI gradient std dev = 0.015746138 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 1.06239 # 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 2.822770 0.156257 -0.753253 2 6 0 1.993934 1.184676 -0.477836 3 6 0 0.538077 -0.323097 0.916740 4 6 0 1.472785 -1.395816 0.557881 5 6 0 2.555240 -1.168154 -0.215800 6 1 0 3.701596 0.276721 -1.383460 7 1 0 2.170045 2.181966 -0.882464 8 1 0 1.254735 -2.387934 0.952832 9 1 0 3.256264 -1.963479 -0.468532 10 6 0 -0.580535 -0.602925 1.635073 11 1 0 -0.816598 -1.603974 1.970163 12 1 0 -1.196420 0.152886 2.105452 13 6 0 -0.010119 2.071855 0.602332 14 1 0 -0.840476 2.061013 1.297713 15 1 0 0.107535 3.025946 0.105022 16 6 0 0.819448 1.024952 0.386292 17 16 0 -2.050568 -0.276952 -0.306358 18 8 0 -1.786351 -1.390875 -1.144927 19 8 0 -1.806962 1.123601 -0.464828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349248 0.000000 3 C 2.870275 2.517487 0.000000 4 C 2.439357 2.829001 1.467374 0.000000 5 C 1.454130 2.433010 2.462867 1.349859 0.000000 6 H 1.088120 2.135567 3.957088 3.396142 2.182940 7 H 2.132192 1.090562 3.489383 3.919348 3.437459 8 H 3.441274 3.918771 2.185967 1.089876 2.131871 9 H 2.182261 3.391820 3.463866 2.134610 1.089885 10 C 4.226458 3.779919 1.358528 2.450540 3.684874 11 H 4.874466 4.654929 2.141376 2.697990 4.041988 12 H 4.932150 4.232768 2.155940 3.452262 4.605248 13 C 3.678639 2.443374 2.476927 3.771700 4.212845 14 H 4.610198 3.457516 2.780203 4.224712 4.924340 15 H 4.042802 2.699721 3.472800 4.649835 4.866689 16 C 2.463026 1.466849 1.475731 2.513247 2.860979 17 S 4.912923 4.303923 2.863421 3.796417 4.692111 18 O 4.877605 4.622665 3.285359 3.677166 4.445480 19 O 4.738498 3.801409 3.082348 4.260298 4.933859 6 7 8 9 10 6 H 0.000000 7 H 2.495316 0.000000 8 H 4.306480 5.009001 0.000000 9 H 2.460469 4.305336 2.491295 0.000000 10 C 5.312434 4.653955 2.649515 4.582279 0.000000 11 H 5.932780 5.602755 2.437207 4.760744 1.081717 12 H 6.014848 4.937398 3.713820 5.561545 1.082506 13 C 4.576319 2.640049 4.648916 5.300936 2.923419 14 H 5.568015 3.719010 4.929704 6.008279 2.697767 15 H 4.763516 2.437494 5.598655 5.927715 3.997899 16 C 3.463906 2.184613 3.486866 3.949622 2.483825 17 S 5.878272 4.918511 4.119081 5.570739 2.456911 18 O 5.740674 5.337336 3.826608 5.119898 3.131016 19 O 5.648477 4.136561 4.869767 5.930120 2.982381 11 12 13 14 15 11 H 0.000000 12 H 1.802533 0.000000 13 C 4.004134 2.710927 0.000000 14 H 3.726243 2.102401 1.083127 0.000000 15 H 5.076311 3.735840 1.082335 1.803422 0.000000 16 C 3.478009 2.789218 1.353092 2.158577 2.142407 17 S 2.909676 2.594448 3.241303 3.082766 3.966835 18 O 3.269498 3.646393 4.265960 4.333209 4.965630 19 O 3.788096 2.814496 2.294921 2.217968 2.758431 16 17 18 19 16 C 0.000000 17 S 3.226718 0.000000 18 O 3.869243 1.419095 0.000000 19 O 2.762637 1.430387 2.604909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6122878 0.7921341 0.6769359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0776569867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727055014181E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.12D-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=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.46D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.79D-08 Max=8.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.61D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.39D-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 0.000155242 -0.000180114 -0.000209516 2 6 0.000625446 0.000092893 0.000205744 3 6 0.000496283 0.000265161 0.000469859 4 6 0.000065821 -0.000013647 -0.000051510 5 6 -0.000045090 -0.000189505 -0.000273819 6 1 -0.000006929 -0.000036738 -0.000045246 7 1 0.000069714 0.000003369 0.000015217 8 1 -0.000010205 -0.000002569 -0.000017990 9 1 -0.000027333 -0.000025729 -0.000048733 10 6 0.001639928 0.000512578 0.002145288 11 1 0.000170106 0.000064724 0.000249728 12 1 0.000084804 0.000028423 0.000045730 13 6 0.002149874 0.001221246 0.001773634 14 1 0.000110563 0.000069276 -0.000034266 15 1 0.000335035 0.000111061 0.000354392 16 6 0.000772733 0.000397853 0.000525351 17 16 -0.002520142 -0.000916879 -0.003377834 18 8 -0.000482333 -0.000936636 -0.000348554 19 8 -0.003583518 -0.000464768 -0.001377477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583518 RMS 0.000975307 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= -0.0002679893 Current lowest Hessian eigenvalue = 0.0000159948 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000557 at pt 67 Maximum DWI gradient std dev = 0.012378086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 1.32802 # 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 2.823745 0.155327 -0.754593 2 6 0 1.998253 1.185174 -0.476535 3 6 0 0.540791 -0.321593 0.920063 4 6 0 1.473444 -1.395909 0.557427 5 6 0 2.554750 -1.169542 -0.217488 6 1 0 3.701328 0.273977 -1.386947 7 1 0 2.175514 2.182360 -0.880958 8 1 0 1.253936 -2.388061 0.951576 9 1 0 3.254077 -1.965610 -0.472402 10 6 0 -0.569839 -0.599519 1.648145 11 1 0 -0.804907 -1.599167 1.987568 12 1 0 -1.191971 0.157069 2.108339 13 6 0 0.003757 2.078760 0.613294 14 1 0 -0.836029 2.064488 1.296836 15 1 0 0.131457 3.037518 0.127862 16 6 0 0.823983 1.028016 0.389700 17 16 0 -2.056483 -0.278977 -0.314244 18 8 0 -1.788633 -1.395302 -1.146633 19 8 0 -1.823773 1.121124 -0.471019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348829 0.000000 3 C 2.871203 2.518934 0.000000 4 C 2.439476 2.829575 1.468163 0.000000 5 C 1.454689 2.433410 2.463549 1.349429 0.000000 6 H 1.088164 2.135320 3.958029 3.395964 2.183122 7 H 2.131909 1.090577 3.490813 3.919932 3.437916 8 H 3.441531 3.919377 2.186289 1.089909 2.131576 9 H 2.182473 3.391836 3.464631 2.134422 1.089845 10 C 4.226033 3.780806 1.356777 2.449267 3.683554 11 H 4.874917 4.656401 2.140716 2.697685 4.041553 12 H 4.931770 4.232742 2.154897 3.452754 4.605137 13 C 3.677369 2.442179 2.478751 3.773119 4.212984 14 H 4.609469 3.457050 2.780463 4.225487 4.924380 15 H 4.041555 2.698407 3.475452 4.651961 4.867338 16 C 2.463745 1.467642 1.477473 2.515024 2.862428 17 S 4.919263 4.314042 2.875962 3.803647 4.697440 18 O 4.881821 4.631241 3.293979 3.680349 4.447388 19 O 4.755271 3.822566 3.099629 4.273734 4.948019 6 7 8 9 10 6 H 0.000000 7 H 2.495207 0.000000 8 H 4.306374 5.009614 0.000000 9 H 2.460117 4.305330 2.491333 0.000000 10 C 5.312028 4.655338 2.647687 4.580967 0.000000 11 H 5.933142 5.604579 2.436076 4.760366 1.081555 12 H 6.014571 4.937373 3.714600 5.561774 1.082244 13 C 4.574957 2.638191 4.650792 5.300966 2.927986 14 H 5.567425 3.718343 4.930756 6.008399 2.700224 15 H 4.761910 2.434581 5.601372 5.928099 4.003887 16 C 3.464702 2.184884 3.488573 3.950996 2.485013 17 S 5.882927 4.928402 4.124246 5.574207 2.482705 18 O 5.743162 5.346468 3.826915 5.119449 3.151114 19 O 5.664214 4.157953 4.879595 5.942431 3.003967 11 12 13 14 15 11 H 0.000000 12 H 1.802435 0.000000 13 C 4.008705 2.712530 0.000000 14 H 3.728331 2.103207 1.082901 0.000000 15 H 5.082729 3.737745 1.082206 1.802586 0.000000 16 C 3.479735 2.788609 1.351602 2.157038 2.141554 17 S 2.933885 2.608912 3.265552 3.094658 3.997708 18 O 3.291276 3.655230 4.287086 4.341445 4.996096 19 O 3.805617 2.825183 2.330807 2.234029 2.802525 16 17 18 19 16 C 0.000000 17 S 3.240502 0.000000 18 O 3.880535 1.418027 0.000000 19 O 2.785699 1.427941 2.605780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6035532 0.7881143 0.6743140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6665673723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.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) = -0.776553037059E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.55D-06 Max=6.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.15D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172040 -0.000187179 -0.000208445 2 6 0.000680519 0.000094644 0.000255697 3 6 0.000529391 0.000294614 0.000486763 4 6 0.000072063 0.000009821 -0.000043332 5 6 -0.000064008 -0.000199375 -0.000306752 6 1 -0.000005819 -0.000037184 -0.000045170 7 1 0.000077145 0.000004777 0.000024195 8 1 -0.000011514 0.000000216 -0.000016801 9 1 -0.000033103 -0.000028420 -0.000054707 10 6 0.001584448 0.000584940 0.002023626 11 1 0.000164518 0.000072348 0.000239804 12 1 0.000088466 0.000039947 0.000054032 13 6 0.002053021 0.001116457 0.001685343 14 1 0.000109928 0.000067558 -0.000012659 15 1 0.000311550 0.000096946 0.000330775 16 6 0.000813348 0.000400305 0.000547930 17 16 -0.002518595 -0.000947255 -0.003318168 18 8 -0.000487868 -0.000941259 -0.000370263 19 8 -0.003535530 -0.000441902 -0.001271866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535530 RMS 0.000954592 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 = 0.000000363 at pt 33 Maximum DWI gradient std dev = 0.010500991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 1.59365 # 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 2.824879 0.154274 -0.755952 2 6 0 2.003001 1.185738 -0.474852 3 6 0 0.543903 -0.319808 0.923523 4 6 0 1.474114 -1.395855 0.557041 5 6 0 2.554148 -1.171001 -0.219463 6 1 0 3.701164 0.271107 -1.390508 7 1 0 2.181723 2.182892 -0.878737 8 1 0 1.253021 -2.388012 0.950369 9 1 0 3.251407 -1.968029 -0.476865 10 6 0 -0.559330 -0.595563 1.660840 11 1 0 -0.793305 -1.593747 2.004815 12 1 0 -1.186784 0.161835 2.111815 13 6 0 0.017254 2.085285 0.624000 14 1 0 -0.830687 2.068151 1.297025 15 1 0 0.154437 3.048241 0.149868 16 6 0 0.829012 1.031068 0.393339 17 16 0 -2.062566 -0.281181 -0.322183 18 8 0 -1.791003 -1.399850 -1.148500 19 8 0 -1.840823 1.118753 -0.476900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348488 0.000000 3 C 2.871975 2.520136 0.000000 4 C 2.439553 2.830044 1.468836 0.000000 5 C 1.455154 2.433764 2.464149 1.349070 0.000000 6 H 1.088203 2.135119 3.958815 3.395801 2.183270 7 H 2.131670 1.090587 3.492005 3.920409 3.438305 8 H 3.441728 3.919875 2.186559 1.089938 2.131327 9 H 2.182655 3.391868 3.465299 2.134272 1.089807 10 C 4.225638 3.781502 1.355287 2.448211 3.682447 11 H 4.875312 4.657640 2.140149 2.697480 4.041233 12 H 4.931287 4.232488 2.153903 3.453129 4.604984 13 C 3.676388 2.441280 2.480230 3.774290 4.213153 14 H 4.608775 3.456586 2.780530 4.225994 4.924322 15 H 4.040645 2.697476 3.477639 4.653743 4.867958 16 C 2.464371 1.468308 1.478935 2.516528 2.863692 17 S 4.925941 4.324812 2.889110 3.810990 4.702806 18 O 4.886283 4.640424 3.303265 3.683732 4.449250 19 O 4.772511 3.844408 3.117300 4.287318 4.962360 6 7 8 9 10 6 H 0.000000 7 H 2.495102 0.000000 8 H 4.306278 5.010118 0.000000 9 H 2.459828 4.305330 2.491372 0.000000 10 C 5.311652 4.656462 2.646179 4.579865 0.000000 11 H 5.933477 5.606127 2.435193 4.760097 1.081404 12 H 6.014170 4.937096 3.715283 5.561936 1.082002 13 C 4.573912 2.636792 4.652314 5.301038 2.931626 14 H 5.566855 3.717757 4.931471 6.008405 2.702104 15 H 4.760725 2.432436 5.603618 5.928488 4.008716 16 C 3.465387 2.185109 3.490012 3.952194 2.485957 17 S 5.887863 4.939170 4.129316 5.577427 2.508174 18 O 5.745830 5.356432 3.827245 5.118577 3.171165 19 O 5.680387 4.180280 4.889414 5.954748 3.025068 11 12 13 14 15 11 H 0.000000 12 H 1.802316 0.000000 13 C 4.012347 2.713478 0.000000 14 H 3.729860 2.103504 1.082710 0.000000 15 H 5.087936 3.738910 1.082083 1.801948 0.000000 16 C 3.481152 2.787859 1.350381 2.155641 2.140868 17 S 2.957832 2.624425 3.289540 3.107848 4.027777 18 O 3.313064 3.665187 4.307867 4.350842 5.025535 19 O 3.822808 2.836355 2.366140 2.251342 2.845492 16 17 18 19 16 C 0.000000 17 S 3.255026 0.000000 18 O 3.892443 1.417027 0.000000 19 O 2.809452 1.425806 2.607084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5950412 0.7840147 0.6716215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2551025677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -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) = -0.824107807045E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.88D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.40D-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=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185126 -0.000188245 -0.000199031 2 6 0.000717887 0.000096220 0.000297096 3 6 0.000550505 0.000314840 0.000491031 4 6 0.000073958 0.000030023 -0.000034064 5 6 -0.000082716 -0.000203283 -0.000331344 6 1 -0.000004187 -0.000036589 -0.000043202 7 1 0.000082872 0.000006050 0.000032376 8 1 -0.000012430 0.000002685 -0.000015211 9 1 -0.000038212 -0.000029972 -0.000059194 10 6 0.001486497 0.000632720 0.001855819 11 1 0.000153234 0.000076643 0.000222236 12 1 0.000089590 0.000048663 0.000058966 13 6 0.001912753 0.000999210 0.001556100 14 1 0.000107707 0.000064281 0.000005096 15 1 0.000281405 0.000082973 0.000298064 16 6 0.000835684 0.000391680 0.000555193 17 16 -0.002453385 -0.000957228 -0.003158708 18 8 -0.000479858 -0.000909479 -0.000385949 19 8 -0.003406430 -0.000421192 -0.001145274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406430 RMS 0.000911297 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 = 0.000000226 at pt 33 Maximum DWI gradient std dev = 0.009131649 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 1.85928 # 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 2.826184 0.153116 -0.757308 2 6 0 2.008208 1.186378 -0.472782 3 6 0 0.547400 -0.317752 0.927138 4 6 0 1.474790 -1.395666 0.556719 5 6 0 2.553410 -1.172536 -0.221725 6 1 0 3.701146 0.268119 -1.394080 7 1 0 2.188724 2.183578 -0.875766 8 1 0 1.251989 -2.387798 0.949215 9 1 0 3.248230 -1.970731 -0.481942 10 6 0 -0.549029 -0.591097 1.673109 11 1 0 -0.781963 -1.587778 2.021669 12 1 0 -1.180946 0.167177 2.115779 13 6 0 0.030420 2.091472 0.634399 14 1 0 -0.824548 2.071959 1.298151 15 1 0 0.176386 3.058135 0.170816 16 6 0 0.834529 1.034138 0.397206 17 16 0 -2.068811 -0.283569 -0.330114 18 8 0 -1.793455 -1.404450 -1.150554 19 8 0 -1.858121 1.116414 -0.482482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348210 0.000000 3 C 2.872618 2.521138 0.000000 4 C 2.439602 2.830434 1.469409 0.000000 5 C 1.455543 2.434080 2.464674 1.348771 0.000000 6 H 1.088238 2.134955 3.959471 3.395653 2.183392 7 H 2.131470 1.090592 3.493001 3.920804 3.438643 8 H 3.441882 3.920290 2.186784 1.089963 2.131117 9 H 2.182813 3.391913 3.465880 2.134151 1.089772 10 C 4.225263 3.782026 1.354012 2.447346 3.681521 11 H 4.875669 4.658677 2.139666 2.697391 4.041034 12 H 4.930712 4.232035 2.152952 3.453416 4.604799 13 C 3.675646 2.440633 2.481395 3.775231 4.213332 14 H 4.608114 3.456148 2.780397 4.226240 4.924162 15 H 4.040047 2.696899 3.479408 4.655225 4.868563 16 C 2.464913 1.468869 1.480161 2.517803 2.864793 17 S 4.932968 4.336264 2.902828 3.818422 4.708178 18 O 4.890983 4.650204 3.313203 3.687314 4.451038 19 O 4.790218 3.866974 3.135346 4.301021 4.976835 6 7 8 9 10 6 H 0.000000 7 H 2.495006 0.000000 8 H 4.306193 5.010540 0.000000 9 H 2.459589 4.305337 2.491411 0.000000 10 C 5.311299 4.657347 2.644962 4.578952 0.000000 11 H 5.933799 5.607427 2.434575 4.759955 1.081261 12 H 6.013662 4.936588 3.715904 5.562050 1.081783 13 C 4.573136 2.635785 4.653515 5.301132 2.934426 14 H 5.566314 3.717282 4.931855 6.008293 2.703400 15 H 4.759939 2.430985 5.605445 5.928895 4.012481 16 C 3.465975 2.185295 3.491223 3.953238 2.486675 17 S 5.893115 4.950875 4.134269 5.580366 2.533222 18 O 5.748690 5.367234 3.827627 5.117255 3.191114 19 O 5.697023 4.203626 4.899188 5.967016 3.045634 11 12 13 14 15 11 H 0.000000 12 H 1.802196 0.000000 13 C 4.015141 2.713818 0.000000 14 H 3.730813 2.103267 1.082552 0.000000 15 H 5.092012 3.739367 1.081967 1.801470 0.000000 16 C 3.482294 2.786980 1.349372 2.154370 2.140319 17 S 2.981244 2.640808 3.313288 3.122171 4.056948 18 O 3.334624 3.676154 4.328284 4.361233 5.053806 19 O 3.839471 2.847908 2.400989 2.269801 2.887265 16 17 18 19 16 C 0.000000 17 S 3.270281 0.000000 18 O 3.904942 1.416092 0.000000 19 O 2.833900 1.423924 2.608688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5867804 0.7798443 0.6688593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8442584918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868879145196E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-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=4.98D-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=6.91D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.20D-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 0.000194849 -0.000184184 -0.000183198 2 6 0.000740233 0.000097066 0.000329037 3 6 0.000559483 0.000326206 0.000484890 4 6 0.000072423 0.000046069 -0.000025748 5 6 -0.000099775 -0.000202438 -0.000346914 6 1 -0.000002224 -0.000035252 -0.000039885 7 1 0.000086947 0.000006990 0.000039337 8 1 -0.000013069 0.000004731 -0.000013578 9 1 -0.000042458 -0.000030440 -0.000062085 10 6 0.001365718 0.000656786 0.001666946 11 1 0.000138604 0.000077837 0.000200324 12 1 0.000088466 0.000054660 0.000061088 13 6 0.001754137 0.000884016 0.001405257 14 1 0.000103958 0.000060293 0.000018338 15 1 0.000249397 0.000070567 0.000261411 16 6 0.000841488 0.000376647 0.000550102 17 16 -0.002347795 -0.000952274 -0.002933587 18 8 -0.000461917 -0.000852059 -0.000397766 19 8 -0.003228463 -0.000405220 -0.001013971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228463 RMS 0.000854842 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.008068988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 2.12491 # 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 2.827673 0.151868 -0.758634 2 6 0 2.013893 1.187098 -0.470323 3 6 0 0.551257 -0.315439 0.930909 4 6 0 1.475464 -1.395353 0.556449 5 6 0 2.552522 -1.174145 -0.224268 6 1 0 3.701317 0.265024 -1.397599 7 1 0 2.196557 2.184426 -0.872027 8 1 0 1.250830 -2.387429 0.948101 9 1 0 3.244532 -1.973704 -0.487628 10 6 0 -0.538958 -0.586173 1.684910 11 1 0 -0.771019 -1.581340 2.037932 12 1 0 -1.174543 0.173061 2.120143 13 6 0 0.043298 2.097372 0.644433 14 1 0 -0.817708 2.075906 1.300059 15 1 0 0.197297 3.067261 0.190548 16 6 0 0.840523 1.037248 0.401293 17 16 0 -2.075214 -0.286149 -0.337968 18 8 0 -1.795976 -1.409038 -1.152823 19 8 0 -1.875672 1.114044 -0.487777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347984 0.000000 3 C 2.873151 2.521978 0.000000 4 C 2.439633 2.830764 1.469896 0.000000 5 C 1.455873 2.434365 2.465130 1.348520 0.000000 6 H 1.088271 2.134820 3.960020 3.395523 2.183493 7 H 2.131304 1.090594 3.493840 3.921140 3.438939 8 H 3.442007 3.920643 2.186971 1.089984 2.130941 9 H 2.182950 3.391967 3.466384 2.134054 1.089739 10 C 4.224904 3.782402 1.352916 2.446649 3.680749 11 H 4.875999 4.659541 2.139256 2.697418 4.040950 12 H 4.930065 4.231420 2.152045 3.453635 4.604589 13 C 3.675095 2.440190 2.482287 3.775973 4.213510 14 H 4.607487 3.455748 2.780084 4.226255 4.923906 15 H 4.039720 2.696625 3.480816 4.656450 4.869156 16 C 2.465379 1.469343 1.481192 2.518883 2.865750 17 S 4.940356 4.348422 2.917064 3.825915 4.713534 18 O 4.895911 4.660561 3.323764 3.691086 4.452732 19 O 4.808389 3.890291 3.153741 4.314811 4.991407 6 7 8 9 10 6 H 0.000000 7 H 2.494921 0.000000 8 H 4.306123 5.010901 0.000000 9 H 2.459391 4.305353 2.491452 0.000000 10 C 5.310962 4.658024 2.644003 4.578204 0.000000 11 H 5.934114 5.608508 2.434211 4.759942 1.081126 12 H 6.013067 4.935888 3.716480 5.562130 1.081588 13 C 4.572580 2.635100 4.654438 5.301238 2.936499 14 H 5.565809 3.716925 4.931945 6.008074 2.704159 15 H 4.759506 2.430125 5.606912 5.929325 4.015316 16 C 3.466480 2.185450 3.492244 3.954146 2.487194 17 S 5.898721 4.963566 4.139073 5.583004 2.557759 18 O 5.751750 5.378862 3.828075 5.115471 3.210908 19 O 5.714142 4.228052 4.908878 5.979187 3.065634 11 12 13 14 15 11 H 0.000000 12 H 1.802085 0.000000 13 C 4.017197 2.713638 0.000000 14 H 3.731230 2.102543 1.082422 0.000000 15 H 5.095091 3.739208 1.081855 1.801120 0.000000 16 C 3.483196 2.785993 1.348535 2.153211 2.139885 17 S 3.003889 2.657892 3.336822 3.137476 4.085216 18 O 3.355763 3.688024 4.348330 4.372468 5.080850 19 O 3.855458 2.859769 2.435423 2.289285 2.927863 16 17 18 19 16 C 0.000000 17 S 3.286246 0.000000 18 O 3.918000 1.415218 0.000000 19 O 2.859032 1.422251 2.610475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5787930 0.7756126 0.6660272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4348015192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000503 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) = -0.910444026971E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.44D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.71D-08 Max=5.27D-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=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201827 -0.000176145 -0.000162594 2 6 0.000749839 0.000096693 0.000351551 3 6 0.000556834 0.000329689 0.000469606 4 6 0.000067975 0.000057981 -0.000019871 5 6 -0.000113830 -0.000197703 -0.000353329 6 1 -0.000000079 -0.000033410 -0.000035677 7 1 0.000089452 0.000007467 0.000044861 8 1 -0.000013583 0.000006336 -0.000012179 9 1 -0.000045690 -0.000029920 -0.000063323 10 6 0.001235675 0.000660105 0.001473979 11 1 0.000122542 0.000076450 0.000176657 12 1 0.000085566 0.000058148 0.000061054 13 6 0.001592948 0.000778856 0.001246686 14 1 0.000099030 0.000056249 0.000027111 15 1 0.000218606 0.000060196 0.000224562 16 6 0.000832871 0.000358071 0.000534908 17 16 -0.002218718 -0.000936692 -0.002669863 18 8 -0.000437050 -0.000778590 -0.000406797 19 8 -0.003024215 -0.000393779 -0.000887343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024215 RMS 0.000791852 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 = 0.000000063 at pt 33 Maximum DWI gradient std dev = 0.007222519 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 2.39054 # 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 2.829362 0.150546 -0.759896 2 6 0 2.020072 1.187901 -0.467480 3 6 0 0.555441 -0.312885 0.934819 4 6 0 1.476118 -1.394928 0.556212 5 6 0 2.551479 -1.175825 -0.227070 6 1 0 3.701718 0.261833 -1.400995 7 1 0 2.205247 2.185434 -0.867518 8 1 0 1.249524 -2.386918 0.947001 9 1 0 3.240322 -1.976930 -0.493890 10 6 0 -0.529136 -0.580849 1.696210 11 1 0 -0.760570 -1.574518 2.053451 12 1 0 -1.167656 0.179436 2.124833 13 6 0 0.055938 2.103047 0.654052 14 1 0 -0.810259 2.080011 1.302576 15 1 0 0.217235 3.075707 0.208969 16 6 0 0.846973 1.040414 0.405580 17 16 0 -2.081769 -0.288929 -0.345678 18 8 0 -1.798554 -1.413555 -1.155337 19 8 0 -1.893476 1.111590 -0.492800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347799 0.000000 3 C 2.873594 2.522686 0.000000 4 C 2.439651 2.831048 1.470308 0.000000 5 C 1.456154 2.434623 2.465526 1.348309 0.000000 6 H 1.088300 2.134710 3.960478 3.395410 2.183578 7 H 2.131167 1.090593 3.494549 3.921431 3.439202 8 H 3.442109 3.920948 2.187125 1.090003 2.130793 9 H 2.183071 3.392029 3.466819 2.133976 1.089709 10 C 4.224560 3.782657 1.351972 2.446092 3.680107 11 H 4.876308 4.660260 2.138912 2.697546 4.040965 12 H 4.929366 4.230685 2.151181 3.453800 4.604361 13 C 3.674696 2.439907 2.482954 3.776548 4.213680 14 H 4.606893 3.455391 2.779628 4.226083 4.923572 15 H 4.039613 2.696593 3.481924 4.657461 4.869738 16 C 2.465779 1.469744 1.482060 2.519803 2.866584 17 S 4.948123 4.361303 2.931745 3.833432 4.718860 18 O 4.901060 4.671469 3.334894 3.695027 4.454322 19 O 4.827022 3.914373 3.172447 4.328651 5.006047 6 7 8 9 10 6 H 0.000000 7 H 2.494848 0.000000 8 H 4.306069 5.011216 0.000000 9 H 2.459224 4.305374 2.491492 0.000000 10 C 5.310642 4.658527 2.643261 4.577596 0.000000 11 H 5.934425 5.609400 2.434071 4.760044 1.081000 12 H 6.012408 4.935044 3.717018 5.562184 1.081416 13 C 4.572199 2.634671 4.655132 5.301347 2.937976 14 H 5.565339 3.716678 4.931794 6.007766 2.704469 15 H 4.759358 2.429732 5.608082 5.929772 4.017382 16 C 3.466911 2.185579 3.493106 3.954937 2.487548 17 S 5.904723 4.977278 4.143681 5.585335 2.581704 18 O 5.755020 5.391287 3.828582 5.113234 3.230502 19 O 5.731762 4.253596 4.918438 5.991230 3.085051 11 12 13 14 15 11 H 0.000000 12 H 1.801991 0.000000 13 C 4.018643 2.713053 0.000000 14 H 3.731202 2.101434 1.082317 0.000000 15 H 5.097334 3.738562 1.081750 1.800870 0.000000 16 C 3.483898 2.784931 1.347836 2.152157 2.139543 17 S 3.025579 2.675518 3.360179 3.153626 4.112642 18 O 3.376336 3.700699 4.368011 4.384412 5.106683 19 O 3.870665 2.871886 2.469508 2.309669 2.967378 16 17 18 19 16 C 0.000000 17 S 3.302888 0.000000 18 O 3.931569 1.414406 0.000000 19 O 2.884824 1.420758 2.612341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5710977 0.7713294 0.6631255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0273494486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000504 0.000236 0.000377 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948659529251E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-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=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206835 -0.000165287 -0.000138580 2 6 0.000748730 0.000094804 0.000365113 3 6 0.000543636 0.000326594 0.000446217 4 6 0.000060874 0.000066189 -0.000017376 5 6 -0.000123873 -0.000189775 -0.000350990 6 1 0.000002159 -0.000031257 -0.000030928 7 1 0.000090500 0.000007415 0.000048882 8 1 -0.000014099 0.000007531 -0.000011214 9 1 -0.000047823 -0.000028560 -0.000062940 10 6 0.001105497 0.000646860 0.001287818 11 1 0.000106457 0.000073144 0.000153110 12 1 0.000081416 0.000059494 0.000059464 13 6 0.001438603 0.000687078 0.001090178 14 1 0.000093354 0.000052526 0.000031967 15 1 0.000190722 0.000051779 0.000189965 16 6 0.000812210 0.000337731 0.000511527 17 16 -0.002077935 -0.000913644 -0.002388914 18 8 -0.000407846 -0.000696977 -0.000413212 19 8 -0.002809417 -0.000385645 -0.000770086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809417 RMS 0.000726919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 25 Maximum DWI gradient std dev = 0.006556716 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 2.65617 # 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 2.831271 0.149165 -0.761058 2 6 0 2.026749 1.188784 -0.464261 3 6 0 0.559907 -0.310107 0.938831 4 6 0 1.476733 -1.394400 0.555977 5 6 0 2.550289 -1.177566 -0.230099 6 1 0 3.702398 0.258561 -1.404197 7 1 0 2.214800 2.186591 -0.862258 8 1 0 1.248037 -2.386280 0.945866 9 1 0 3.235629 -1.980379 -0.500666 10 6 0 -0.519580 -0.575187 1.706986 11 1 0 -0.750681 -1.567399 2.068115 12 1 0 -1.160358 0.186243 2.129790 13 6 0 0.068389 2.108559 0.663213 14 1 0 -0.802286 2.084310 1.305527 15 1 0 0.236316 3.083574 0.226045 16 6 0 0.853847 1.043647 0.410034 17 16 0 -2.088472 -0.291916 -0.353177 18 8 0 -1.801174 -1.417946 -1.158121 19 8 0 -1.911527 1.109011 -0.497560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347647 0.000000 3 C 2.873961 2.523284 0.000000 4 C 2.439661 2.831296 1.470659 0.000000 5 C 1.456394 2.434859 2.465867 1.348130 0.000000 6 H 1.088327 2.134619 3.960860 3.395312 2.183649 7 H 2.131052 1.090589 3.495153 3.921687 3.439437 8 H 3.442195 3.921216 2.187251 1.090020 2.130668 9 H 2.183178 3.392095 3.467196 2.133912 1.089682 10 C 4.224231 3.782815 1.351156 2.445649 3.679572 11 H 4.876597 4.660856 2.138623 2.697752 4.041059 12 H 4.928639 4.229874 2.150362 3.453920 4.604123 13 C 3.674411 2.439745 2.483445 3.776990 4.213840 14 H 4.606332 3.455076 2.779076 4.225775 4.923183 15 H 4.039669 2.696739 3.482792 4.658298 4.870303 16 C 2.466123 1.470087 1.482794 2.520587 2.867311 17 S 4.956289 4.374912 2.946783 3.840927 4.724154 18 O 4.906429 4.682891 3.346524 3.699102 4.455809 19 O 4.846119 3.939224 3.191411 4.342500 5.020734 6 7 8 9 10 6 H 0.000000 7 H 2.494784 0.000000 8 H 4.306027 5.011496 0.000000 9 H 2.459084 4.305401 2.491532 0.000000 10 C 5.310338 4.658891 2.642694 4.577104 0.000000 11 H 5.934728 5.610134 2.434108 4.760237 1.080882 12 H 6.011713 4.934109 3.717515 5.562216 1.081265 13 C 4.571947 2.634432 4.655646 5.301456 2.938990 14 H 5.564902 3.716525 4.931466 6.007394 2.704443 15 H 4.759424 2.429688 5.609013 5.930228 4.018842 16 C 3.467281 2.185690 3.493838 3.955628 2.487772 17 S 5.911163 4.992025 4.148031 5.587371 2.604984 18 O 5.758518 5.404467 3.829114 5.110573 3.249857 19 O 5.749906 4.280276 4.927817 6.003128 3.103878 11 12 13 14 15 11 H 0.000000 12 H 1.801915 0.000000 13 C 4.019613 2.712189 0.000000 14 H 3.730842 2.100068 1.082233 0.000000 15 H 5.098914 3.737575 1.081651 1.800695 0.000000 16 C 3.484437 2.783833 1.347249 2.151200 2.139275 17 S 3.046177 2.693540 3.383398 3.170493 4.139332 18 O 3.396243 3.714085 4.387341 4.396946 5.131370 19 O 3.885024 2.884219 2.503309 2.330825 3.005949 16 17 18 19 16 C 0.000000 17 S 3.320160 0.000000 18 O 3.945591 1.413654 0.000000 19 O 2.911235 1.419420 2.614198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5637112 0.7670048 0.6601542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6224432698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000504 0.000239 0.000366 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) = -0.983564414497E-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-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=7.29D-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 0.000210661 -0.000152687 -0.000112298 2 6 0.000738729 0.000091365 0.000370466 3 6 0.000521492 0.000318287 0.000415965 4 6 0.000051340 0.000071237 -0.000018640 5 6 -0.000129359 -0.000179290 -0.000340828 6 1 0.000004452 -0.000028942 -0.000025890 7 1 0.000090237 0.000006844 0.000051440 8 1 -0.000014715 0.000008373 -0.000010795 9 1 -0.000048831 -0.000026534 -0.000061074 10 6 0.000981043 0.000621674 0.001114872 11 1 0.000091266 0.000068609 0.000130917 12 1 0.000076469 0.000059155 0.000056827 13 6 0.001296082 0.000609051 0.000942354 14 1 0.000087334 0.000049260 0.000033732 15 1 0.000166429 0.000044997 0.000158994 16 6 0.000782035 0.000316688 0.000481684 17 16 -0.001933391 -0.000885237 -0.002107086 18 8 -0.000376469 -0.000613499 -0.000416741 19 8 -0.002594803 -0.000379352 -0.000663898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594803 RMS 0.000663127 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 = 0.000000011 at pt 72 Maximum DWI gradient std dev = 0.006061343 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 2.92180 # 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 2.833426 0.147739 -0.762077 2 6 0 2.033920 1.189740 -0.460683 3 6 0 0.564602 -0.307124 0.942896 4 6 0 1.477279 -1.393780 0.555706 5 6 0 2.548967 -1.179355 -0.233312 6 1 0 3.703412 0.255223 -1.407122 7 1 0 2.225207 2.187878 -0.856286 8 1 0 1.246324 -2.385532 0.944630 9 1 0 3.230502 -1.984018 -0.507865 10 6 0 -0.510303 -0.569241 1.717222 11 1 0 -0.741388 -1.560055 2.081854 12 1 0 -1.152717 0.193420 2.134960 13 6 0 0.080698 2.113966 0.671884 14 1 0 -0.793861 2.088843 1.308750 15 1 0 0.254680 3.090964 0.241797 16 6 0 0.861109 1.046953 0.414614 17 16 0 -2.095316 -0.295118 -0.360407 18 8 0 -1.803823 -1.422168 -1.161194 19 8 0 -1.929821 1.106272 -0.502061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347522 0.000000 3 C 2.874264 2.523792 0.000000 4 C 2.439665 2.831513 1.470957 0.000000 5 C 1.456601 2.435073 2.466162 1.347977 0.000000 6 H 1.088353 2.134543 3.961180 3.395228 2.183709 7 H 2.130957 1.090584 3.495669 3.921912 3.439648 8 H 3.442267 3.921451 2.187356 1.090034 2.130561 9 H 2.183272 3.392163 3.467521 2.133859 1.089657 10 C 4.223921 3.782903 1.350447 2.445294 3.679124 11 H 4.876864 4.661352 2.138381 2.698010 4.041208 12 H 4.927905 4.229027 2.149592 3.454001 4.603877 13 C 3.674208 2.439667 2.483804 3.777329 4.213987 14 H 4.605804 3.454798 2.778476 4.225377 4.922761 15 H 4.039835 2.697003 3.483474 4.658992 4.870842 16 C 2.466420 1.470381 1.483416 2.521260 2.867947 17 S 4.964873 4.389242 2.962078 3.848344 4.729418 18 O 4.912024 4.694789 3.358565 3.703267 4.457208 19 O 4.865688 3.964835 3.210566 4.356313 5.035460 6 7 8 9 10 6 H 0.000000 7 H 2.494728 0.000000 8 H 4.305997 5.011745 0.000000 9 H 2.458964 4.305430 2.491570 0.000000 10 C 5.310053 4.659149 2.642262 4.576705 0.000000 11 H 5.935018 5.610736 2.434274 4.760494 1.080773 12 H 6.011003 4.933132 3.717966 5.562227 1.081135 13 C 4.571788 2.634328 4.656023 5.301560 2.939662 14 H 5.564494 3.716445 4.931021 6.006978 2.704194 15 H 4.759634 2.429882 5.609754 5.930678 4.019848 16 C 3.467600 2.185786 3.494462 3.956233 2.487899 17 S 5.918085 5.007803 4.152049 5.589138 2.627537 18 O 5.762270 5.418347 3.829617 5.107538 3.268938 19 O 5.768599 4.308086 4.936953 6.014886 3.122113 11 12 13 14 15 11 H 0.000000 12 H 1.801856 0.000000 13 C 4.020233 2.711162 0.000000 14 H 3.730268 2.098578 1.082166 0.000000 15 H 5.099994 3.736388 1.081559 1.800576 0.000000 16 C 3.484850 2.782733 1.346753 2.150335 2.139065 17 S 3.065587 2.711829 3.406516 3.187968 4.165415 18 O 3.415427 3.728095 4.406340 4.409971 5.155014 19 O 3.898498 2.896734 2.536884 2.352634 3.043743 16 17 18 19 16 C 0.000000 17 S 3.338002 0.000000 18 O 3.959999 1.412964 0.000000 19 O 2.938214 1.418221 2.615977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5566498 0.7626487 0.6571140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2205942150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000504 0.000243 0.000352 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) = -0.101530907065E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-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=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-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 0.000213971 -0.000139249 -0.000084724 2 6 0.000721502 0.000086545 0.000368540 3 6 0.000492363 0.000306077 0.000380414 4 6 0.000039684 0.000073677 -0.000023504 5 6 -0.000130199 -0.000166891 -0.000324179 6 1 0.000006781 -0.000026585 -0.000020752 7 1 0.000088826 0.000005821 0.000052644 8 1 -0.000015490 0.000008928 -0.000010954 9 1 -0.000048763 -0.000024043 -0.000057976 10 6 0.000865698 0.000588937 0.000958336 11 1 0.000077487 0.000063463 0.000110775 12 1 0.000071150 0.000057595 0.000053525 13 6 0.001167423 0.000543390 0.000807276 14 1 0.000081290 0.000046427 0.000033290 15 1 0.000145748 0.000039480 0.000132211 16 6 0.000744830 0.000295634 0.000447071 17 16 -0.001790217 -0.000852872 -0.001836359 18 8 -0.000344691 -0.000532674 -0.000416899 19 8 -0.002387394 -0.000373661 -0.000568733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387394 RMS 0.000602436 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 = 0.000000028 at pt 69 Maximum DWI gradient std dev = 0.005735130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18743 # 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 2.835856 0.146282 -0.762905 2 6 0 2.041574 1.190759 -0.456774 3 6 0 0.569468 -0.303956 0.946951 4 6 0 1.477724 -1.393078 0.555354 5 6 0 2.547539 -1.181177 -0.236659 6 1 0 3.704820 0.251836 -1.409684 7 1 0 2.236439 2.189270 -0.849663 8 1 0 1.244329 -2.384691 0.943213 9 1 0 3.225009 -1.987807 -0.515376 10 6 0 -0.501315 -0.563060 1.726908 11 1 0 -0.732703 -1.552548 2.094636 12 1 0 -1.144789 0.200916 2.140297 13 6 0 0.092912 2.119319 0.680050 14 1 0 -0.785046 2.093645 1.312109 15 1 0 0.272477 3.097973 0.256282 16 6 0 0.868716 1.050333 0.419270 17 16 0 -2.102291 -0.298537 -0.367317 18 8 0 -1.806491 -1.426187 -1.164563 19 8 0 -1.948351 1.103350 -0.506301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347417 0.000000 3 C 2.874515 2.524225 0.000000 4 C 2.439664 2.831703 1.471212 0.000000 5 C 1.456780 2.435268 2.466417 1.347846 0.000000 6 H 1.088376 2.134479 3.961448 3.395155 2.183761 7 H 2.130875 1.090578 3.496111 3.922109 3.439836 8 H 3.442328 3.921658 2.187444 1.090048 2.130469 9 H 2.183357 3.392232 3.467803 2.133816 1.089634 10 C 4.223629 3.782939 1.349831 2.445008 3.678746 11 H 4.877108 4.661763 2.138180 2.698297 4.041391 12 H 4.927180 4.228177 2.148871 3.454046 4.603627 13 C 3.674063 2.439646 2.484069 3.777590 4.214121 14 H 4.605306 3.454552 2.777866 4.224931 4.922323 15 H 4.040066 2.697335 3.484013 4.659571 4.871346 16 C 2.466676 1.470636 1.483945 2.521838 2.868505 17 S 4.973897 4.404273 2.977520 3.855626 4.734664 18 O 4.917863 4.707120 3.370916 3.707463 4.458544 19 O 4.885741 3.991189 3.229839 4.370041 5.050227 6 7 8 9 10 6 H 0.000000 7 H 2.494677 0.000000 8 H 4.305974 5.011967 0.000000 9 H 2.458864 4.305461 2.491604 0.000000 10 C 5.309787 4.659328 2.641930 4.576378 0.000000 11 H 5.935291 5.611231 2.434522 4.760788 1.080672 12 H 6.010297 4.932152 3.718368 5.562216 1.081022 13 C 4.571691 2.634317 4.656299 5.301656 2.940097 14 H 5.564110 3.716420 4.930512 6.006538 2.703820 15 H 4.759928 2.430227 5.610345 5.931110 4.020529 16 C 3.467875 2.185873 3.494995 3.956763 2.487958 17 S 5.925536 5.024582 4.155646 5.590678 2.649316 18 O 5.766316 5.432861 3.830007 5.104199 3.287717 19 O 5.787877 4.337002 4.945779 6.026524 3.139754 11 12 13 14 15 11 H 0.000000 12 H 1.801814 0.000000 13 C 4.020609 2.710073 0.000000 14 H 3.729586 2.097077 1.082113 0.000000 15 H 5.100713 3.735116 1.081474 1.800500 0.000000 16 C 3.485165 2.781662 1.346332 2.149556 2.138901 17 S 3.083752 2.730273 3.429566 3.205955 4.191024 18 O 3.433856 3.742648 4.425036 4.423401 5.177734 19 O 3.911070 2.909395 2.570287 2.374990 3.080929 16 17 18 19 16 C 0.000000 17 S 3.356345 0.000000 18 O 3.974721 1.412336 0.000000 19 O 2.965697 1.417146 2.617631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5499296 0.7582708 0.6540061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8223162769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104410644651E-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.91D-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 0.000217178 -0.000125727 -0.000056784 2 6 0.000698574 0.000080681 0.000360506 3 6 0.000458307 0.000291162 0.000341342 4 6 0.000026435 0.000074019 -0.000031363 5 6 -0.000126771 -0.000153224 -0.000302664 6 1 0.000009139 -0.000024277 -0.000015648 7 1 0.000086455 0.000004452 0.000052678 8 1 -0.000016420 0.000009270 -0.000011639 9 1 -0.000047717 -0.000021284 -0.000053948 10 6 0.000761116 0.000552313 0.000819209 11 1 0.000065322 0.000058192 0.000092971 12 1 0.000065783 0.000055225 0.000049841 13 6 0.001052779 0.000488006 0.000686927 14 1 0.000075424 0.000043912 0.000031423 15 1 0.000128347 0.000034904 0.000109621 16 6 0.000702942 0.000275005 0.000409324 17 16 -0.001651610 -0.000817457 -0.001584798 18 8 -0.000313851 -0.000457521 -0.000413282 19 8 -0.002191432 -0.000367652 -0.000483717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191432 RMS 0.000545974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005569460 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.45306 # 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 2.838594 0.144808 -0.763495 2 6 0 2.049693 1.191830 -0.452566 3 6 0 0.574444 -0.300623 0.950929 4 6 0 1.478034 -1.392306 0.554871 5 6 0 2.546036 -1.183015 -0.240084 6 1 0 3.706688 0.248419 -1.411790 7 1 0 2.248455 2.190739 -0.842462 8 1 0 1.241991 -2.383777 0.941522 9 1 0 3.219226 -1.991708 -0.523081 10 6 0 -0.492621 -0.556681 1.736040 11 1 0 -0.724625 -1.544919 2.106455 12 1 0 -1.136624 0.208690 2.145757 13 6 0 0.105068 2.124658 0.687704 14 1 0 -0.775889 2.098740 1.315493 15 1 0 0.289844 3.104685 0.269586 16 6 0 0.876623 1.053782 0.423947 17 16 0 -2.109385 -0.302172 -0.373873 18 8 0 -1.809169 -1.429983 -1.168230 19 8 0 -1.967110 1.100231 -0.510268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347329 0.000000 3 C 2.874723 2.524594 0.000000 4 C 2.439658 2.831869 1.471431 0.000000 5 C 1.456936 2.435445 2.466638 1.347733 0.000000 6 H 1.088398 2.134425 3.961672 3.395090 2.183807 7 H 2.130805 1.090570 3.496491 3.922282 3.440004 8 H 3.442378 3.921840 2.187519 1.090060 2.130389 9 H 2.183433 3.392299 3.468046 2.133779 1.089613 10 C 4.223358 3.782941 1.349293 2.444772 3.678423 11 H 4.877328 4.662106 2.138012 2.698595 4.041590 12 H 4.926478 4.227347 2.148201 3.454062 4.603375 13 C 3.673956 2.439662 2.484269 3.777793 4.214240 14 H 4.604838 3.454336 2.777274 4.224467 4.921882 15 H 4.040328 2.697700 3.484444 4.660055 4.871810 16 C 2.466898 1.470859 1.484398 2.522337 2.868996 17 S 4.983382 4.419973 2.992999 3.862711 4.739909 18 O 4.923969 4.719840 3.383474 3.711630 4.459850 19 O 4.906296 4.018261 3.249152 4.383637 5.065046 6 7 8 9 10 6 H 0.000000 7 H 2.494631 0.000000 8 H 4.305957 5.012162 0.000000 9 H 2.458779 4.305492 2.491634 0.000000 10 C 5.309540 4.659450 2.641670 4.576105 0.000000 11 H 5.935542 5.611636 2.434817 4.761097 1.080579 12 H 6.009609 4.931200 3.718720 5.562183 1.080925 13 C 4.571633 2.634366 4.656502 5.301741 2.940377 14 H 5.563746 3.716435 4.929975 6.006086 2.703397 15 H 4.760263 2.430659 5.610820 5.931511 4.020987 16 C 3.468114 2.185952 3.495453 3.957229 2.487972 17 S 5.933560 5.042316 4.158734 5.592039 2.670287 18 O 5.770705 5.447940 3.830190 5.100638 3.306166 19 O 5.807780 4.366983 4.954224 6.038073 3.156798 11 12 13 14 15 11 H 0.000000 12 H 1.801786 0.000000 13 C 4.020827 2.708995 0.000000 14 H 3.728874 2.095652 1.082070 0.000000 15 H 5.101182 3.733848 1.081396 1.800454 0.000000 16 C 3.485409 2.780642 1.345972 2.148857 2.138771 17 S 3.100647 2.748778 3.452572 3.224368 4.216280 18 O 3.451523 3.757669 4.443452 4.437165 5.199652 19 O 3.922732 2.922161 2.603557 2.397797 3.117668 16 17 18 19 16 C 0.000000 17 S 3.375111 0.000000 18 O 3.989685 1.411768 0.000000 19 O 2.993615 1.416184 2.619129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5435673 0.7538802 0.6508324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4281395783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000048 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) = -0.107019850466E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.93D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 0.000220435 -0.000112723 -0.000029340 2 6 0.000671367 0.000074176 0.000347687 3 6 0.000421394 0.000274524 0.000300590 4 6 0.000012231 0.000072768 -0.000041308 5 6 -0.000119723 -0.000138899 -0.000277985 6 1 0.000011471 -0.000022088 -0.000010715 7 1 0.000083317 0.000002872 0.000051751 8 1 -0.000017456 0.000009484 -0.000012743 9 1 -0.000045852 -0.000018439 -0.000049338 10 6 0.000667709 0.000514499 0.000697086 11 1 0.000054791 0.000053118 0.000077542 12 1 0.000060584 0.000052374 0.000045971 13 6 0.000951196 0.000440793 0.000581663 14 1 0.000069863 0.000041598 0.000028753 15 1 0.000113734 0.000031013 0.000090897 16 6 0.000658406 0.000255072 0.000370073 17 16 -0.001519492 -0.000779690 -0.001357139 18 8 -0.000284880 -0.000389643 -0.000405711 19 8 -0.002009093 -0.000360809 -0.000407734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009093 RMS 0.000494262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005554106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.71870 # 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 2.841673 0.143329 -0.763799 2 6 0 2.058253 1.192939 -0.448097 3 6 0 0.579474 -0.297148 0.954764 4 6 0 1.478176 -1.391474 0.554207 5 6 0 2.544496 -1.184853 -0.243533 6 1 0 3.709083 0.244987 -1.413352 7 1 0 2.261200 2.192253 -0.834763 8 1 0 1.239248 -2.382809 0.939466 9 1 0 3.213239 -1.995680 -0.530860 10 6 0 -0.484224 -0.550133 1.744616 11 1 0 -0.717143 -1.537200 2.117326 12 1 0 -1.128261 0.216709 2.151298 13 6 0 0.117196 2.130012 0.694853 14 1 0 -0.766434 2.104136 1.318817 15 1 0 0.306903 3.111170 0.281810 16 6 0 0.884785 1.057295 0.428589 17 16 0 -2.116584 -0.306016 -0.380051 18 8 0 -1.811850 -1.433543 -1.172182 19 8 0 -1.986089 1.096906 -0.513944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347255 0.000000 3 C 2.874895 2.524908 0.000000 4 C 2.439649 2.832012 1.471619 0.000000 5 C 1.457072 2.435605 2.466829 1.347635 0.000000 6 H 1.088418 2.134379 3.961860 3.395032 2.183846 7 H 2.130745 1.090563 3.496816 3.922431 3.440153 8 H 3.442419 3.921998 2.187583 1.090071 2.130318 9 H 2.183503 3.392364 3.468257 2.133748 1.089594 10 C 4.223106 3.782919 1.348822 2.444573 3.678144 11 H 4.877523 4.662389 2.137872 2.698889 4.041793 12 H 4.925804 4.226552 2.147580 3.454051 4.603122 13 C 3.673874 2.439701 2.484424 3.777951 4.214343 14 H 4.604398 3.454145 2.776719 4.224002 4.921447 15 H 4.040598 2.698074 3.484794 4.660460 4.872230 16 C 2.467090 1.471056 1.484786 2.522769 2.869428 17 S 4.993344 4.436300 3.008412 3.869542 4.745172 18 O 4.930373 4.732906 3.396135 3.715704 4.461165 19 O 4.927375 4.046018 3.268426 4.397057 5.079936 6 7 8 9 10 6 H 0.000000 7 H 2.494589 0.000000 8 H 4.305944 5.012332 0.000000 9 H 2.458707 4.305522 2.491660 0.000000 10 C 5.309313 4.659531 2.641462 4.575874 0.000000 11 H 5.935770 5.611967 2.435134 4.761407 1.080493 12 H 6.008946 4.930292 3.719023 5.562127 1.080843 13 C 4.571598 2.634455 4.656651 5.301810 2.940559 14 H 5.563401 3.716482 4.929436 6.005630 2.702978 15 H 4.760611 2.431136 5.611202 5.931875 4.021296 16 C 3.468322 2.186026 3.495848 3.957638 2.487958 17 S 5.942198 5.060939 4.161227 5.593275 2.690428 18 O 5.775494 5.463514 3.830061 5.096942 3.324262 19 O 5.828352 4.397974 4.962219 6.049578 3.173237 11 12 13 14 15 11 H 0.000000 12 H 1.801769 0.000000 13 C 4.020945 2.707974 0.000000 14 H 3.728187 2.094355 1.082036 0.000000 15 H 5.101483 3.732637 1.081325 1.800431 0.000000 16 C 3.485600 2.779687 1.345664 2.148233 2.138666 17 S 3.116271 2.767265 3.475547 3.243130 4.241286 18 O 3.468428 3.773083 4.461610 4.451196 5.220883 19 O 3.933487 2.934984 2.636723 2.420968 3.154092 16 17 18 19 16 C 0.000000 17 S 3.394220 0.000000 18 O 4.004820 1.411259 0.000000 19 O 3.021896 1.415325 2.620459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5375785 0.7494857 0.6475954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0386076543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.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) = -0.109383401374E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-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=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-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=8.60D-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 0.000223608 -0.000100686 -0.000003223 2 6 0.000641166 0.000067440 0.000331514 3 6 0.000383436 0.000257006 0.000259858 4 6 -0.000002146 0.000070388 -0.000052288 5 6 -0.000109931 -0.000124450 -0.000251774 6 1 0.000013710 -0.000020070 -0.000006061 7 1 0.000079613 0.000001206 0.000050110 8 1 -0.000018511 0.000009649 -0.000014124 9 1 -0.000043354 -0.000015653 -0.000044462 10 6 0.000585125 0.000477252 0.000590793 11 1 0.000045781 0.000048423 0.000064334 12 1 0.000055687 0.000049265 0.000042044 13 6 0.000861208 0.000399901 0.000490727 14 1 0.000064642 0.000039386 0.000025692 15 1 0.000101409 0.000027625 0.000075539 16 6 0.000612942 0.000235997 0.000330775 17 16 -0.001394996 -0.000740061 -0.001155364 18 8 -0.000258314 -0.000329711 -0.000394361 19 8 -0.001841072 -0.000352908 -0.000339729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841072 RMS 0.000447402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.98433 # 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 2.845123 0.141856 -0.763775 2 6 0 2.067227 1.194074 -0.443402 3 6 0 0.584507 -0.293549 0.958395 4 6 0 1.478121 -1.390592 0.553317 5 6 0 2.542955 -1.186677 -0.246955 6 1 0 3.712065 0.241555 -1.414289 7 1 0 2.274617 2.193786 -0.826644 8 1 0 1.236046 -2.381803 0.936960 9 1 0 3.207131 -1.999687 -0.538605 10 6 0 -0.476124 -0.543440 1.752637 11 1 0 -0.710241 -1.529409 2.127274 12 1 0 -1.119735 0.224951 2.156879 13 6 0 0.129315 2.135398 0.701504 14 1 0 -0.756719 2.109829 1.322013 15 1 0 0.323747 3.117481 0.293055 16 6 0 0.893158 1.060863 0.433145 17 16 0 -2.123873 -0.310060 -0.385840 18 8 0 -1.814534 -1.436865 -1.176401 19 8 0 -2.005279 1.093375 -0.517304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347191 0.000000 3 C 2.875036 2.525176 0.000000 4 C 2.439636 2.832136 1.471781 0.000000 5 C 1.457192 2.435751 2.466995 1.347549 0.000000 6 H 1.088438 2.134339 3.962018 3.394980 2.183881 7 H 2.130691 1.090555 3.497095 3.922559 3.440287 8 H 3.442453 3.922136 2.187640 1.090082 2.130256 9 H 2.183566 3.392426 3.468440 2.133721 1.089576 10 C 4.222871 3.782880 1.348408 2.444403 3.677901 11 H 4.877694 4.662624 2.137756 2.699173 4.041993 12 H 4.925162 4.225800 2.147008 3.454019 4.602869 13 C 3.673808 2.439755 2.484547 3.778074 4.214429 14 H 4.603987 3.453979 2.776208 4.223548 4.921022 15 H 4.040862 2.698441 3.485081 4.660798 4.872603 16 C 2.467258 1.471231 1.485120 2.523144 2.869809 17 S 5.003797 4.453207 3.023667 3.876071 4.750476 18 O 4.937107 4.746283 3.408801 3.719629 4.462530 19 O 4.948994 4.074422 3.287588 4.410261 5.094915 6 7 8 9 10 6 H 0.000000 7 H 2.494551 0.000000 8 H 4.305932 5.012478 0.000000 9 H 2.458648 4.305551 2.491682 0.000000 10 C 5.309102 4.659579 2.641293 4.575676 0.000000 11 H 5.935972 5.612235 2.435458 4.761709 1.080415 12 H 6.008311 4.929436 3.719284 5.562051 1.080774 13 C 4.571577 2.634572 4.656757 5.301863 2.940682 14 H 5.563077 3.716554 4.928908 6.005175 2.702593 15 H 4.760952 2.431631 5.611508 5.932197 4.021507 16 C 3.468503 2.186096 3.496190 3.957997 2.487927 17 S 5.951483 5.080380 4.163048 5.594441 2.709729 18 O 5.780742 5.479518 3.829522 5.093198 3.341978 19 O 5.849633 4.429911 4.969701 6.061081 3.189062 11 12 13 14 15 11 H 0.000000 12 H 1.801761 0.000000 13 C 4.021005 2.707036 0.000000 14 H 3.727554 2.093214 1.082008 0.000000 15 H 5.101673 3.731515 1.081259 1.800423 0.000000 16 C 3.485751 2.778802 1.345398 2.147675 2.138581 17 S 3.130640 2.785669 3.498490 3.262167 4.266119 18 O 3.484579 3.788817 4.479524 4.465433 5.241528 19 O 3.943337 2.947813 2.669794 2.444417 3.190306 16 17 18 19 16 C 0.000000 17 S 3.413596 0.000000 18 O 4.020060 1.410803 0.000000 19 O 3.050467 1.414558 2.621623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5319779 0.7450951 0.6442983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6542659018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 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) = -0.111525444538E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-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=8.36D-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 0.000226384 -0.000089890 0.000020840 2 6 0.000609151 0.000060809 0.000313369 3 6 0.000345927 0.000239245 0.000220600 4 6 -0.000015913 0.000067306 -0.000063297 5 6 -0.000098354 -0.000110329 -0.000225432 6 1 0.000015767 -0.000018252 -0.000001778 7 1 0.000075536 -0.000000438 0.000048001 8 1 -0.000019476 0.000009841 -0.000015623 9 1 -0.000040422 -0.000013022 -0.000039595 10 6 0.000512565 0.000441532 0.000498766 11 1 0.000038135 0.000044177 0.000053121 12 1 0.000051149 0.000046037 0.000038149 13 6 0.000781175 0.000363880 0.000412665 14 1 0.000059751 0.000037206 0.000022485 15 1 0.000090906 0.000024612 0.000062994 16 6 0.000567894 0.000217907 0.000292673 17 16 -0.001278742 -0.000699102 -0.000979446 18 8 -0.000234389 -0.000277583 -0.000379642 19 8 -0.001687046 -0.000343936 -0.000278852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687046 RMS 0.000405223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005890857 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 4.24996 # 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 2.848970 0.140396 -0.763388 2 6 0 2.076591 1.195224 -0.438513 3 6 0 0.589498 -0.289845 0.961769 4 6 0 1.477849 -1.389668 0.552166 5 6 0 2.541446 -1.188474 -0.250309 6 1 0 3.715683 0.238136 -1.414534 7 1 0 2.288649 2.195314 -0.818173 8 1 0 1.232343 -2.380769 0.933936 9 1 0 3.200976 -2.003699 -0.546226 10 6 0 -0.468321 -0.536621 1.760106 11 1 0 -0.703900 -1.521558 2.136329 12 1 0 -1.111079 0.233395 2.162455 13 6 0 0.141434 2.140822 0.707667 14 1 0 -0.746789 2.115803 1.325021 15 1 0 0.340447 3.123656 0.303412 16 6 0 0.901702 1.064476 0.437570 17 16 0 -2.131236 -0.314289 -0.391239 18 8 0 -1.817220 -1.439952 -1.180859 19 8 0 -2.024665 1.089642 -0.520322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347136 0.000000 3 C 2.875150 2.525404 0.000000 4 C 2.439621 2.832244 1.471922 0.000000 5 C 1.457298 2.435883 2.467138 1.347473 0.000000 6 H 1.088456 2.134305 3.962148 3.394932 2.183912 7 H 2.130645 1.090546 3.497331 3.922668 3.440406 8 H 3.442479 3.922256 2.187690 1.090093 2.130200 9 H 2.183624 3.392485 3.468597 2.133698 1.089559 10 C 4.222653 3.782828 1.348044 2.444256 3.677687 11 H 4.877841 4.662815 2.137659 2.699443 4.042184 12 H 4.924550 4.225090 2.146483 3.453970 4.602617 13 C 3.673752 2.439819 2.484647 3.778167 4.214497 14 H 4.603604 3.453837 2.775745 4.223109 4.920610 15 H 4.041113 2.698796 3.485319 4.661079 4.872932 16 C 2.467403 1.471387 1.485409 2.523470 2.870143 17 S 5.014746 4.470645 3.038687 3.882260 4.755840 18 O 4.944200 4.759937 3.421387 3.723357 4.463982 19 O 4.971164 4.103431 3.306573 4.423213 5.109999 6 7 8 9 10 6 H 0.000000 7 H 2.494517 0.000000 8 H 4.305921 5.012604 0.000000 9 H 2.458599 4.305579 2.491701 0.000000 10 C 5.308906 4.659601 2.641155 4.575504 0.000000 11 H 5.936149 5.612448 2.435781 4.761997 1.080343 12 H 6.007704 4.928633 3.719508 5.561957 1.080715 13 C 4.571565 2.634709 4.656830 5.301896 2.940770 14 H 5.562774 3.716650 4.928395 6.004725 2.702258 15 H 4.761280 2.432132 5.611750 5.932477 4.021653 16 C 3.468663 2.186163 3.496486 3.958310 2.487886 17 S 5.961440 5.100565 4.164143 5.595589 2.728187 18 O 5.786502 5.495895 3.828490 5.089486 3.359288 19 O 5.871651 4.462725 4.976618 6.072624 3.204262 11 12 13 14 15 11 H 0.000000 12 H 1.801759 0.000000 13 C 4.021031 2.706192 0.000000 14 H 3.726990 2.092239 1.081985 0.000000 15 H 5.101790 3.730494 1.081200 1.800427 0.000000 16 C 3.485873 2.777987 1.345169 2.147179 2.138511 17 S 3.143785 2.803931 3.521391 3.281401 4.290830 18 O 3.499983 3.804796 4.497199 4.479806 5.261665 19 O 3.952288 2.960590 2.702763 2.468050 3.226378 16 17 18 19 16 C 0.000000 17 S 3.433166 0.000000 18 O 4.035345 1.410398 0.000000 19 O 3.079256 1.413874 2.622630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267779 0.7407156 0.6409451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2756453379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000516 0.000267 0.000276 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) = -0.113468550259E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-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=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-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 0.000228369 -0.000080441 0.000042290 2 6 0.000576341 0.000054525 0.000294476 3 6 0.000310012 0.000221718 0.000183907 4 6 -0.000028376 0.000063870 -0.000073516 5 6 -0.000085904 -0.000096870 -0.000200028 6 1 0.000017554 -0.000016649 0.000002071 7 1 0.000071260 -0.000001992 0.000045645 8 1 -0.000020249 0.000010115 -0.000017100 9 1 -0.000037246 -0.000010607 -0.000034939 10 6 0.000449024 0.000407767 0.000419361 11 1 0.000031674 0.000040380 0.000043641 12 1 0.000046986 0.000042774 0.000034347 13 6 0.000709492 0.000331655 0.000345726 14 1 0.000055154 0.000035028 0.000019257 15 1 0.000081838 0.000021888 0.000052729 16 6 0.000524252 0.000200832 0.000256706 17 16 -0.001171000 -0.000657307 -0.000827952 18 8 -0.000213111 -0.000232677 -0.000362183 19 8 -0.001546068 -0.000334010 -0.000224435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546068 RMS 0.000367389 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 = 0.000000035 at pt 91 Maximum DWI gradient std dev = 0.006213738 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 4.51559 # 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 2.853231 0.138955 -0.762614 2 6 0 2.086318 1.196380 -0.433455 3 6 0 0.594412 -0.286054 0.964846 4 6 0 1.477349 -1.388707 0.550728 5 6 0 2.540001 -1.190234 -0.253562 6 1 0 3.719975 0.234738 -1.414039 7 1 0 2.303245 2.196818 -0.809402 8 1 0 1.228117 -2.379716 0.930345 9 1 0 3.194842 -2.007690 -0.553653 10 6 0 -0.460813 -0.529693 1.767027 11 1 0 -0.698100 -1.513660 2.144524 12 1 0 -1.102324 0.242018 2.167985 13 6 0 0.153551 2.146284 0.713348 14 1 0 -0.736693 2.122031 1.327782 15 1 0 0.357047 3.129723 0.312959 16 6 0 0.910382 1.068125 0.441828 17 16 0 -2.138660 -0.318686 -0.396255 18 8 0 -1.819912 -1.442810 -1.185528 19 8 0 -2.044229 1.085714 -0.522971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.875241 2.525597 0.000000 4 C 2.439604 2.832337 1.472044 0.000000 5 C 1.457391 2.436004 2.467261 1.347407 0.000000 6 H 1.088473 2.134276 3.962255 3.394887 2.183939 7 H 2.130604 1.090537 3.497530 3.922760 3.440513 8 H 3.442500 3.922361 2.187736 1.090103 2.130151 9 H 2.183678 3.392541 3.468733 2.133678 1.089544 10 C 4.222447 3.782766 1.347722 2.444127 3.677496 11 H 4.877964 4.662968 2.137578 2.699699 4.042365 12 H 4.923967 4.224422 2.146001 3.453910 4.602366 13 C 3.673705 2.439890 2.484729 3.778233 4.214548 14 H 4.603249 3.453719 2.775327 4.222686 4.920211 15 H 4.041347 2.699135 3.485518 4.661311 4.873219 16 C 2.467529 1.471528 1.485660 2.523754 2.870438 17 S 5.026194 4.488568 3.053415 3.888089 4.761284 18 O 4.951676 4.773842 3.433825 3.726854 4.465557 19 O 4.993886 4.132999 3.325323 4.435887 5.125201 6 7 8 9 10 6 H 0.000000 7 H 2.494487 0.000000 8 H 4.305910 5.012712 0.000000 9 H 2.458559 4.305606 2.491719 0.000000 10 C 5.308722 4.659599 2.641043 4.575352 0.000000 11 H 5.936299 5.612610 2.436102 4.762271 1.080278 12 H 6.007123 4.927878 3.719704 5.561847 1.080667 13 C 4.571560 2.634863 4.656872 5.301910 2.940839 14 H 5.562495 3.716769 4.927896 6.004279 2.701978 15 H 4.761590 2.432631 5.611938 5.932715 4.021757 16 C 3.468803 2.186228 3.496743 3.958583 2.487840 17 S 5.972082 5.121422 4.164480 5.596763 2.745811 18 O 5.792817 5.512602 3.826903 5.085874 3.376168 19 O 5.894422 4.496345 4.982929 6.084239 3.218825 11 12 13 14 15 11 H 0.000000 12 H 1.801763 0.000000 13 C 4.021040 2.705443 0.000000 14 H 3.726500 2.091430 1.081967 0.000000 15 H 5.101859 3.729575 1.081145 1.800438 0.000000 16 C 3.485971 2.777239 1.344969 2.146739 2.138451 17 S 3.155746 2.822004 3.544224 3.300745 4.315445 18 O 3.514644 3.820946 4.514630 4.494239 5.281352 19 O 3.960345 2.973256 2.735604 2.491764 3.262342 16 17 18 19 16 C 0.000000 17 S 3.452865 0.000000 18 O 4.050628 1.410038 0.000000 19 O 3.108194 1.413264 2.623497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219884 0.7363534 0.6375400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9032449660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000520 0.000271 0.000261 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) = -0.115233253230E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229215 -0.000072321 0.000060809 2 6 0.000543562 0.000048724 0.000275784 3 6 0.000276455 0.000204760 0.000150513 4 6 -0.000038995 0.000060337 -0.000082365 5 6 -0.000073367 -0.000084285 -0.000176313 6 1 0.000018994 -0.000015258 0.000005446 7 1 0.000066922 -0.000003422 0.000043228 8 1 -0.000020753 0.000010502 -0.000018444 9 1 -0.000033995 -0.000008427 -0.000030633 10 6 0.000393464 0.000376047 0.000350997 11 1 0.000026230 0.000036993 0.000035638 12 1 0.000043179 0.000039523 0.000030681 13 6 0.000644728 0.000302435 0.000288123 14 1 0.000050802 0.000032836 0.000016044 15 1 0.000073883 0.000019399 0.000044270 16 6 0.000482676 0.000184784 0.000223496 17 16 -0.001071786 -0.000615176 -0.000698612 18 8 -0.000194343 -0.000194161 -0.000342717 19 8 -0.001416871 -0.000323289 -0.000175945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416871 RMS 0.000333485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006628697 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 4.78122 # 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 2.857917 0.137537 -0.761437 2 6 0 2.096389 1.197534 -0.428241 3 6 0 0.599226 -0.282191 0.967599 4 6 0 1.476618 -1.387712 0.548988 5 6 0 2.538645 -1.191949 -0.256693 6 1 0 3.724961 0.231367 -1.412774 7 1 0 2.318362 2.198286 -0.800361 8 1 0 1.223362 -2.378644 0.926161 9 1 0 3.188782 -2.011639 -0.560841 10 6 0 -0.453596 -0.522673 1.773402 11 1 0 -0.692819 -1.505724 2.151890 12 1 0 -1.093501 0.250798 2.173428 13 6 0 0.165651 2.151776 0.718544 14 1 0 -0.726490 2.128479 1.330229 15 1 0 0.373568 3.135695 0.321755 16 6 0 0.919167 1.071799 0.445892 17 16 0 -2.146134 -0.323233 -0.400900 18 8 0 -1.822612 -1.445448 -1.190375 19 8 0 -2.063945 1.081603 -0.525222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.875312 2.525758 0.000000 4 C 2.439587 2.832418 1.472151 0.000000 5 C 1.457475 2.436114 2.467366 1.347348 0.000000 6 H 1.088490 2.134252 3.962340 3.394845 2.183964 7 H 2.130569 1.090528 3.497697 3.922838 3.440610 8 H 3.442517 3.922453 2.187779 1.090113 2.130107 9 H 2.183728 3.392594 3.468850 2.133661 1.089530 10 C 4.222251 3.782694 1.347436 2.444015 3.677326 11 H 4.878063 4.663085 2.137512 2.699941 4.042534 12 H 4.923410 4.223789 2.145559 3.453843 4.602118 13 C 3.673663 2.439968 2.484797 3.778275 4.214580 14 H 4.602922 3.453625 2.774952 4.222277 4.919825 15 H 4.041564 2.699458 3.485682 4.661498 4.873465 16 C 2.467639 1.471656 1.485877 2.524000 2.870696 17 S 5.038137 4.506938 3.067813 3.893550 4.766824 18 O 4.959555 4.787983 3.446059 3.730099 4.467280 19 O 5.017149 4.163080 3.343790 4.448262 5.140524 6 7 8 9 10 6 H 0.000000 7 H 2.494462 0.000000 8 H 4.305900 5.012804 0.000000 9 H 2.458527 4.305633 2.491735 0.000000 10 C 5.308544 4.659574 2.640954 4.575219 0.000000 11 H 5.936421 5.612726 2.436422 4.762529 1.080217 12 H 6.006563 4.927164 3.719878 5.561726 1.080628 13 C 4.571562 2.635033 4.656884 5.301903 2.940897 14 H 5.562241 3.716910 4.927409 6.003839 2.701755 15 H 4.761884 2.433126 5.612075 5.932912 4.021832 16 C 3.468926 2.186291 3.496964 3.958820 2.487791 17 S 5.983413 5.142893 4.164050 5.598002 2.762617 18 O 5.799720 5.529610 3.824727 5.082417 3.392595 19 O 5.917946 4.530707 4.988608 6.095946 3.232739 11 12 13 14 15 11 H 0.000000 12 H 1.801771 0.000000 13 C 4.021040 2.704787 0.000000 14 H 3.726083 2.090782 1.081951 0.000000 15 H 5.101896 3.728755 1.081095 1.800454 0.000000 16 C 3.486051 2.776555 1.344796 2.146348 2.138399 17 S 3.166568 2.839844 3.566956 3.320104 4.339967 18 O 3.528570 3.837190 4.531797 4.508646 5.300624 19 O 3.967516 2.985751 2.768271 2.515440 3.298202 16 17 18 19 16 C 0.000000 17 S 3.472642 0.000000 18 O 4.065865 1.409718 0.000000 19 O 3.137215 1.412719 2.624244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176167 0.7320135 0.6340881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5375168616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000524 0.000275 0.000247 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) = -0.116837866965E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228684 -0.000065409 0.000076312 2 6 0.000511429 0.000043457 0.000257954 3 6 0.000245720 0.000188548 0.000120773 4 6 -0.000047472 0.000056884 -0.000089521 5 6 -0.000061318 -0.000072675 -0.000154712 6 1 0.000020045 -0.000014064 0.000008350 7 1 0.000062625 -0.000004727 0.000040887 8 1 -0.000020940 0.000011010 -0.000019589 9 1 -0.000030801 -0.000006479 -0.000026747 10 6 0.000344895 0.000346309 0.000292243 11 1 0.000021653 0.000033964 0.000028890 12 1 0.000039698 0.000036319 0.000027197 13 6 0.000585661 0.000275654 0.000238205 14 1 0.000046657 0.000030629 0.000012862 15 1 0.000066797 0.000017105 0.000037233 16 6 0.000443540 0.000169716 0.000193338 17 16 -0.000980909 -0.000573180 -0.000588796 18 8 -0.000177870 -0.000161131 -0.000321970 19 8 -0.001298096 -0.000311933 -0.000132911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298096 RMS 0.000303067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007150595 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.04685 # 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 2.863032 0.136144 -0.759847 2 6 0 2.106788 1.198683 -0.422877 3 6 0 0.603923 -0.278271 0.970013 4 6 0 1.475662 -1.386685 0.546939 5 6 0 2.537396 -1.193615 -0.259690 6 1 0 3.730651 0.228027 -1.410723 7 1 0 2.333969 2.199711 -0.791062 8 1 0 1.218088 -2.377554 0.921373 9 1 0 3.182835 -2.015530 -0.567763 10 6 0 -0.446664 -0.515580 1.779241 11 1 0 -0.688033 -1.497763 2.158460 12 1 0 -1.084638 0.259709 2.178744 13 6 0 0.177711 2.157287 0.723245 14 1 0 -0.716251 2.135106 1.332286 15 1 0 0.390012 3.141576 0.329838 16 6 0 0.928032 1.075490 0.449745 17 16 0 -2.153652 -0.327910 -0.405192 18 8 0 -1.825329 -1.447873 -1.195373 19 8 0 -2.083786 1.077319 -0.527053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.875365 2.525893 0.000000 4 C 2.439568 2.832489 1.472244 0.000000 5 C 1.457551 2.436215 2.467456 1.347295 0.000000 6 H 1.088506 2.134231 3.962407 3.394806 2.183987 7 H 2.130538 1.090518 3.497834 3.922905 3.440698 8 H 3.442531 3.922533 2.187819 1.090122 2.130069 9 H 2.183775 3.392645 3.468950 2.133646 1.089517 10 C 4.222061 3.782610 1.347182 2.443917 3.677171 11 H 4.878138 4.663169 2.137456 2.700170 4.042691 12 H 4.922873 4.223186 2.145155 3.453772 4.601873 13 C 3.673626 2.440052 2.484853 3.778293 4.214595 14 H 4.602622 3.453553 2.774615 4.221879 4.919450 15 H 4.041765 2.699765 3.485819 4.661644 4.873672 16 C 2.467733 1.471772 1.486066 2.524213 2.870921 17 S 5.050569 4.525721 3.081862 3.898651 4.772478 18 O 4.967849 4.802349 3.458053 3.733087 4.469174 19 O 5.040934 4.193626 3.361935 4.460319 5.155962 6 7 8 9 10 6 H 0.000000 7 H 2.494441 0.000000 8 H 4.305891 5.012882 0.000000 9 H 2.458502 4.305659 2.491750 0.000000 10 C 5.308369 4.659527 2.640887 4.575100 0.000000 11 H 5.936513 5.612798 2.436743 4.762772 1.080162 12 H 6.006020 4.926483 3.720038 5.561595 1.080596 13 C 4.571569 2.635218 4.656868 5.301875 2.940951 14 H 5.562012 3.717072 4.926927 6.003402 2.701589 15 H 4.762162 2.433618 5.612167 5.933068 4.021889 16 C 3.469036 2.186352 3.497153 3.959024 2.487741 17 S 5.995430 5.164931 4.162865 5.599338 2.778628 18 O 5.807231 5.546900 3.821950 5.079157 3.408550 19 O 5.942209 4.565745 4.993641 6.107755 3.245996 11 12 13 14 15 11 H 0.000000 12 H 1.801781 0.000000 13 C 4.021038 2.704220 0.000000 14 H 3.725734 2.090290 1.081939 0.000000 15 H 5.101912 3.728030 1.081049 1.800473 0.000000 16 C 3.486116 2.775928 1.344644 2.146003 2.138353 17 S 3.176304 2.857413 3.589544 3.339371 4.364382 18 O 3.541769 3.853455 4.548675 4.522925 5.319497 19 O 3.973808 2.998019 2.800705 2.538938 3.333932 16 17 18 19 16 C 0.000000 17 S 3.492452 0.000000 18 O 4.081025 1.409432 0.000000 19 O 3.166257 1.412232 2.624890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136679 0.7276998 0.6305943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1788567989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000528 0.000279 0.000232 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) = -0.118298496535E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=6.41D-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 0.000226689 -0.000059548 0.000088909 2 6 0.000480348 0.000038722 0.000241384 3 6 0.000217982 0.000173177 0.000094759 4 6 -0.000053714 0.000053595 -0.000094907 5 6 -0.000050122 -0.000062060 -0.000135383 6 1 0.000020697 -0.000013047 0.000010810 7 1 0.000058434 -0.000005923 0.000038710 8 1 -0.000020801 0.000011631 -0.000020504 9 1 -0.000027754 -0.000004738 -0.000023304 10 6 0.000302451 0.000318425 0.000241864 11 1 0.000017814 0.000031242 0.000023203 12 1 0.000036513 0.000033184 0.000023903 13 6 0.000531295 0.000250906 0.000194547 14 1 0.000042692 0.000028414 0.000009714 15 1 0.000060389 0.000014981 0.000031300 16 6 0.000407000 0.000155568 0.000166286 17 16 -0.000897994 -0.000531765 -0.000495819 18 8 -0.000163457 -0.000132717 -0.000300596 19 8 -0.001188462 -0.000300047 -0.000094876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188462 RMS 0.000275706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007795863 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.31248 # 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 2.868576 0.134777 -0.757840 2 6 0 2.117503 1.199823 -0.417359 3 6 0 0.608495 -0.274305 0.972079 4 6 0 1.474494 -1.385628 0.544583 5 6 0 2.536271 -1.195226 -0.262547 6 1 0 3.737044 0.224720 -1.407880 7 1 0 2.350046 2.201090 -0.781497 8 1 0 1.212318 -2.376440 0.915984 9 1 0 3.177033 -2.019352 -0.574413 10 6 0 -0.440008 -0.508433 1.784552 11 1 0 -0.683717 -1.489789 2.164266 12 1 0 -1.075761 0.268725 2.183898 13 6 0 0.189701 2.162798 0.727432 14 1 0 -0.706052 2.141867 1.333863 15 1 0 0.406364 3.147365 0.337228 16 6 0 0.936956 1.079188 0.453375 17 16 0 -2.161211 -0.332697 -0.409147 18 8 0 -1.828069 -1.450091 -1.200493 19 8 0 -2.103719 1.072874 -0.528438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346982 0.000000 3 C 2.875402 2.526004 0.000000 4 C 2.439549 2.832552 1.472326 0.000000 5 C 1.457619 2.436308 2.467532 1.347249 0.000000 6 H 1.088521 2.134214 3.962455 3.394770 2.184008 7 H 2.130512 1.090508 3.497944 3.922961 3.440778 8 H 3.442542 3.922604 2.187858 1.090131 2.130036 9 H 2.183819 3.392692 3.469036 2.133634 1.089504 10 C 4.221873 3.782514 1.346955 2.443832 3.677028 11 H 4.878187 4.663222 2.137411 2.700389 4.042834 12 H 4.922353 4.222608 2.144786 3.453699 4.601632 13 C 3.673592 2.440141 2.484897 3.778287 4.214591 14 H 4.602347 3.453504 2.774312 4.221488 4.919083 15 H 4.041949 2.700059 3.485932 4.661751 4.873842 16 C 2.467815 1.471877 1.486231 2.524397 2.871117 17 S 5.063484 4.544895 3.095556 3.903411 4.778261 18 O 4.976567 4.816937 3.469781 3.735822 4.471259 19 O 5.065211 4.224590 3.379726 4.472048 5.171506 6 7 8 9 10 6 H 0.000000 7 H 2.494426 0.000000 8 H 4.305882 5.012949 0.000000 9 H 2.458484 4.305686 2.491766 0.000000 10 C 5.308192 4.659455 2.640842 4.574995 0.000000 11 H 5.936573 5.612827 2.437069 4.763002 1.080110 12 H 6.005489 4.925826 3.720189 5.561459 1.080570 13 C 4.571580 2.635417 4.656821 5.301824 2.941005 14 H 5.561808 3.717255 4.926446 6.002967 2.701479 15 H 4.762425 2.434108 5.612214 5.933184 4.021934 16 C 3.469132 2.186412 3.497313 3.959197 2.487690 17 S 6.008127 5.187500 4.160957 5.600800 2.793875 18 O 5.815366 5.564470 3.818580 5.076128 3.424022 19 O 5.967184 4.601405 4.998022 6.119666 3.258586 11 12 13 14 15 11 H 0.000000 12 H 1.801792 0.000000 13 C 4.021038 2.703738 0.000000 14 H 3.725453 2.089954 1.081929 0.000000 15 H 5.101916 3.727393 1.081006 1.800493 0.000000 16 C 3.486169 2.775354 1.344511 2.145698 2.138311 17 S 3.185013 2.874681 3.611938 3.358428 4.388661 18 O 3.554254 3.869676 4.565223 4.536964 5.337966 19 O 3.979234 3.010003 2.832829 2.562105 3.369482 16 17 18 19 16 C 0.000000 17 S 3.512264 0.000000 18 O 4.096083 1.409177 0.000000 19 O 3.195262 1.411795 2.625451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101458 0.7234149 0.6270637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8276041691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000530 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 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) = -0.119629193596E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223304 -0.000054565 0.000098889 2 6 0.000450547 0.000034484 0.000226250 3 6 0.000193209 0.000158653 0.000072308 4 6 -0.000057804 0.000050504 -0.000098623 5 6 -0.000039956 -0.000052394 -0.000118296 6 1 0.000020963 -0.000012182 0.000012872 7 1 0.000054385 -0.000007036 0.000036746 8 1 -0.000020353 0.000012342 -0.000021183 9 1 -0.000024905 -0.000003178 -0.000020293 10 6 0.000265374 0.000292252 0.000198771 11 1 0.000014613 0.000028780 0.000018417 12 1 0.000033595 0.000030140 0.000020834 13 6 0.000480864 0.000227887 0.000155984 14 1 0.000038892 0.000026207 0.000006588 15 1 0.000054521 0.000013011 0.000026233 16 6 0.000373032 0.000142261 0.000142176 17 16 -0.000822550 -0.000491317 -0.000417144 18 8 -0.000150880 -0.000108128 -0.000279147 19 8 -0.001086849 -0.000287721 -0.000061383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086849 RMS 0.000251011 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008580709 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.57811 # 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 2.874547 0.133439 -0.755416 2 6 0 2.128527 1.200953 -0.411678 3 6 0 0.612940 -0.270306 0.973797 4 6 0 1.473131 -1.384539 0.541923 5 6 0 2.535281 -1.196781 -0.265266 6 1 0 3.744136 0.221448 -1.404245 7 1 0 2.366580 2.202423 -0.771643 8 1 0 1.206083 -2.375299 0.910004 9 1 0 3.171396 -2.023095 -0.580794 10 6 0 -0.433618 -0.501248 1.789348 11 1 0 -0.679839 -1.481816 2.169341 12 1 0 -1.066890 0.277817 2.188863 13 6 0 0.201581 2.168292 0.731076 14 1 0 -0.695981 2.148715 1.334858 15 1 0 0.422594 3.153054 0.343926 16 6 0 0.945920 1.082884 0.456774 17 16 0 -2.168811 -0.337575 -0.412783 18 8 0 -1.830843 -1.452104 -1.205714 19 8 0 -2.123705 1.068282 -0.529355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.875423 2.526093 0.000000 4 C 2.439531 2.832608 1.472399 0.000000 5 C 1.457681 2.436394 2.467596 1.347208 0.000000 6 H 1.088535 2.134201 3.962486 3.394735 2.184028 7 H 2.130491 1.090498 3.498029 3.923010 3.440853 8 H 3.442551 3.922668 2.187895 1.090139 2.130007 9 H 2.183861 3.392737 3.469109 2.133624 1.089493 10 C 4.221683 3.782405 1.346751 2.443759 3.676895 11 H 4.878209 4.663243 2.137373 2.700599 4.042964 12 H 4.921844 4.222047 2.144447 3.453628 4.601394 13 C 3.673559 2.440236 2.484932 3.778256 4.214566 14 H 4.602093 3.453474 2.774040 4.221099 4.918719 15 H 4.042117 2.700341 3.486024 4.661821 4.873975 16 C 2.467884 1.471974 1.486375 2.524554 2.871286 17 S 5.076881 4.564448 3.108901 3.907856 4.784190 18 O 4.985720 4.831750 3.481233 3.738321 4.473552 19 O 5.089948 4.255929 3.397132 4.483436 5.187139 6 7 8 9 10 6 H 0.000000 7 H 2.494415 0.000000 8 H 4.305874 5.013006 0.000000 9 H 2.458471 4.305712 2.491782 0.000000 10 C 5.308008 4.659358 2.640820 4.574900 0.000000 11 H 5.936597 5.612814 2.437405 4.763217 1.080062 12 H 6.004962 4.925183 3.720337 5.561318 1.080550 13 C 4.571596 2.635631 4.656743 5.301748 2.941064 14 H 5.561625 3.717460 4.925957 6.002526 2.701426 15 H 4.762673 2.434600 5.612217 5.933257 4.021973 16 C 3.469218 2.186471 3.497446 3.959343 2.487639 17 S 6.021499 5.210580 4.158365 5.602412 2.808392 18 O 5.824137 5.582324 3.814639 5.073356 3.439005 19 O 5.992839 4.637634 5.001749 6.131668 3.270505 11 12 13 14 15 11 H 0.000000 12 H 1.801804 0.000000 13 C 4.021044 2.703341 0.000000 14 H 3.725236 2.089774 1.081921 0.000000 15 H 5.101913 3.726840 1.080967 1.800514 0.000000 16 C 3.486211 2.774828 1.344393 2.145429 2.138273 17 S 3.192756 2.891626 3.634080 3.377146 4.412763 18 O 3.566047 3.885795 4.581393 4.550639 5.356009 19 O 3.983806 3.021655 2.864553 2.584768 3.404781 16 17 18 19 16 C 0.000000 17 S 3.532051 0.000000 18 O 4.111015 1.408949 0.000000 19 O 3.224169 1.411403 2.625943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070537 0.7191602 0.6235012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4840513805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000532 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 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) = -0.120842205395E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.69D-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=9.68D-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 0.000218697 -0.000050298 0.000106614 2 6 0.000422115 0.000030698 0.000212588 3 6 0.000171234 0.000144964 0.000053136 4 6 -0.000059958 0.000047580 -0.000100888 5 6 -0.000030835 -0.000043599 -0.000103289 6 1 0.000020885 -0.000011451 0.000014599 7 1 0.000050485 -0.000008105 0.000035015 8 1 -0.000019632 0.000013118 -0.000021653 9 1 -0.000022274 -0.000001770 -0.000017675 10 6 0.000233029 0.000267662 0.000162020 11 1 0.000011954 0.000026542 0.000014402 12 1 0.000030921 0.000027208 0.000018007 13 6 0.000433780 0.000206364 0.000121566 14 1 0.000035268 0.000024021 0.000003496 15 1 0.000049091 0.000011184 0.000021849 16 6 0.000341528 0.000129738 0.000120727 17 16 -0.000753980 -0.000452168 -0.000350519 18 8 -0.000139946 -0.000086680 -0.000258025 19 8 -0.000992361 -0.000275009 -0.000031970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992361 RMS 0.000228643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009532163 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 5.84375 # 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 2.880945 0.132129 -0.752569 2 6 0 2.139857 1.202072 -0.405815 3 6 0 0.617258 -0.266285 0.975169 4 6 0 1.471591 -1.383419 0.538965 5 6 0 2.534438 -1.198277 -0.267850 6 1 0 3.751924 0.218215 -1.399812 7 1 0 2.383566 2.203711 -0.761468 8 1 0 1.199417 -2.374125 0.903443 9 1 0 3.165943 -2.026750 -0.586918 10 6 0 -0.427477 -0.494046 1.793643 11 1 0 -0.676368 -1.473858 2.173721 12 1 0 -1.058042 0.286957 2.193615 13 6 0 0.213305 2.173744 0.734138 14 1 0 -0.686132 2.155599 1.335157 15 1 0 0.438660 3.158629 0.349915 16 6 0 0.954908 1.086567 0.459936 17 16 0 -2.176457 -0.342526 -0.416116 18 8 0 -1.833662 -1.453914 -1.211016 19 8 0 -2.143707 1.063556 -0.529780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346933 0.000000 3 C 2.875429 2.526163 0.000000 4 C 2.439514 2.832659 1.472463 0.000000 5 C 1.457738 2.436474 2.467648 1.347171 0.000000 6 H 1.088549 2.134190 3.962500 3.394703 2.184047 7 H 2.130474 1.090488 3.498091 3.923051 3.440922 8 H 3.442560 3.922725 2.187931 1.090147 2.129982 9 H 2.183901 3.392779 3.469172 2.133616 1.089482 10 C 4.221487 3.782279 1.346568 2.443699 3.676770 11 H 4.878201 4.663231 2.137341 2.700803 4.043079 12 H 4.921341 4.221496 2.144136 3.453559 4.601157 13 C 3.673526 2.440335 2.484958 3.778199 4.214518 14 H 4.601855 3.453463 2.773795 4.220704 4.918352 15 H 4.042267 2.700613 3.486097 4.661854 4.874069 16 C 2.467943 1.472063 1.486500 2.524686 2.871428 17 S 5.090758 4.584371 3.121912 3.912020 4.790284 18 O 4.995320 4.846799 3.492402 3.740602 4.476070 19 O 5.115107 4.287595 3.414129 4.494473 5.202839 6 7 8 9 10 6 H 0.000000 7 H 2.494410 0.000000 8 H 4.305868 5.013055 0.000000 9 H 2.458463 4.305739 2.491800 0.000000 10 C 5.307812 4.659233 2.640822 4.574814 0.000000 11 H 5.936583 5.612758 2.437756 4.763420 1.080017 12 H 6.004433 4.924544 3.720488 5.561174 1.080535 13 C 4.571614 2.635862 4.656629 5.301642 2.941132 14 H 5.561461 3.717687 4.925452 6.002075 2.701432 15 H 4.762908 2.435097 5.612175 5.933286 4.022011 16 C 3.469293 2.186528 3.497553 3.959461 2.487589 17 S 6.035544 5.234158 4.155136 5.604197 2.822220 18 O 5.833561 5.600476 3.810157 5.070867 3.453502 19 O 6.019138 4.674381 5.004824 6.143749 3.281747 11 12 13 14 15 11 H 0.000000 12 H 1.801816 0.000000 13 C 4.021059 2.703028 0.000000 14 H 3.725084 2.089759 1.081915 0.000000 15 H 5.101910 3.726371 1.080930 1.800535 0.000000 16 C 3.486244 2.774344 1.344289 2.145193 2.138236 17 S 3.199599 2.908230 3.655908 3.395388 4.436635 18 O 3.577173 3.901760 4.597129 4.563815 5.373593 19 O 3.987540 3.032929 2.895775 2.606736 3.439740 16 17 18 19 16 C 0.000000 17 S 3.551791 0.000000 18 O 4.125802 1.408743 0.000000 19 O 3.252919 1.411049 2.626379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043960 0.7149364 0.6199117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1484638733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -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) = -0.121948270279E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213124 -0.000046639 0.000112498 2 6 0.000395054 0.000027330 0.000200332 3 6 0.000151801 0.000132040 0.000036854 4 6 -0.000060442 0.000044794 -0.000101969 5 6 -0.000022691 -0.000035573 -0.000090133 6 1 0.000020511 -0.000010832 0.000016063 7 1 0.000046731 -0.000009149 0.000033523 8 1 -0.000018681 0.000013943 -0.000021949 9 1 -0.000019859 -0.000000491 -0.000015411 10 6 0.000204877 0.000244552 0.000130802 11 1 0.000009766 0.000024491 0.000011049 12 1 0.000028473 0.000024403 0.000015429 13 6 0.000389636 0.000186161 0.000090564 14 1 0.000031841 0.000021873 0.000000436 15 1 0.000044023 0.000009488 0.000018009 16 6 0.000312309 0.000117957 0.000101606 17 16 -0.000691687 -0.000414553 -0.000293952 18 8 -0.000130478 -0.000067832 -0.000237558 19 8 -0.000904308 -0.000261962 -0.000006192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904308 RMS 0.000208321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010674002 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.10938 # 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 2.887771 0.130852 -0.749293 2 6 0 2.151491 1.203181 -0.399749 3 6 0 0.621454 -0.262256 0.976199 4 6 0 1.469896 -1.382271 0.535712 5 6 0 2.533754 -1.199711 -0.270304 6 1 0 3.760411 0.215027 -1.394568 7 1 0 2.401004 2.204958 -0.750929 8 1 0 1.192356 -2.372916 0.896306 9 1 0 3.160694 -2.030309 -0.592799 10 6 0 -0.421569 -0.486846 1.797455 11 1 0 -0.673265 -1.465931 2.177441 12 1 0 -1.049226 0.296116 2.198141 13 6 0 0.224821 2.179130 0.736565 14 1 0 -0.676607 2.162467 1.334632 15 1 0 0.454511 3.164072 0.355162 16 6 0 0.963900 1.090228 0.462851 17 16 0 -2.184155 -0.347533 -0.419159 18 8 0 -1.836541 -1.455515 -1.216385 19 8 0 -2.163681 1.058713 -0.529686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.875422 2.526213 0.000000 4 C 2.439497 2.832705 1.472521 0.000000 5 C 1.457791 2.436549 2.467688 1.347139 0.000000 6 H 1.088561 2.134182 3.962498 3.394672 2.184065 7 H 2.130461 1.090478 3.498130 3.923088 3.440988 8 H 3.442569 3.922776 2.187967 1.090154 2.129962 9 H 2.183940 3.392818 3.469223 2.133609 1.089472 10 C 4.221281 3.782134 1.346402 2.443650 3.676648 11 H 4.878162 4.663187 2.137314 2.701002 4.043179 12 H 4.920836 4.220947 2.143850 3.453495 4.600920 13 C 3.673489 2.440440 2.484976 3.778112 4.214442 14 H 4.601630 3.453469 2.773575 4.220298 4.917975 15 H 4.042401 2.700876 3.486155 4.661849 4.874122 16 C 2.467990 1.472145 1.486610 2.524795 2.871546 17 S 5.105122 4.604662 3.134603 3.915935 4.796564 18 O 5.005383 4.862094 3.503289 3.742691 4.478838 19 O 5.140654 4.319545 3.430689 4.505148 5.218588 6 7 8 9 10 6 H 0.000000 7 H 2.494411 0.000000 8 H 4.305863 5.013098 0.000000 9 H 2.458460 4.305766 2.491820 0.000000 10 C 5.307598 4.659076 2.640849 4.574735 0.000000 11 H 5.936526 5.612656 2.438128 4.763611 1.079975 12 H 6.003894 4.923899 3.720645 5.561027 1.080524 13 C 4.571632 2.636110 4.656476 5.301503 2.941214 14 H 5.561311 3.717937 4.924922 6.001603 2.701502 15 H 4.763129 2.435605 5.612085 5.933267 4.022055 16 C 3.469359 2.186584 3.497634 3.959552 2.487540 17 S 6.050269 5.258228 4.151319 5.606184 2.835400 18 O 5.843657 5.618941 3.805168 5.068689 3.467520 19 O 6.046047 4.711600 5.007246 6.155892 3.292308 11 12 13 14 15 11 H 0.000000 12 H 1.801828 0.000000 13 C 4.021088 2.702803 0.000000 14 H 3.724998 2.089919 1.081912 0.000000 15 H 5.101912 3.725985 1.080896 1.800556 0.000000 16 C 3.486270 2.773900 1.344197 2.144986 2.138201 17 S 3.205610 2.924484 3.677348 3.413002 4.460213 18 O 3.587669 3.917533 4.612361 4.576345 5.390665 19 O 3.990451 3.043782 2.926375 2.627802 3.474252 16 17 18 19 16 C 0.000000 17 S 3.571463 0.000000 18 O 4.140424 1.408556 0.000000 19 O 3.281446 1.410731 2.626769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021789 0.7107436 0.6162997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8211070316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000534 0.000284 0.000166 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) = -0.122956921923E-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-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 0.000206856 -0.000043500 0.000116939 2 6 0.000369318 0.000024349 0.000189410 3 6 0.000134649 0.000119830 0.000023082 4 6 -0.000059542 0.000042102 -0.000102147 5 6 -0.000015406 -0.000028219 -0.000078584 6 1 0.000019880 -0.000010317 0.000017328 7 1 0.000043109 -0.000010197 0.000032253 8 1 -0.000017545 0.000014804 -0.000022118 9 1 -0.000017638 0.000000680 -0.000013449 10 6 0.000180442 0.000222830 0.000104387 11 1 0.000007981 0.000022601 0.000008259 12 1 0.000026244 0.000021734 0.000013110 13 6 0.000348126 0.000167124 0.000062389 14 1 0.000028648 0.000019771 -0.000002594 15 1 0.000039273 0.000007922 0.000014609 16 6 0.000285208 0.000106908 0.000084483 17 16 -0.000635081 -0.000378650 -0.000245762 18 8 -0.000122326 -0.000051136 -0.000217964 19 8 -0.000822196 -0.000248637 0.000016369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822196 RMS 0.000189822 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 = 0.000000017 at pt 63 Maximum DWI gradient std dev = 0.012040089 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.37501 # 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 2.895031 0.129610 -0.745573 2 6 0 2.163431 1.204278 -0.393458 3 6 0 0.625531 -0.258232 0.976888 4 6 0 1.468067 -1.381096 0.532164 5 6 0 2.533245 -1.201080 -0.272630 6 1 0 3.769603 0.211892 -1.388492 7 1 0 2.418892 2.206167 -0.739978 8 1 0 1.184932 -2.371673 0.888592 9 1 0 3.155669 -2.033761 -0.598451 10 6 0 -0.415875 -0.479671 1.800801 11 1 0 -0.670490 -1.458053 2.180538 12 1 0 -1.040447 0.305261 2.202430 13 6 0 0.236068 2.184422 0.738296 14 1 0 -0.667516 2.169262 1.333141 15 1 0 0.470080 3.169363 0.359618 16 6 0 0.972878 1.093853 0.465508 17 16 0 -2.191910 -0.352576 -0.421923 18 8 0 -1.839497 -1.456902 -1.221809 19 8 0 -2.183581 1.053768 -0.529046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346897 0.000000 3 C 2.875400 2.526247 0.000000 4 C 2.439482 2.832748 1.472573 0.000000 5 C 1.457841 2.436618 2.467719 1.347110 0.000000 6 H 1.088573 2.134176 3.962478 3.394642 2.184083 7 H 2.130453 1.090467 3.498148 3.923120 3.441050 8 H 3.442579 3.922822 2.188004 1.090160 2.129946 9 H 2.183977 3.392853 3.469265 2.133604 1.089463 10 C 4.221059 3.781967 1.346251 2.443612 3.676528 11 H 4.878088 4.663108 2.137291 2.701201 4.043265 12 H 4.920322 4.220392 2.143586 3.453437 4.600681 13 C 3.673446 2.440549 2.484987 3.777992 4.214335 14 H 4.601410 3.453492 2.773375 4.219872 4.917579 15 H 4.042516 2.701134 3.486200 4.661804 4.874132 16 C 2.468026 1.472221 1.486705 2.524881 2.871639 17 S 5.119983 4.625322 3.146990 3.919638 4.803055 18 O 5.015932 4.877650 3.513892 3.744615 4.481881 19 O 5.166551 4.351730 3.446780 4.515447 5.234361 6 7 8 9 10 6 H 0.000000 7 H 2.494419 0.000000 8 H 4.305861 5.013134 0.000000 9 H 2.458462 4.305794 2.491843 0.000000 10 C 5.307360 4.658883 2.640905 4.574662 0.000000 11 H 5.936423 5.612504 2.438528 4.763792 1.079935 12 H 6.003334 4.923235 3.720814 5.560877 1.080516 13 C 4.571649 2.636378 4.656279 5.301324 2.941315 14 H 5.561170 3.718212 4.924356 6.001100 2.701643 15 H 4.763337 2.436130 5.611943 5.933194 4.022110 16 C 3.469415 2.186641 3.497690 3.959616 2.487492 17 S 6.065684 5.282786 4.146959 5.608400 2.847974 18 O 5.854456 5.637740 3.799706 5.066856 3.481071 19 O 6.073533 4.749240 5.009014 6.168083 3.302183 11 12 13 14 15 11 H 0.000000 12 H 1.801839 0.000000 13 C 4.021135 2.702670 0.000000 14 H 3.724984 2.090273 1.081912 0.000000 15 H 5.101923 3.725685 1.080864 1.800575 0.000000 16 C 3.486289 2.773491 1.344114 2.144804 2.138167 17 S 3.210857 2.940382 3.698316 3.429824 4.483419 18 O 3.597575 3.933079 4.627010 4.588069 5.407160 19 O 3.992560 3.054175 2.956220 2.647739 3.508188 16 17 18 19 16 C 0.000000 17 S 3.591041 0.000000 18 O 4.154857 1.408385 0.000000 19 O 3.309680 1.410442 2.627123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004117 0.7065817 0.6126701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5022803857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 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) = -0.123876772555E-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=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200173 -0.000040833 0.000120297 2 6 0.000344843 0.000021747 0.000179724 3 6 0.000119505 0.000108287 0.000011454 4 6 -0.000057513 0.000039465 -0.000101692 5 6 -0.000008852 -0.000021448 -0.000068391 6 1 0.000019033 -0.000009896 0.000018464 7 1 0.000039605 -0.000011262 0.000031199 8 1 -0.000016261 0.000015700 -0.000022205 9 1 -0.000015594 0.000001751 -0.000011752 10 6 0.000159309 0.000202429 0.000082124 11 1 0.000006550 0.000020851 0.000005962 12 1 0.000024219 0.000019207 0.000011036 13 6 0.000309064 0.000149112 0.000036586 14 1 0.000025739 0.000017724 -0.000005593 15 1 0.000034806 0.000006481 0.000011572 16 6 0.000260035 0.000096609 0.000069046 17 16 -0.000583615 -0.000344613 -0.000204544 18 8 -0.000115364 -0.000036226 -0.000199382 19 8 -0.000745682 -0.000235084 0.000036096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745682 RMS 0.000172972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013663744 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.64063 # 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 2.902735 0.128411 -0.741390 2 6 0 2.175676 1.205363 -0.386915 3 6 0 0.629493 -0.254229 0.977236 4 6 0 1.466124 -1.379898 0.528319 5 6 0 2.532928 -1.202381 -0.274831 6 1 0 3.779518 0.208822 -1.381546 7 1 0 2.437231 2.207342 -0.728563 8 1 0 1.177181 -2.370396 0.880294 9 1 0 3.150895 -2.037096 -0.603884 10 6 0 -0.410371 -0.472544 1.803701 11 1 0 -0.667997 -1.450245 2.183052 12 1 0 -1.031706 0.314357 2.206480 13 6 0 0.246975 2.189586 0.739257 14 1 0 -0.658975 2.175925 1.330533 15 1 0 0.485289 3.174474 0.363217 16 6 0 0.981817 1.097427 0.467892 17 16 0 -2.199731 -0.357637 -0.424412 18 8 0 -1.842547 -1.458062 -1.227277 19 8 0 -2.203356 1.048743 -0.527828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.875364 2.526262 0.000000 4 C 2.439469 2.832789 1.472619 0.000000 5 C 1.457889 2.436683 2.467738 1.347084 0.000000 6 H 1.088584 2.134173 3.962439 3.394615 2.184101 7 H 2.130449 1.090456 3.498142 3.923148 3.441110 8 H 3.442590 3.922865 2.188041 1.090165 2.129935 9 H 2.184013 3.392886 3.469298 2.133600 1.089453 10 C 4.220817 3.781773 1.346113 2.443588 3.676406 11 H 4.877975 4.662989 2.137271 2.701400 4.043334 12 H 4.919790 4.219821 2.143341 3.453386 4.600436 13 C 3.673393 2.440665 2.484993 3.777835 4.214190 14 H 4.601191 3.453529 2.773196 4.219416 4.917153 15 H 4.042610 2.701389 3.486233 4.661716 4.874093 16 C 2.468052 1.472292 1.486788 2.524945 2.871707 17 S 5.135355 4.646348 3.159084 3.923162 4.809785 18 O 5.026995 4.893481 3.524212 3.746402 4.485233 19 O 5.192762 4.384096 3.462367 4.525353 5.250138 6 7 8 9 10 6 H 0.000000 7 H 2.494435 0.000000 8 H 4.305861 5.013166 0.000000 9 H 2.458469 4.305823 2.491871 0.000000 10 C 5.307092 4.658646 2.640993 4.574593 0.000000 11 H 5.936266 5.612298 2.438963 4.763963 1.079898 12 H 6.002744 4.922539 3.721001 5.560722 1.080510 13 C 4.571662 2.636670 4.656030 5.301096 2.941443 14 H 5.561033 3.718515 4.923740 6.000552 2.701866 15 H 4.763531 2.436679 5.611744 5.933060 4.022181 16 C 3.469462 2.186697 3.497720 3.959651 2.487445 17 S 6.081808 5.307828 4.142100 5.610881 2.859982 18 O 5.865996 5.656890 3.793806 5.065409 3.494166 19 O 6.101563 4.787242 5.010124 6.180306 3.311364 11 12 13 14 15 11 H 0.000000 12 H 1.801848 0.000000 13 C 4.021206 2.702638 0.000000 14 H 3.725048 2.090848 1.081915 0.000000 15 H 5.101950 3.725474 1.080834 1.800595 0.000000 16 C 3.486302 2.773114 1.344040 2.144646 2.138134 17 S 3.215411 2.955917 3.718715 3.445677 4.506162 18 O 3.606934 3.948369 4.640980 4.598814 5.422995 19 O 3.993888 3.064070 2.985155 2.666299 3.541398 16 17 18 19 16 C 0.000000 17 S 3.610493 0.000000 18 O 4.169071 1.408229 0.000000 19 O 3.337537 1.410181 2.627448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991073 0.7024511 0.6090281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1923524839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000533 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124715759367E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193301 -0.000038611 0.000122867 2 6 0.000321562 0.000019517 0.000171219 3 6 0.000106125 0.000097361 0.000001617 4 6 -0.000054578 0.000036856 -0.000100843 5 6 -0.000002906 -0.000015179 -0.000059329 6 1 0.000017994 -0.000009568 0.000019534 7 1 0.000036201 -0.000012356 0.000030350 8 1 -0.000014861 0.000016633 -0.000022249 9 1 -0.000013695 0.000002732 -0.000010277 10 6 0.000141110 0.000183294 0.000063447 11 1 0.000005416 0.000019215 0.000004083 12 1 0.000022392 0.000016830 0.000009196 13 6 0.000272339 0.000131988 0.000012806 14 1 0.000023175 0.000015729 -0.000008584 15 1 0.000030597 0.000005162 0.000008833 16 6 0.000236655 0.000087123 0.000055032 17 16 -0.000536810 -0.000312556 -0.000169131 18 8 -0.000109483 -0.000022821 -0.000181908 19 8 -0.000674532 -0.000221350 0.000053336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674532 RMS 0.000157643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015595205 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90625 # 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 2.910894 0.127259 -0.736716 2 6 0 2.188221 1.206437 -0.380093 3 6 0 0.633343 -0.250268 0.977240 4 6 0 1.464089 -1.378685 0.524172 5 6 0 2.532826 -1.203609 -0.276903 6 1 0 3.790176 0.205832 -1.373683 7 1 0 2.456014 2.208485 -0.716631 8 1 0 1.169135 -2.369092 0.871396 9 1 0 3.146405 -2.040300 -0.609105 10 6 0 -0.405037 -0.465495 1.806170 11 1 0 -0.665740 -1.442535 2.185020 12 1 0 -1.023000 0.323367 2.210289 13 6 0 0.257465 2.194587 0.739360 14 1 0 -0.651111 2.182389 1.326639 15 1 0 0.500048 3.179374 0.365876 16 6 0 0.990689 1.100934 0.469980 17 16 0 -2.207620 -0.362693 -0.426628 18 8 0 -1.845713 -1.458980 -1.232780 19 8 0 -2.222947 1.043661 -0.525995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.875311 2.526260 0.000000 4 C 2.439458 2.832829 1.472662 0.000000 5 C 1.457935 2.436744 2.467746 1.347061 0.000000 6 H 1.088594 2.134172 3.962381 3.394588 2.184120 7 H 2.130451 1.090445 3.498113 3.923174 3.441169 8 H 3.442604 3.922904 2.188080 1.090170 2.129929 9 H 2.184048 3.392914 3.469321 2.133598 1.089444 10 C 4.220548 3.781546 1.345987 2.443576 3.676281 11 H 4.877818 4.662827 2.137253 2.701604 4.043387 12 H 4.919230 4.219222 2.143114 3.453343 4.600182 13 C 3.673327 2.440786 2.484992 3.777634 4.214000 14 H 4.600965 3.453582 2.773035 4.218918 4.916684 15 H 4.042684 2.701644 3.486255 4.661580 4.874001 16 C 2.468065 1.472358 1.486861 2.524985 2.871748 17 S 5.151252 4.667736 3.170892 3.926539 4.816782 18 O 5.038606 4.909598 3.534245 3.748082 4.488933 19 O 5.219246 4.416582 3.477407 4.534848 5.265895 6 7 8 9 10 6 H 0.000000 7 H 2.494459 0.000000 8 H 4.305865 5.013193 0.000000 9 H 2.458481 4.305854 2.491904 0.000000 10 C 5.306784 4.658359 2.641117 4.574527 0.000000 11 H 5.936048 5.612030 2.439443 4.764127 1.079861 12 H 6.002111 4.921795 3.721213 5.560561 1.080506 13 C 4.571668 2.636991 4.655722 5.300811 2.941603 14 H 5.560895 3.718852 4.923060 5.999945 2.702183 15 H 4.763713 2.437263 5.611480 5.932857 4.022275 16 C 3.469499 2.186754 3.497722 3.959657 2.487399 17 S 6.098663 5.333343 4.136784 5.613666 2.871456 18 O 5.878324 5.676404 3.787502 5.064399 3.506819 19 O 6.130105 4.825540 5.010570 6.192549 3.319841 11 12 13 14 15 11 H 0.000000 12 H 1.801855 0.000000 13 C 4.021306 2.702719 0.000000 14 H 3.725199 2.091675 1.081922 0.000000 15 H 5.101999 3.725360 1.080806 1.800614 0.000000 16 C 3.486310 2.772766 1.343972 2.144509 2.138102 17 S 3.219341 2.971084 3.738430 3.460362 4.528329 18 O 3.615794 3.963376 4.654164 4.608391 5.438071 19 O 3.994455 3.073427 3.013005 2.683211 3.573710 16 17 18 19 16 C 0.000000 17 S 3.629779 0.000000 18 O 4.183028 1.408085 0.000000 19 O 3.364923 1.409944 2.627749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982827 0.6983528 0.6053799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8917990132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000531 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) = -0.125481345425E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-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 0.000186487 -0.000036818 0.000124930 2 6 0.000299386 0.000017677 0.000163819 3 6 0.000094291 0.000087039 -0.000006701 4 6 -0.000050893 0.000034251 -0.000099811 5 6 0.000002506 -0.000009356 -0.000051204 6 1 0.000016772 -0.000009330 0.000020595 7 1 0.000032878 -0.000013485 0.000029695 8 1 -0.000013368 0.000017605 -0.000022286 9 1 -0.000011923 0.000003619 -0.000008998 10 6 0.000125512 0.000165386 0.000047834 11 1 0.000004536 0.000017678 0.000002562 12 1 0.000020749 0.000014599 0.000007574 13 6 0.000237894 0.000115599 -0.000009247 14 1 0.000021024 0.000013781 -0.000011584 15 1 0.000026638 0.000003962 0.000006346 16 6 0.000214934 0.000078552 0.000042227 17 16 -0.000494258 -0.000282550 -0.000138587 18 8 -0.000104589 -0.000010673 -0.000165577 19 8 -0.000608576 -0.000207536 0.000068412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608576 RMS 0.000143741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017898881 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.17187 # 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 2.919524 0.126166 -0.731521 2 6 0 2.201060 1.207499 -0.372965 3 6 0 0.637081 -0.246371 0.976892 4 6 0 1.461986 -1.377464 0.519715 5 6 0 2.532966 -1.204758 -0.278841 6 1 0 3.801604 0.202943 -1.364843 7 1 0 2.475226 2.209601 -0.704129 8 1 0 1.160831 -2.367769 0.861880 9 1 0 3.142240 -2.043356 -0.614113 10 6 0 -0.399850 -0.458559 1.808225 11 1 0 -0.663667 -1.434955 2.186478 12 1 0 -1.014325 0.332244 2.213861 13 6 0 0.267446 2.199381 0.738508 14 1 0 -0.644058 2.188583 1.321281 15 1 0 0.514247 3.184025 0.367498 16 6 0 0.999459 1.104352 0.471746 17 16 0 -2.215581 -0.367722 -0.428569 18 8 0 -1.849015 -1.459636 -1.238309 19 8 0 -2.242290 1.038552 -0.523512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.875240 2.526239 0.000000 4 C 2.439449 2.832868 1.472701 0.000000 5 C 1.457980 2.436802 2.467742 1.347040 0.000000 6 H 1.088603 2.134173 3.962299 3.394563 2.184139 7 H 2.130458 1.090433 3.498057 3.923197 3.441228 8 H 3.442622 3.922941 2.188120 1.090173 2.129928 9 H 2.184082 3.392938 3.469334 2.133597 1.089435 10 C 4.220244 3.781280 1.345869 2.443579 3.676148 11 H 4.877610 4.662615 2.137236 2.701816 4.043421 12 H 4.918629 4.218583 2.142902 3.453310 4.599914 13 C 3.673244 2.440915 2.484988 3.777382 4.213756 14 H 4.600726 3.453649 2.772890 4.218366 4.916160 15 H 4.042734 2.701903 3.486269 4.661391 4.873848 16 C 2.468066 1.472421 1.486924 2.525003 2.871761 17 S 5.167689 4.689471 3.182409 3.929799 4.824080 18 O 5.050799 4.926007 3.543981 3.749684 4.493028 19 O 5.245955 4.449109 3.491850 4.543910 5.281607 6 7 8 9 10 6 H 0.000000 7 H 2.494494 0.000000 8 H 4.305872 5.013216 0.000000 9 H 2.458498 4.305886 2.491944 0.000000 10 C 5.306426 4.658010 2.641283 4.574463 0.000000 11 H 5.935760 5.611688 2.439979 4.764284 1.079827 12 H 6.001418 4.920985 3.721455 5.560391 1.080504 13 C 4.571665 2.637346 4.655343 5.300457 2.941807 14 H 5.560750 3.719228 4.922298 5.999259 2.702612 15 H 4.763882 2.437893 5.611141 5.932573 4.022399 16 C 3.469526 2.186811 3.497695 3.959630 2.487354 17 S 6.116272 5.359309 4.131054 5.616799 2.882426 18 O 5.891492 5.696289 3.780829 5.063890 3.519035 19 O 6.159118 4.864045 5.010346 6.204800 3.327601 11 12 13 14 15 11 H 0.000000 12 H 1.801861 0.000000 13 C 4.021442 2.702926 0.000000 14 H 3.725450 2.092795 1.081934 0.000000 15 H 5.102074 3.725352 1.080779 1.800633 0.000000 16 C 3.486313 2.772443 1.343910 2.144391 2.138069 17 S 3.222716 2.985867 3.757328 3.473666 4.549791 18 O 3.624200 3.978067 4.666436 4.616593 5.452267 19 O 3.994288 3.082203 3.039572 2.698181 3.604921 16 17 18 19 16 C 0.000000 17 S 3.648843 0.000000 18 O 4.196681 1.407951 0.000000 19 O 3.391726 1.409729 2.628031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979586 0.6942896 0.6017330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6012394248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000529 0.000268 0.000081 Rot= 1.000000 0.000006 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) = -0.126180675458E-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179875 -0.000035452 0.000126662 2 6 0.000278263 0.000016246 0.000157526 3 6 0.000083827 0.000077319 -0.000013753 4 6 -0.000046594 0.000031636 -0.000098775 5 6 0.000007470 -0.000003919 -0.000043836 6 1 0.000015369 -0.000009185 0.000021695 7 1 0.000029624 -0.000014646 0.000029227 8 1 -0.000011798 0.000018619 -0.000022339 9 1 -0.000010254 0.000004414 -0.000007881 10 6 0.000112204 0.000148666 0.000034824 11 1 0.000003869 0.000016220 0.000001348 12 1 0.000019280 0.000012525 0.000006146 13 6 0.000205734 0.000099773 -0.000029813 14 1 0.000019364 0.000011864 -0.000014626 15 1 0.000022921 0.000002879 0.000004070 16 6 0.000194747 0.000071020 0.000030458 17 16 -0.000455625 -0.000254667 -0.000112117 18 8 -0.000100594 0.000000387 -0.000150428 19 8 -0.000547680 -0.000193698 0.000081611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547680 RMS 0.000131201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020650947 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.43747 # 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 2.928636 0.125142 -0.725769 2 6 0 2.214176 1.208547 -0.365507 3 6 0 0.640706 -0.242567 0.976185 4 6 0 1.459841 -1.376246 0.514940 5 6 0 2.533377 -1.205822 -0.280638 6 1 0 3.813826 0.200178 -1.354960 7 1 0 2.494838 2.210692 -0.691006 8 1 0 1.152310 -2.366438 0.851724 9 1 0 3.138452 -2.046245 -0.618904 10 6 0 -0.394789 -0.451775 1.809882 11 1 0 -0.661728 -1.427546 2.187464 12 1 0 -1.005682 0.340936 2.217195 13 6 0 0.276819 2.203921 0.736594 14 1 0 -0.637954 2.194426 1.314276 15 1 0 0.527766 3.188386 0.367972 16 6 0 1.008084 1.107657 0.473159 17 16 0 -2.223611 -0.372695 -0.430228 18 8 0 -1.852477 -1.460009 -1.243851 19 8 0 -2.261307 1.033450 -0.520339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.875149 2.526198 0.000000 4 C 2.439444 2.832908 1.472738 0.000000 5 C 1.458025 2.436857 2.467725 1.347022 0.000000 6 H 1.088611 2.134176 3.962190 3.394538 2.184160 7 H 2.130471 1.090419 3.497972 3.923219 3.441287 8 H 3.442643 3.922975 2.188163 1.090174 2.129934 9 H 2.184116 3.392959 3.469337 2.133597 1.089426 10 C 4.219895 3.780964 1.345760 2.443598 3.676005 11 H 4.877343 4.662346 2.137219 2.702039 4.043436 12 H 4.917974 4.217889 2.142703 3.453287 4.599627 13 C 3.673140 2.441054 2.484978 3.777071 4.213450 14 H 4.600466 3.453733 2.772762 4.217745 4.915564 15 H 4.042760 2.702171 3.486275 4.661140 4.873626 16 C 2.468053 1.472480 1.486978 2.524996 2.871744 17 S 5.184673 4.711525 3.193626 3.932972 4.831709 18 O 5.063610 4.942706 3.553405 3.751241 4.497566 19 O 5.272829 4.481582 3.505636 4.552513 5.297243 6 7 8 9 10 6 H 0.000000 7 H 2.494541 0.000000 8 H 4.305885 5.013234 0.000000 9 H 2.458521 4.305920 2.491993 0.000000 10 C 5.306007 4.657587 2.641499 4.574399 0.000000 11 H 5.935388 5.611263 2.440584 4.764436 1.079793 12 H 6.000648 4.920088 3.721736 5.560210 1.080503 13 C 4.571652 2.637744 4.654881 5.300021 2.942062 14 H 5.560593 3.719652 4.921430 5.998476 2.703171 15 H 4.764040 2.438584 5.610716 5.932197 4.022559 16 C 3.469543 2.186871 3.497635 3.959566 2.487310 17 S 6.134652 5.385690 4.124955 5.620328 2.892911 18 O 5.905553 5.716540 3.773830 5.063951 3.530818 19 O 6.188552 4.902646 5.009448 6.217043 3.334623 11 12 13 14 15 11 H 0.000000 12 H 1.801865 0.000000 13 C 4.021622 2.703276 0.000000 14 H 3.725815 2.094256 1.081951 0.000000 15 H 5.102183 3.725461 1.080753 1.800653 0.000000 16 C 3.486311 2.772143 1.343853 2.144292 2.138037 17 S 3.225601 3.000245 3.775258 3.485357 4.570393 18 O 3.632197 3.992406 4.677654 4.623200 5.465446 19 O 3.993413 3.090350 3.064632 2.710895 3.634800 16 17 18 19 16 C 0.000000 17 S 3.667616 0.000000 18 O 4.209969 1.407826 0.000000 19 O 3.417816 1.409534 2.628297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981588 0.6902662 0.5980969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3214674045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000525 0.000260 0.000056 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) = -0.126820687106E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.17D-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 0.000173620 -0.000034471 0.000128236 2 6 0.000258107 0.000015236 0.000152312 3 6 0.000074555 0.000068205 -0.000019757 4 6 -0.000041740 0.000029011 -0.000097864 5 6 0.000012010 0.000001146 -0.000037079 6 1 0.000013775 -0.000009127 0.000022876 7 1 0.000026420 -0.000015830 0.000028934 8 1 -0.000010167 0.000019666 -0.000022429 9 1 -0.000008672 0.000005104 -0.000006910 10 6 0.000100909 0.000133108 0.000024004 11 1 0.000003375 0.000014828 0.000000394 12 1 0.000017971 0.000010608 0.000004893 13 6 0.000175899 0.000084314 -0.000049086 14 1 0.000018275 0.000009956 -0.000017745 15 1 0.000019449 0.000001906 0.000001977 16 6 0.000175992 0.000064710 0.000019588 17 16 -0.000420650 -0.000228921 -0.000089101 18 8 -0.000097419 0.000010507 -0.000136462 19 8 -0.000491708 -0.000179955 0.000093218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491708 RMS 0.000119978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023946389 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.70306 # 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 2.938237 0.124200 -0.719426 2 6 0 2.227539 1.209581 -0.357698 3 6 0 0.644214 -0.238886 0.975109 4 6 0 1.457682 -1.375044 0.509843 5 6 0 2.534093 -1.206793 -0.282279 6 1 0 3.826861 0.197565 -1.343968 7 1 0 2.514801 2.211762 -0.677224 8 1 0 1.143622 -2.365114 0.840913 9 1 0 3.135098 -2.048943 -0.623462 10 6 0 -0.389838 -0.445193 1.811151 11 1 0 -0.659868 -1.420356 2.188011 12 1 0 -0.997074 0.349383 2.220294 13 6 0 0.285476 2.208151 0.733507 14 1 0 -0.632942 2.199830 1.305440 15 1 0 0.540468 3.192406 0.367180 16 6 0 1.016515 1.110822 0.474185 17 16 0 -2.231700 -0.377581 -0.431596 18 8 0 -1.856118 -1.460073 -1.249394 19 8 0 -2.279906 1.028394 -0.516440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.875034 2.526134 0.000000 4 C 2.439442 2.832948 1.472772 0.000000 5 C 1.458071 2.436909 2.467693 1.347006 0.000000 6 H 1.088618 2.134182 3.962051 3.394514 2.184183 7 H 2.130492 1.090405 3.497853 3.923240 3.441348 8 H 3.442671 3.923008 2.188210 1.090174 2.129947 9 H 2.184150 3.392974 3.469328 2.133599 1.089417 10 C 4.219491 3.780588 1.345657 2.443636 3.675847 11 H 4.877007 4.662009 2.137202 2.702280 4.043430 12 H 4.917248 4.217122 2.142515 3.453276 4.599314 13 C 3.673010 2.441204 2.484965 3.776689 4.213067 14 H 4.600178 3.453835 2.772649 4.217037 4.914879 15 H 4.042759 2.702454 3.486274 4.660819 4.873324 16 C 2.468024 1.472537 1.487025 2.524962 2.871693 17 S 5.202199 4.733852 3.204519 3.936087 4.839697 18 O 5.077068 4.959680 3.562495 3.752787 4.502600 19 O 5.299791 4.513877 3.518692 4.560629 5.312765 6 7 8 9 10 6 H 0.000000 7 H 2.494602 0.000000 8 H 4.305903 5.013249 0.000000 9 H 2.458549 4.305957 2.492055 0.000000 10 C 5.305512 4.657075 2.641772 4.574334 0.000000 11 H 5.934920 5.610738 2.441274 4.764585 1.079760 12 H 5.999780 4.919078 3.722065 5.560015 1.080502 13 C 4.571626 2.638193 4.654320 5.299486 2.942379 14 H 5.560420 3.720132 4.920434 5.997571 2.703884 15 H 4.764187 2.439351 5.610191 5.931713 4.022766 16 C 3.469548 2.186933 3.497539 3.959462 2.487265 17 S 6.153810 5.412421 4.118539 5.624303 2.902920 18 O 5.920553 5.737132 3.766553 5.064662 3.542159 19 O 6.218334 4.941197 5.007878 6.229263 3.340882 11 12 13 14 15 11 H 0.000000 12 H 1.801867 0.000000 13 C 4.021855 2.703791 0.000000 14 H 3.726312 2.096116 1.081974 0.000000 15 H 5.102333 3.725700 1.080729 1.800674 0.000000 16 C 3.486304 2.771863 1.343799 2.144208 2.138004 17 S 3.228060 3.014183 3.792050 3.495192 4.589963 18 O 3.639827 4.006347 4.687663 4.627982 5.477453 19 O 3.991860 3.097809 3.087941 2.721029 3.663091 16 17 18 19 16 C 0.000000 17 S 3.686011 0.000000 18 O 4.222824 1.407709 0.000000 19 O 3.443039 1.409357 2.628552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989088 0.6862898 0.5944836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0534703446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127408181024E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.28D-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 0.000167798 -0.000033843 0.000129740 2 6 0.000238859 0.000014659 0.000148173 3 6 0.000066382 0.000059715 -0.000024900 4 6 -0.000036424 0.000026393 -0.000097179 5 6 0.000016177 0.000005860 -0.000030792 6 1 0.000011982 -0.000009149 0.000024167 7 1 0.000023274 -0.000017007 0.000028808 8 1 -0.000008484 0.000020729 -0.000022560 9 1 -0.000007166 0.000005682 -0.000006061 10 6 0.000091348 0.000118690 0.000015002 11 1 0.000003026 0.000013485 -0.000000340 12 1 0.000016798 0.000008857 0.000003788 13 6 0.000148469 0.000069006 -0.000067243 14 1 0.000017828 0.000008035 -0.000020971 15 1 0.000016227 0.000001034 0.000000032 16 6 0.000158524 0.000059783 0.000009537 17 16 -0.000389131 -0.000205344 -0.000068989 18 8 -0.000094981 0.000019773 -0.000123706 19 8 -0.000440505 -0.000166357 0.000103495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440505 RMS 0.000110039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027878347 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 7.96864 # 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 2.948323 0.123354 -0.712459 2 6 0 2.241107 1.210599 -0.349528 3 6 0 0.647599 -0.235366 0.973657 4 6 0 1.455543 -1.373873 0.504424 5 6 0 2.535148 -1.207662 -0.283748 6 1 0 3.840711 0.195136 -1.331808 7 1 0 2.535044 2.212816 -0.662754 8 1 0 1.134829 -2.363813 0.829440 9 1 0 3.132245 -2.051424 -0.627768 10 6 0 -0.384982 -0.438865 1.812044 11 1 0 -0.658038 -1.413440 2.188153 12 1 0 -0.988513 0.357517 2.223151 13 6 0 0.293305 2.212012 0.729140 14 1 0 -0.629157 2.204700 1.294601 15 1 0 0.552207 3.196033 0.365005 16 6 0 1.024693 1.113817 0.474786 17 16 0 -2.239833 -0.382342 -0.432661 18 8 0 -1.859957 -1.459802 -1.254918 19 8 0 -2.297981 1.023431 -0.511782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.874891 2.526044 0.000000 4 C 2.439444 2.832991 1.472805 0.000000 5 C 1.458119 2.436960 2.467645 1.346993 0.000000 6 H 1.088624 2.134190 3.961876 3.394490 2.184208 7 H 2.130521 1.090389 3.497696 3.923259 3.441412 8 H 3.442704 3.923039 2.188260 1.090171 2.129969 9 H 2.184185 3.392984 3.469308 2.133604 1.089408 10 C 4.219019 3.780141 1.345559 2.443694 3.675670 11 H 4.876590 4.661593 2.137183 2.702543 4.043400 12 H 4.916433 4.216263 2.142337 3.453280 4.598969 13 C 3.672849 2.441370 2.484948 3.776224 4.212597 14 H 4.599853 3.453956 2.772549 4.216224 4.914085 15 H 4.042729 2.702756 3.486266 4.660418 4.872932 16 C 2.467979 1.472591 1.487066 2.524899 2.871605 17 S 5.220247 4.756385 3.215058 3.939171 4.848069 18 O 5.091189 4.976897 3.571222 3.754359 4.508181 19 O 5.326736 4.545842 3.530940 4.568226 5.328125 6 7 8 9 10 6 H 0.000000 7 H 2.494680 0.000000 8 H 4.305927 5.013260 0.000000 9 H 2.458583 4.305998 2.492130 0.000000 10 C 5.304926 4.656456 2.642112 4.574267 0.000000 11 H 5.934340 5.610096 2.442065 4.764734 1.079729 12 H 5.998792 4.917930 3.722452 5.559801 1.080502 13 C 4.571584 2.638705 4.653643 5.298837 2.942771 14 H 5.560223 3.720681 4.919282 5.996519 2.704775 15 H 4.764327 2.440214 5.609549 5.931105 4.023025 16 C 3.469541 2.186997 3.497402 3.959312 2.487220 17 S 6.173731 5.439414 4.111870 5.628776 2.912450 18 O 5.936526 5.758021 3.759060 5.066104 3.553044 19 O 6.248364 4.979514 5.005645 6.241438 3.346347 11 12 13 14 15 11 H 0.000000 12 H 1.801868 0.000000 13 C 4.022148 2.704492 0.000000 14 H 3.726957 2.098435 1.082005 0.000000 15 H 5.102530 3.726084 1.080705 1.800697 0.000000 16 C 3.486293 2.771600 1.343747 2.144141 2.137971 17 S 3.230156 3.027628 3.807524 3.502927 4.608310 18 O 3.647122 4.019830 4.696301 4.630712 5.488122 19 O 3.989662 3.104514 3.109240 2.728258 3.689516 16 17 18 19 16 C 0.000000 17 S 3.703927 0.000000 18 O 4.235162 1.407598 0.000000 19 O 3.467224 1.409198 2.628795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002331 0.6823709 0.5909080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7984251997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 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) = -0.127949848230E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-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 0.000162499 -0.000033481 0.000131283 2 6 0.000220451 0.000014505 0.000145063 3 6 0.000059163 0.000051881 -0.000029329 4 6 -0.000030676 0.000023789 -0.000096796 5 6 0.000019976 0.000010211 -0.000024859 6 1 0.000009986 -0.000009232 0.000025585 7 1 0.000020178 -0.000018143 0.000028821 8 1 -0.000006769 0.000021769 -0.000022732 9 1 -0.000005729 0.000006131 -0.000005315 10 6 0.000083274 0.000105380 0.000007474 11 1 0.000002785 0.000012183 -0.000000901 12 1 0.000015744 0.000007281 0.000002816 13 6 0.000123551 0.000053631 -0.000084424 14 1 0.000018084 0.000006069 -0.000024324 15 1 0.000013257 0.000000249 -0.000001792 16 6 0.000142222 0.000056437 0.000000235 17 16 -0.000360900 -0.000183918 -0.000051357 18 8 -0.000093218 0.000028279 -0.000112148 19 8 -0.000393879 -0.000153020 0.000112701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393879 RMS 0.000101361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032540432 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 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 2.958877 0.122621 -0.704847 2 6 0 2.254818 1.211599 -0.340994 3 6 0 0.650851 -0.232044 0.971821 4 6 0 1.453462 -1.372749 0.498692 5 6 0 2.536576 -1.208420 -0.285027 6 1 0 3.855357 0.192926 -1.318437 7 1 0 2.555463 2.213856 -0.647594 8 1 0 1.126006 -2.362554 0.817318 9 1 0 3.129961 -2.053662 -0.631794 10 6 0 -0.380216 -0.432852 1.812567 11 1 0 -0.656192 -1.406861 2.187923 12 1 0 -0.980021 0.365264 2.225757 13 6 0 0.300196 2.215443 0.723399 14 1 0 -0.626718 2.208939 1.281617 15 1 0 0.562839 3.199213 0.361337 16 6 0 1.032554 1.116609 0.474928 17 16 0 -2.247986 -0.386940 -0.433413 18 8 0 -1.864008 -1.459175 -1.260404 19 8 0 -2.315414 1.018610 -0.506341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.874715 2.525925 0.000000 4 C 2.439450 2.833037 1.472836 0.000000 5 C 1.458169 2.437009 2.467578 1.346981 0.000000 6 H 1.088629 2.134202 3.961659 3.394466 2.184236 7 H 2.130559 1.090371 3.497496 3.923279 3.441480 8 H 3.442746 3.923069 2.188314 1.090166 2.130000 9 H 2.184219 3.392988 3.469274 2.133610 1.089397 10 C 4.218467 3.779609 1.345465 2.443777 3.675471 11 H 4.876080 4.661087 2.137162 2.702833 4.043344 12 H 4.915509 4.215291 2.142166 3.453300 4.598584 13 C 3.672652 2.441553 2.484928 3.775665 4.212026 14 H 4.599484 3.454099 2.772464 4.215283 4.913161 15 H 4.042668 2.703085 3.486253 4.659927 4.872438 16 C 2.467914 1.472644 1.487100 2.524804 2.871476 17 S 5.238774 4.779028 3.225203 3.942253 4.856839 18 O 5.105971 4.994304 3.579552 3.755995 4.514353 19 O 5.353535 4.577292 3.542291 4.575272 5.343262 6 7 8 9 10 6 H 0.000000 7 H 2.494778 0.000000 8 H 4.305959 5.013266 0.000000 9 H 2.458624 4.306043 2.492223 0.000000 10 C 5.304231 4.655713 2.642531 4.574196 0.000000 11 H 5.933629 5.609320 2.442977 4.764883 1.079698 12 H 5.997657 4.916613 3.722908 5.559565 1.080501 13 C 4.571525 2.639290 4.652832 5.298054 2.943250 14 H 5.559999 3.721310 4.917943 5.995294 2.705871 15 H 4.764460 2.441192 5.608772 5.930356 4.023347 16 C 3.469520 2.187065 3.497219 3.959112 2.487173 17 S 6.194378 5.466547 4.105022 5.633794 2.921489 18 O 5.953482 5.779136 3.751427 5.068362 3.563442 19 O 6.278509 5.017370 5.002771 6.253535 3.350980 11 12 13 14 15 11 H 0.000000 12 H 1.801867 0.000000 13 C 4.022512 2.705402 0.000000 14 H 3.727771 2.101276 1.082044 0.000000 15 H 5.102781 3.726627 1.080682 1.800723 0.000000 16 C 3.486276 2.771350 1.343697 2.144089 2.137937 17 S 3.231942 3.040515 3.821498 3.508337 4.625242 18 O 3.654109 4.032781 4.703410 4.631178 5.497291 19 O 3.986852 3.110385 3.128271 2.732283 3.713789 16 17 18 19 16 C 0.000000 17 S 3.721248 0.000000 18 O 4.246894 1.407494 0.000000 19 O 3.490184 1.409055 2.629029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021522 0.6785231 0.5873877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5576586766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128452254378E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157752 -0.000033259 0.000132893 2 6 0.000202842 0.000014750 0.000142929 3 6 0.000052808 0.000044745 -0.000033204 4 6 -0.000024540 0.000021221 -0.000096743 5 6 0.000023431 0.000014152 -0.000019162 6 1 0.000007797 -0.000009351 0.000027130 7 1 0.000017160 -0.000019179 0.000028939 8 1 -0.000005045 0.000022732 -0.000022925 9 1 -0.000004356 0.000006441 -0.000004652 10 6 0.000076433 0.000093142 0.000001110 11 1 0.000002632 0.000010918 -0.000001314 12 1 0.000014781 0.000005889 0.000001956 13 6 0.000101232 0.000038011 -0.000100737 14 1 0.000019061 0.000004036 -0.000027792 15 1 0.000010561 -0.000000468 -0.000003506 16 6 0.000126926 0.000054773 -0.000008381 17 16 -0.000335812 -0.000164584 -0.000035831 18 8 -0.000092058 0.000036087 -0.000101784 19 8 -0.000351606 -0.000140056 0.000121073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351606 RMS 0.000093919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037976606 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 8.49975 # 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 2.969862 0.122017 -0.696584 2 6 0 2.268590 1.212581 -0.332113 3 6 0 0.653958 -0.228960 0.969602 4 6 0 1.451479 -1.371688 0.492669 5 6 0 2.538407 -1.209056 -0.286093 6 1 0 3.870753 0.190966 -1.303840 7 1 0 2.575927 2.214887 -0.631766 8 1 0 1.117242 -2.361355 0.804583 9 1 0 3.128316 -2.055627 -0.635505 10 6 0 -0.375542 -0.427214 1.812724 11 1 0 -0.654293 -1.400682 2.187348 12 1 0 -0.971636 0.372551 2.228091 13 6 0 0.306055 2.218386 0.716215 14 1 0 -0.625714 2.212453 1.266393 15 1 0 0.572231 3.201894 0.356095 16 6 0 1.040033 1.119169 0.474581 17 16 0 -2.256130 -0.391335 -0.433843 18 8 0 -1.868278 -1.458170 -1.265826 19 8 0 -2.332076 1.013985 -0.500108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.874503 2.525774 0.000000 4 C 2.439460 2.833087 1.472866 0.000000 5 C 1.458222 2.437057 2.467490 1.346971 0.000000 6 H 1.088632 2.134216 3.961395 3.394440 2.184266 7 H 2.130608 1.090351 3.497246 3.923297 3.441552 8 H 3.442795 3.923098 2.188372 1.090158 2.130042 9 H 2.184255 3.392986 3.469226 2.133619 1.089386 10 C 4.217821 3.778980 1.345374 2.443887 3.675243 11 H 4.875466 4.660480 2.137138 2.703156 4.043262 12 H 4.914458 4.214186 2.142001 3.453339 4.598153 13 C 3.672415 2.441757 2.484903 3.774997 4.211339 14 H 4.599061 3.454267 2.772389 4.214196 4.912087 15 H 4.042575 2.703448 3.486234 4.659334 4.871831 16 C 2.467828 1.472695 1.487128 2.524675 2.871303 17 S 5.257713 4.801665 3.234909 3.945362 4.866013 18 O 5.121389 5.011827 3.587446 3.757735 4.521151 19 O 5.380032 4.608013 3.552655 4.581739 5.358107 6 7 8 9 10 6 H 0.000000 7 H 2.494897 0.000000 8 H 4.305998 5.013267 0.000000 9 H 2.458671 4.306093 2.492336 0.000000 10 C 5.303409 4.654826 2.643039 4.574120 0.000000 11 H 5.932772 5.608392 2.444027 4.765037 1.079669 12 H 5.996353 4.915098 3.723443 5.559302 1.080501 13 C 4.571447 2.639959 4.651866 5.297121 2.943826 14 H 5.559741 3.722031 4.916389 5.993868 2.707196 15 H 4.764590 2.442305 5.607845 5.929449 4.023739 16 C 3.469483 2.187138 3.496986 3.958856 2.487124 17 S 6.215679 5.493664 4.098087 5.639396 2.930010 18 O 5.971397 5.800374 3.743751 5.071510 3.573318 19 O 6.308600 5.054502 4.999293 6.265518 3.354739 11 12 13 14 15 11 H 0.000000 12 H 1.801866 0.000000 13 C 4.022954 2.706543 0.000000 14 H 3.728770 2.104701 1.082092 0.000000 15 H 5.103093 3.727342 1.080660 1.800752 0.000000 16 C 3.486253 2.771110 1.343648 2.144050 2.137902 17 S 3.233466 3.052759 3.833806 3.511235 4.640573 18 O 3.660802 4.045116 4.708851 4.629209 5.504808 19 O 3.983465 3.115334 3.144798 2.732860 3.735643 16 17 18 19 16 C 0.000000 17 S 3.737853 0.000000 18 O 4.257930 1.407396 0.000000 19 O 3.511723 1.408929 2.629255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046790 0.6747626 0.5839428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3325523845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000490 0.000201 -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) = -0.128921775488E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.77D-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=9.23D-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 0.000153554 -0.000033025 0.000134590 2 6 0.000186054 0.000015337 0.000141646 3 6 0.000047218 0.000038330 -0.000036643 4 6 -0.000018070 0.000018710 -0.000096987 5 6 0.000026564 0.000017647 -0.000013626 6 1 0.000005446 -0.000009472 0.000028766 7 1 0.000014251 -0.000020048 0.000029119 8 1 -0.000003343 0.000023541 -0.000023113 9 1 -0.000003049 0.000006598 -0.000004046 10 6 0.000070591 0.000081929 -0.000004379 11 1 0.000002539 0.000009686 -0.000001626 12 1 0.000013878 0.000004694 0.000001193 13 6 0.000081602 0.000022045 -0.000116242 14 1 0.000020714 0.000001930 -0.000031330 15 1 0.000008145 -0.000001141 -0.000005131 16 6 0.000112494 0.000054827 -0.000016328 17 16 -0.000313722 -0.000147228 -0.000022092 18 8 -0.000091443 0.000043240 -0.000092597 19 8 -0.000313424 -0.000127600 0.000128824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313722 RMS 0.000087682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044337315 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 8.76529 # 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 2.981221 0.121556 -0.687683 2 6 0 2.282327 1.213544 -0.322916 3 6 0 0.656910 -0.226149 0.967005 4 6 0 1.449638 -1.370706 0.486388 5 6 0 2.540662 -1.209562 -0.286924 6 1 0 3.886818 0.189290 -1.288041 7 1 0 2.596281 2.215914 -0.615327 8 1 0 1.108637 -2.360235 0.791298 9 1 0 3.127372 -2.057294 -0.638862 10 6 0 -0.370973 -0.422008 1.812517 11 1 0 -0.652316 -1.394964 2.186450 12 1 0 -0.963408 0.379307 2.230124 13 6 0 0.310813 2.220788 0.707559 14 1 0 -0.626186 2.215158 1.248902 15 1 0 0.580278 3.204033 0.349235 16 6 0 1.047068 1.121468 0.473724 17 16 0 -2.264228 -0.395488 -0.433947 18 8 0 -1.872768 -1.456778 -1.271159 19 8 0 -2.347840 1.009604 -0.493090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.874250 2.525589 0.000000 4 C 2.439474 2.833142 1.472895 0.000000 5 C 1.458278 2.437104 2.467379 1.346964 0.000000 6 H 1.088634 2.134234 3.961077 3.394412 2.184298 7 H 2.130669 1.090328 3.496942 3.923315 3.441631 8 H 3.442853 3.923126 2.188436 1.090146 2.130095 9 H 2.184291 3.392978 3.469161 2.133631 1.089375 10 C 4.217069 3.778242 1.345286 2.444028 3.674985 11 H 4.874737 4.659760 2.137111 2.703518 4.043150 12 H 4.913261 4.212928 2.141839 3.453397 4.597667 13 C 3.672133 2.441985 2.484874 3.774211 4.210526 14 H 4.598578 3.454460 2.772324 4.212944 4.910845 15 H 4.042449 2.703850 3.486210 4.658630 4.871101 16 C 2.467719 1.472746 1.487152 2.524510 2.871081 17 S 5.276974 4.824156 3.244131 3.948527 4.875582 18 O 5.137392 5.029374 3.594871 3.759623 4.528598 19 O 5.406051 4.637779 3.561949 4.587602 5.372583 6 7 8 9 10 6 H 0.000000 7 H 2.495042 0.000000 8 H 4.306044 5.013263 0.000000 9 H 2.458726 4.306148 2.492472 0.000000 10 C 5.302446 4.653778 2.643645 4.574039 0.000000 11 H 5.931752 5.607296 2.445231 4.765198 1.079640 12 H 5.994855 4.913359 3.724068 5.559009 1.080500 13 C 4.571348 2.640723 4.650732 5.296021 2.944509 14 H 5.559445 3.722854 4.914594 5.992219 2.708771 15 H 4.764720 2.443568 5.606751 5.928371 4.024207 16 C 3.469431 2.187214 3.496698 3.958539 2.487071 17 S 6.237533 5.520586 4.091170 5.645612 2.937978 18 O 5.990214 5.821613 3.736140 5.075611 3.582624 19 O 6.338440 5.090624 4.995268 6.277345 3.357579 11 12 13 14 15 11 H 0.000000 12 H 1.801866 0.000000 13 C 4.023480 2.707932 0.000000 14 H 3.729968 2.108759 1.082151 0.000000 15 H 5.103471 3.728242 1.080638 1.800786 0.000000 16 C 3.486225 2.770877 1.343598 2.144024 2.137865 17 S 3.234763 3.064264 3.844317 3.511501 4.654153 18 O 3.667204 4.056738 4.712520 4.624693 5.510560 19 O 3.979533 3.119266 3.158632 2.729833 3.754851 16 17 18 19 16 C 0.000000 17 S 3.753626 0.000000 18 O 4.268186 1.407302 0.000000 19 O 3.531663 1.408820 2.629472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078153 0.6711067 0.5805940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1243984143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129364486135E-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=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149898 -0.000032578 0.000136391 2 6 0.000170109 0.000016160 0.000141024 3 6 0.000042330 0.000032647 -0.000039774 4 6 -0.000011360 0.000016296 -0.000097470 5 6 0.000029428 0.000020624 -0.000008171 6 1 0.000003003 -0.000009550 0.000030442 7 1 0.000011493 -0.000020677 0.000029290 8 1 -0.000001701 0.000024118 -0.000023258 9 1 -0.000001812 0.000006603 -0.000003476 10 6 0.000065494 0.000071673 -0.000009256 11 1 0.000002493 0.000008496 -0.000001860 12 1 0.000013003 0.000003699 0.000000508 13 6 0.000064669 0.000005794 -0.000130928 14 1 0.000022938 -0.000000236 -0.000034836 15 1 0.000006012 -0.000001796 -0.000006681 16 6 0.000098829 0.000056435 -0.000023646 17 16 -0.000294482 -0.000131676 -0.000009883 18 8 -0.000091310 0.000049807 -0.000084539 19 8 -0.000279034 -0.000115838 0.000136122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294482 RMS 0.000082604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051150608 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 9.03081 # 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 2.992882 0.121250 -0.678177 2 6 0 2.295925 1.214489 -0.313453 3 6 0 0.659694 -0.223642 0.964044 4 6 0 1.447982 -1.369814 0.479897 5 6 0 2.543355 -1.209931 -0.287496 6 1 0 3.903443 0.187922 -1.271099 7 1 0 2.616351 2.216940 -0.598367 8 1 0 1.100298 -2.359208 0.777554 9 1 0 3.127183 -2.058643 -0.641819 10 6 0 -0.366530 -0.417281 1.811941 11 1 0 -0.650252 -1.389756 2.185247 12 1 0 -0.955402 0.385475 2.231812 13 6 0 0.314437 2.222610 0.697450 14 1 0 -0.628119 2.216991 1.229199 15 1 0 0.586918 3.205597 0.340765 16 6 0 1.053606 1.123484 0.472350 17 16 0 -2.272245 -0.399369 -0.433727 18 8 0 -1.877471 -1.454995 -1.276378 19 8 0 -2.362593 1.005511 -0.485314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.873953 2.525365 0.000000 4 C 2.439493 2.833202 1.472925 0.000000 5 C 1.458339 2.437152 2.467245 1.346958 0.000000 6 H 1.088634 2.134254 3.960702 3.394380 2.184333 7 H 2.130742 1.090302 3.496581 3.923333 3.441717 8 H 3.442921 3.923153 2.188505 1.090131 2.130160 9 H 2.184329 3.392964 3.469081 2.133646 1.089362 10 C 4.216201 3.777384 1.345199 2.444200 3.674692 11 H 4.873885 4.658921 2.137081 2.703923 4.043008 12 H 4.911904 4.211503 2.141680 3.453477 4.597122 13 C 3.671802 2.442238 2.484839 3.773297 4.209577 14 H 4.598028 3.454680 2.772267 4.211511 4.909420 15 H 4.042289 2.704295 3.486181 4.657808 4.870241 16 C 2.467586 1.472795 1.487171 2.524307 2.870810 17 S 5.296449 4.846357 3.252831 3.951780 4.885530 18 O 5.153905 5.046841 3.601795 3.761702 4.536700 19 O 5.431412 4.666369 3.570109 4.592852 5.386617 6 7 8 9 10 6 H 0.000000 7 H 2.495213 0.000000 8 H 4.306098 5.013254 0.000000 9 H 2.458786 4.306210 2.492633 0.000000 10 C 5.301328 4.652556 2.644357 4.573951 0.000000 11 H 5.930559 5.606020 2.446602 4.765366 1.079613 12 H 5.993145 4.911375 3.724789 5.558683 1.080499 13 C 4.571226 2.641587 4.649415 5.294743 2.945306 14 H 5.559107 3.723786 4.912536 5.990329 2.710610 15 H 4.764851 2.444997 5.605480 5.927110 4.024756 16 C 3.469361 2.187294 3.496352 3.958159 2.487015 17 S 6.259811 5.547121 4.084387 5.652461 2.945352 18 O 6.009840 5.842709 3.728719 5.080710 3.591310 19 O 6.367819 5.125449 4.990770 6.288972 3.359462 11 12 13 14 15 11 H 0.000000 12 H 1.801868 0.000000 13 C 4.024097 2.709580 0.000000 14 H 3.731373 2.113481 1.082220 0.000000 15 H 5.103917 3.729330 1.080617 1.800825 0.000000 16 C 3.486190 2.770645 1.343547 2.144009 2.137827 17 S 3.235854 3.074923 3.852955 3.509105 4.665880 18 O 3.673304 4.067546 4.714366 4.617605 5.514479 19 O 3.975086 3.122083 3.169662 2.723167 3.771260 16 17 18 19 16 C 0.000000 17 S 3.768467 0.000000 18 O 4.277595 1.407215 0.000000 19 O 3.549853 1.408727 2.629680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115499 0.6675723 0.5773605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9342258708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.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) = -0.129786009153E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-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=4.62D-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=9.21D-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 0.000146714 -0.000031742 0.000138239 2 6 0.000155096 0.000017097 0.000140812 3 6 0.000038074 0.000027687 -0.000042703 4 6 -0.000004483 0.000014009 -0.000098056 5 6 0.000032082 0.000023030 -0.000002738 6 1 0.000000554 -0.000009544 0.000032078 7 1 0.000008951 -0.000021000 0.000029392 8 1 -0.000000161 0.000024386 -0.000023321 9 1 -0.000000655 0.000006462 -0.000002918 10 6 0.000060917 0.000062290 -0.000013762 11 1 0.000002469 0.000007359 -0.000002056 12 1 0.000012125 0.000002905 -0.000000110 13 6 0.000050364 -0.000010517 -0.000144732 14 1 0.000025535 -0.000002419 -0.000038173 15 1 0.000004170 -0.000002446 -0.000008144 16 6 0.000085889 0.000059271 -0.000030357 17 16 -0.000277913 -0.000117703 0.000001069 18 8 -0.000091591 0.000055778 -0.000077583 19 8 -0.000248138 -0.000104904 0.000143063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277913 RMS 0.000078608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058168823 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 9.29633 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004762 0.121109 -0.668118 2 6 0 2.309275 1.215416 -0.303786 3 6 0 0.662304 -0.221459 0.960738 4 6 0 1.446555 -1.369022 0.473255 5 6 0 2.546492 -1.210159 -0.287787 6 1 0 3.920497 0.186881 -1.253115 7 1 0 2.635966 2.217971 -0.581006 8 1 0 1.092331 -2.358287 0.763467 9 1 0 3.127787 -2.059662 -0.644331 10 6 0 -0.362242 -0.413066 1.810986 11 1 0 -0.648109 -1.385095 2.183742 12 1 0 -0.947691 0.391014 2.233102 13 6 0 0.316942 2.223833 0.685957 14 1 0 -0.631434 2.217918 1.207418 15 1 0 0.592145 3.206573 0.330747 16 6 0 1.059610 1.125206 0.470464 17 16 0 -2.280147 -0.402955 -0.433193 18 8 0 -1.882375 -1.452831 -1.281460 19 8 0 -2.376252 1.001735 -0.476825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.873610 2.525103 0.000000 4 C 2.439515 2.833267 1.472954 0.000000 5 C 1.458403 2.437200 2.467085 1.346953 0.000000 6 H 1.088631 2.134279 3.960267 3.394345 2.184370 7 H 2.130828 1.090272 3.496160 3.923351 3.441811 8 H 3.442998 3.923179 2.188579 1.090111 2.130238 9 H 2.184368 3.392944 3.468983 2.133664 1.089349 10 C 4.215212 3.776403 1.345113 2.444406 3.674362 11 H 4.872907 4.657958 2.137047 2.704374 4.042837 12 H 4.910378 4.209902 2.141522 3.453578 4.596515 13 C 3.671422 2.442517 2.484800 3.772251 4.208488 14 H 4.597408 3.454927 2.772213 4.209890 4.907807 15 H 4.042095 2.704787 3.486146 4.656866 4.869248 16 C 2.467427 1.472843 1.487188 2.524066 2.870487 17 S 5.316022 4.868128 3.260981 3.955154 4.895831 18 O 5.170840 5.064121 3.608202 3.764017 4.545452 19 O 5.455951 4.693588 3.577095 4.597499 5.400150 6 7 8 9 10 6 H 0.000000 7 H 2.495411 0.000000 8 H 4.306159 5.013238 0.000000 9 H 2.458854 4.306279 2.492820 0.000000 10 C 5.300048 4.651153 2.645178 4.573856 0.000000 11 H 5.929187 5.604557 2.448146 4.765545 1.079587 12 H 5.991213 4.909132 3.725611 5.558323 1.080499 13 C 4.571081 2.642556 4.647910 5.293283 2.946221 14 H 5.558724 3.724831 4.910205 5.988189 2.712717 15 H 4.764985 2.446596 5.604026 5.925663 4.025388 16 C 3.469273 2.187378 3.495947 3.957715 2.486954 17 S 6.282369 5.573084 4.077859 5.659947 2.952085 18 O 6.030156 5.863517 3.721620 5.086836 3.599325 19 O 6.396535 5.158722 4.985895 6.300369 3.360354 11 12 13 14 15 11 H 0.000000 12 H 1.801874 0.000000 13 C 4.024804 2.711491 0.000000 14 H 3.732986 2.118873 1.082301 0.000000 15 H 5.104433 3.730607 1.080596 1.800872 0.000000 16 C 3.486149 2.770413 1.343493 2.144003 2.137787 17 S 3.236742 3.084632 3.859713 3.504117 4.675720 18 O 3.679080 4.077444 4.714402 4.608011 5.516567 19 O 3.970145 3.123695 3.177874 2.712962 3.784820 16 17 18 19 16 C 0.000000 17 S 3.782308 0.000000 18 O 4.286116 1.407132 0.000000 19 O 3.566195 1.408650 2.629877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158581 0.6641724 0.5742578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7626097376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000439 0.000132 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130191344089E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.18D-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 0.000143908 -0.000030373 0.000140065 2 6 0.000141120 0.000018004 0.000140710 3 6 0.000034416 0.000023403 -0.000045519 4 6 0.000002452 0.000011884 -0.000098583 5 6 0.000034608 0.000024839 0.000002686 6 1 -0.000001794 -0.000009418 0.000033595 7 1 0.000006681 -0.000020976 0.000029369 8 1 0.000001243 0.000024299 -0.000023264 9 1 0.000000419 0.000006198 -0.000002347 10 6 0.000056627 0.000053689 -0.000018105 11 1 0.000002449 0.000006284 -0.000002247 12 1 0.000011216 0.000002307 -0.000000674 13 6 0.000038539 -0.000026480 -0.000157482 14 1 0.000028271 -0.000004547 -0.000041170 15 1 0.000002605 -0.000003106 -0.000009514 16 6 0.000073706 0.000062836 -0.000036500 17 16 -0.000263776 -0.000105051 0.000010923 18 8 -0.000092245 0.000061221 -0.000071605 19 8 -0.000220445 -0.000095016 0.000149661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263776 RMS 0.000075578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064872270 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 9.56186 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016773 0.121137 -0.657574 2 6 0 2.322285 1.216328 -0.293988 3 6 0 0.664735 -0.219606 0.957111 4 6 0 1.445395 -1.368334 0.466528 5 6 0 2.550069 -1.210245 -0.287778 6 1 0 3.937840 0.186174 -1.234215 7 1 0 2.654969 2.219011 -0.563380 8 1 0 1.084837 -2.357478 0.749165 9 1 0 3.129208 -2.060347 -0.646354 10 6 0 -0.358145 -0.409379 1.809638 11 1 0 -0.645913 -1.380997 2.181929 12 1 0 -0.940354 0.395907 2.233931 13 6 0 0.318388 2.224457 0.673196 14 1 0 -0.635993 2.217936 1.183773 15 1 0 0.596011 3.206967 0.319296 16 6 0 1.065067 1.126632 0.468087 17 16 0 -2.287909 -0.406235 -0.432362 18 8 0 -1.887465 -1.450305 -1.286392 19 8 0 -2.388773 0.998294 -0.467686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.873221 2.524803 0.000000 4 C 2.439541 2.833338 1.472983 0.000000 5 C 1.458472 2.437249 2.466900 1.346950 0.000000 6 H 1.088627 2.134306 3.959771 3.394305 2.184408 7 H 2.130927 1.090240 3.495680 3.923369 3.441912 8 H 3.443084 3.923205 2.188658 1.090087 2.130328 9 H 2.184408 3.392917 3.468869 2.133685 1.089335 10 C 4.214102 3.775298 1.345027 2.444646 3.673996 11 H 4.871802 4.656873 2.137009 2.704871 4.042637 12 H 4.908681 4.208121 2.141363 3.453702 4.595845 13 C 3.670993 2.442821 2.484756 3.771076 4.207262 14 H 4.596719 3.455200 2.772162 4.208082 4.906005 15 H 4.041870 2.705326 3.486106 4.655805 4.868126 16 C 2.467243 1.472889 1.487201 2.523788 2.870114 17 S 5.335587 4.889350 3.268573 3.958686 4.906461 18 O 5.188101 5.081121 3.614090 3.766617 4.554840 19 O 5.479543 4.719299 3.582909 4.601579 5.413148 6 7 8 9 10 6 H 0.000000 7 H 2.495637 0.000000 8 H 4.306227 5.013216 0.000000 9 H 2.458927 4.306355 2.493032 0.000000 10 C 5.298604 4.649570 2.646108 4.573753 0.000000 11 H 5.927635 5.602910 2.449862 4.765736 1.079561 12 H 5.989057 4.906628 3.726534 5.557927 1.080499 13 C 4.570914 2.643627 4.646219 5.291642 2.947251 14 H 5.558298 3.725986 4.907602 5.985801 2.715086 15 H 4.765125 2.448364 5.602391 5.924033 4.026101 16 C 3.469167 2.187465 3.495485 3.957207 2.486889 17 S 6.305067 5.598314 4.071704 5.668071 2.958134 18 O 6.051030 5.883905 3.714975 5.093997 3.606625 19 O 6.424417 5.190245 4.980753 6.311522 3.360238 11 12 13 14 15 11 H 0.000000 12 H 1.801884 0.000000 13 C 4.025600 2.713654 0.000000 14 H 3.734801 2.124914 1.082393 0.000000 15 H 5.105016 3.732064 1.080576 1.800926 0.000000 16 C 3.486102 2.770176 1.343436 2.144005 2.137744 17 S 3.237411 3.093292 3.864658 3.496711 4.683718 18 O 3.684495 4.086342 4.712711 4.596073 5.516890 19 O 3.964725 3.124024 3.183364 2.699459 3.795591 16 17 18 19 16 C 0.000000 17 S 3.795120 0.000000 18 O 4.293745 1.407055 0.000000 19 O 3.580664 1.408589 2.630061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207040 0.6609148 0.5712954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6095369779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.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) = -0.130584694962E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141381 -0.000028395 0.000141799 2 6 0.000128272 0.000018744 0.000140409 3 6 0.000031319 0.000019714 -0.000048287 4 6 0.000009361 0.000009960 -0.000098869 5 6 0.000037078 0.000026062 0.000008117 6 1 -0.000003954 -0.000009151 0.000034901 7 1 0.000004711 -0.000020601 0.000029161 8 1 0.000002487 0.000023844 -0.000023064 9 1 0.000001399 0.000005841 -0.000001749 10 6 0.000052423 0.000045785 -0.000022459 11 1 0.000002420 0.000005293 -0.000002452 12 1 0.000010259 0.000001873 -0.000001206 13 6 0.000028982 -0.000041563 -0.000168947 14 1 0.000030879 -0.000006536 -0.000043650 15 1 0.000001311 -0.000003761 -0.000010767 16 6 0.000062410 0.000066535 -0.000042108 17 16 -0.000251821 -0.000093478 0.000019829 18 8 -0.000093211 0.000066137 -0.000066497 19 8 -0.000195709 -0.000086303 0.000155837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251821 RMS 0.000073361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070782227 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 9.82740 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 2.819826 0.158023 -0.746240 2 6 0 1.974707 1.182566 -0.477901 3 6 0 0.531249 -0.325799 0.897397 4 6 0 1.468884 -1.391691 0.562185 5 6 0 2.557663 -1.160515 -0.211118 6 1 0 3.702989 0.290176 -1.367340 7 1 0 2.148717 2.180776 -0.880489 8 1 0 1.256748 -2.383579 0.959949 9 1 0 3.261449 -1.956379 -0.455532 10 6 0 -0.648003 -0.611751 1.552664 11 1 0 -0.876564 -1.619024 1.877958 12 1 0 -1.202027 0.136593 2.107996 13 6 0 -0.104144 2.022454 0.533436 14 1 0 -0.842325 2.051249 1.328523 15 1 0 -0.038968 2.945624 -0.030354 16 6 0 0.802758 1.003971 0.370078 17 16 0 -2.019523 -0.269296 -0.262630 18 8 0 -1.774511 -1.370359 -1.137379 19 8 0 -1.710030 1.146820 -0.421715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354962 0.000000 3 C 2.858883 2.500036 0.000000 4 C 2.436931 2.822133 1.458648 0.000000 5 C 1.446938 2.429206 2.455995 1.355315 0.000000 6 H 1.087753 2.138790 3.945681 3.397494 2.180167 7 H 2.135402 1.090312 3.472751 3.912289 3.432131 8 H 3.437155 3.911556 2.182824 1.089522 2.135337 9 H 2.179504 3.392518 3.455894 2.137266 1.090162 10 C 4.231236 3.771124 1.379050 2.463853 3.699779 11 H 4.869047 4.639906 2.148458 2.698902 4.045786 12 H 4.931777 4.227595 2.164163 3.443683 4.603916 13 C 3.696387 2.459641 2.459773 3.759207 4.215551 14 H 4.615225 3.457375 2.779016 4.216966 4.924006 15 H 4.056589 2.713588 3.447909 4.630013 4.861640 16 C 2.455679 1.457542 1.456046 2.493959 2.846486 17 S 4.882190 4.255363 2.802729 3.756205 4.663427 18 O 4.857662 4.583555 3.247761 3.661774 4.435056 19 O 4.647863 3.685338 2.988644 4.185403 4.856063 6 7 8 9 10 6 H 0.000000 7 H 2.495427 0.000000 8 H 4.306894 5.001616 0.000000 9 H 2.464419 4.305207 2.490967 0.000000 10 C 5.317051 4.641130 2.668100 4.596161 0.000000 11 H 5.928686 5.585682 2.445057 4.762577 1.082892 12 H 6.013379 4.933276 3.703357 5.556512 1.084138 13 C 4.594344 2.664514 4.631098 5.304374 2.876395 14 H 5.570362 3.720598 4.920330 6.007070 2.679472 15 H 4.779245 2.468540 5.573148 5.924792 3.941039 16 C 3.455354 2.181833 3.468364 3.935793 2.472605 17 S 5.854958 4.874303 4.086421 5.547263 2.300790 18 O 5.728287 5.297950 3.822817 5.115587 3.013443 19 O 5.561369 4.021128 4.813988 5.860596 2.849324 11 12 13 14 15 11 H 0.000000 12 H 1.800288 0.000000 13 C 3.957871 2.690922 0.000000 14 H 3.711328 2.098301 1.085313 0.000000 15 H 5.017892 3.716974 1.083674 1.814342 0.000000 16 C 3.460337 2.791391 1.373486 2.172948 2.153802 17 S 2.776732 2.540258 3.091038 3.049999 3.783154 18 O 3.156011 3.623686 4.134360 4.319380 4.781770 19 O 3.692297 2.770932 2.063472 2.152728 2.486223 16 17 18 19 16 C 0.000000 17 S 3.160189 0.000000 18 O 3.814733 1.427430 0.000000 19 O 2.638455 1.458245 2.617732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6661110 0.8139960 0.6908824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4165804134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.018725 -0.009106 -0.006761 Rot= 0.999991 0.002498 -0.001692 -0.003145 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557064865188E-02 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=4.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.35D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.47D-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=2.99D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.94D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017533 -0.000175088 0.000122065 2 6 -0.000387297 0.000036278 0.000194573 3 6 0.000316471 0.000141602 -0.000534064 4 6 -0.000190917 0.000174382 0.000182454 5 6 0.000134713 0.000226069 -0.000051843 6 1 -0.000003182 0.000014715 0.000014547 7 1 -0.000021449 -0.000003185 0.000009295 8 1 -0.000002588 0.000007333 0.000003322 9 1 -0.000001883 0.000005139 0.000007622 10 6 -0.001539934 0.000039631 -0.001424920 11 1 -0.000028041 -0.000021332 -0.000053563 12 1 0.000107035 -0.000084156 0.000071369 13 6 -0.002313737 -0.000854329 -0.001251284 14 1 0.000181005 0.000060824 -0.000000194 15 1 -0.000154042 -0.000119888 -0.000116355 16 6 0.000121883 -0.000755139 -0.000273894 17 16 0.001160621 -0.000198141 0.001877866 18 8 0.000258550 0.000296860 0.000107793 19 8 0.002345260 0.001208424 0.001115211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345260 RMS 0.000687297 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 = 0.000000933 at pt 9 Maximum DWI gradient std dev = 0.091626910 at pt 1 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 0.26560 # 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 2.819784 0.157415 -0.745242 2 6 0 1.972247 1.182373 -0.476611 3 6 0 0.532027 -0.325219 0.893836 4 6 0 1.468108 -1.390405 0.563200 5 6 0 2.558291 -1.159159 -0.211159 6 1 0 3.702859 0.291853 -1.365853 7 1 0 2.146534 2.180515 -0.879035 8 1 0 1.256484 -2.382440 0.960613 9 1 0 3.261273 -1.956060 -0.454740 10 6 0 -0.659678 -0.611507 1.539287 11 1 0 -0.882549 -1.619418 1.867534 12 1 0 -1.198030 0.134370 2.113579 13 6 0 -0.122088 2.013317 0.521633 14 1 0 -0.837411 2.053217 1.337657 15 1 0 -0.059721 2.932895 -0.049077 16 6 0 0.801890 0.999553 0.367879 17 16 0 -2.015440 -0.269124 -0.256223 18 8 0 -1.772754 -1.368408 -1.136708 19 8 0 -1.694376 1.153359 -0.413799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356842 0.000000 3 C 2.855406 2.495033 0.000000 4 C 2.436143 2.820381 1.456086 0.000000 5 C 1.444641 2.428308 2.454020 1.357058 0.000000 6 H 1.087683 2.139812 3.942226 3.397845 2.179172 7 H 2.136375 1.090233 3.468199 3.910469 3.430601 8 H 3.435798 3.909709 2.182077 1.089429 2.136391 9 H 2.178549 3.392908 3.453561 2.138133 1.090214 10 C 4.232844 3.769467 1.385182 2.467164 3.703958 11 H 4.867340 4.636260 2.150364 2.698022 4.046255 12 H 4.931148 4.225879 2.166124 3.440480 4.602996 13 C 3.701886 2.464386 2.456654 3.757096 4.217347 14 H 4.616016 3.456026 2.780160 4.215890 4.924325 15 H 4.059493 2.715881 3.443044 4.626020 4.860572 16 C 2.453595 1.454758 1.450681 2.488753 2.842580 17 S 4.878572 4.249360 2.795598 3.750177 4.659743 18 O 4.855181 4.579000 3.243974 3.659694 4.433777 19 O 4.634587 3.667275 2.975394 4.174513 4.844994 6 7 8 9 10 6 H 0.000000 7 H 2.495232 0.000000 8 H 4.306860 4.999705 0.000000 9 H 2.465408 4.305103 2.490824 0.000000 10 C 5.318612 4.638803 2.672592 4.599764 0.000000 11 H 5.927370 5.581978 2.445439 4.762095 1.083191 12 H 6.012484 4.932399 3.699771 5.554417 1.084420 13 C 4.599594 2.671418 4.627726 5.306260 2.866064 14 H 5.570047 3.719390 4.919513 6.007179 2.678245 15 H 4.781842 2.474362 5.568183 5.924141 3.930093 16 C 3.452867 2.181177 3.463505 3.932037 2.470606 17 S 5.851916 4.869359 4.080720 5.543362 2.275779 18 O 5.726371 5.293588 3.821426 5.113888 2.995461 19 O 5.547860 4.003009 4.806085 5.850523 2.828408 11 12 13 14 15 11 H 0.000000 12 H 1.798844 0.000000 13 C 3.947976 2.687449 0.000000 14 H 3.710937 2.100969 1.085897 0.000000 15 H 5.007395 3.715450 1.084077 1.817049 0.000000 16 C 3.456199 2.792077 1.380252 2.176692 2.157322 17 S 2.759905 2.539079 3.065840 3.053108 3.757748 18 O 3.143396 3.626708 4.112281 4.324911 4.755905 19 O 3.681281 2.769897 2.021546 2.147493 2.443740 16 17 18 19 16 C 0.000000 17 S 3.152204 0.000000 18 O 3.807862 1.429187 0.000000 19 O 2.620309 1.466754 2.624509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6743883 0.8171114 0.6927871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7511917028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000216 -0.000118 -0.000104 Rot= 1.000000 0.000021 0.000001 -0.000034 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) = -0.618099770139E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=9.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.80D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.44D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.37D-08 Max=3.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.76D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044567 -0.000350677 0.000289481 2 6 -0.000818778 0.000042512 0.000460142 3 6 0.000592778 0.000236719 -0.001179007 4 6 -0.000356284 0.000400163 0.000387407 5 6 0.000285078 0.000476432 -0.000108792 6 1 -0.000005275 0.000035747 0.000029809 7 1 -0.000050509 -0.000007347 0.000027331 8 1 -0.000005961 0.000023218 0.000013118 9 1 -0.000006862 0.000008620 0.000014658 10 6 -0.003580442 0.000088482 -0.003545234 11 1 -0.000119356 -0.000007585 -0.000209943 12 1 0.000170330 -0.000136025 0.000104944 13 6 -0.005551734 -0.002374445 -0.003201530 14 1 0.000301084 0.000099782 0.000103311 15 1 -0.000428807 -0.000268491 -0.000368676 16 6 0.000138270 -0.001548775 -0.000667275 17 16 0.002881549 -0.000320250 0.004672263 18 8 0.000636178 0.000667633 0.000270358 19 8 0.005874173 0.002934288 0.002907636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005874173 RMS 0.001685712 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 = 0.000004346 at pt 68 Maximum DWI gradient std dev = 0.041107839 at pt 21 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 0.53113 # 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 2.819853 0.156494 -0.744267 2 6 0 1.969819 1.182286 -0.475090 3 6 0 0.533441 -0.324514 0.890126 4 6 0 1.467257 -1.389035 0.564353 5 6 0 2.559081 -1.157703 -0.211391 6 1 0 3.702586 0.293370 -1.364729 7 1 0 2.144488 2.180174 -0.877731 8 1 0 1.256166 -2.381325 0.961129 9 1 0 3.260938 -1.955894 -0.454215 10 6 0 -0.671470 -0.611106 1.526347 11 1 0 -0.887581 -1.619539 1.858428 12 1 0 -1.193083 0.131890 2.119925 13 6 0 -0.140684 2.004266 0.509923 14 1 0 -0.830727 2.056550 1.347546 15 1 0 -0.078482 2.921288 -0.065859 16 6 0 0.801652 0.994843 0.365717 17 16 0 -2.011690 -0.269352 -0.250077 18 8 0 -1.771060 -1.366893 -1.136118 19 8 0 -1.678880 1.160961 -0.405947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359140 0.000000 3 C 2.851366 2.489466 0.000000 4 C 2.435294 2.818634 1.453047 0.000000 5 C 1.441899 2.427409 2.451685 1.359180 0.000000 6 H 1.087624 2.141053 3.938227 3.398313 2.177936 7 H 2.137571 1.090142 3.463272 3.908644 3.428895 8 H 3.434241 3.907857 2.181248 1.089326 2.137672 9 H 2.177354 3.393464 3.450781 2.139182 1.090264 10 C 4.234883 3.768078 1.392381 2.470782 3.708769 11 H 4.865529 4.632522 2.152673 2.696855 4.046841 12 H 4.930299 4.223906 2.168316 3.436630 4.601827 13 C 3.708373 2.469843 2.454020 3.755386 4.219843 14 H 4.616560 3.453896 2.782024 4.214994 4.924684 15 H 4.062594 2.717929 3.438545 4.622268 4.859639 16 C 2.451127 1.451449 1.444869 2.483014 2.838145 17 S 4.875384 4.243854 2.789408 3.744337 4.656459 18 O 4.852910 4.574871 3.240824 3.657702 4.432719 19 O 4.621905 3.649416 2.963242 4.164389 4.834705 6 7 8 9 10 6 H 0.000000 7 H 2.494968 0.000000 8 H 4.306806 4.997779 0.000000 9 H 2.466430 4.304984 2.490642 0.000000 10 C 5.320598 4.636858 2.677486 4.603794 0.000000 11 H 5.926010 5.578335 2.445632 4.761477 1.083475 12 H 6.011360 4.931611 3.695656 5.551877 1.084646 13 C 4.605671 2.679280 4.624736 5.308810 2.855700 14 H 5.569215 3.717398 4.919266 6.007310 2.678381 15 H 4.784296 2.479916 5.563605 5.923635 3.919766 16 C 3.449916 2.180454 3.458267 3.927751 2.469053 17 S 5.849107 4.864970 4.075087 5.539558 2.251370 18 O 5.724468 5.289609 3.819897 5.112036 2.978092 19 O 5.534632 3.984911 4.799081 5.841140 2.808711 11 12 13 14 15 11 H 0.000000 12 H 1.797002 0.000000 13 C 3.938056 2.684295 0.000000 14 H 3.711855 2.105276 1.086510 0.000000 15 H 4.997663 3.714933 1.084585 1.819714 0.000000 16 C 3.452056 2.793009 1.388426 2.180796 2.161501 17 S 2.744526 2.539295 3.040987 3.058904 3.735158 18 O 3.132358 3.630733 4.090512 4.332756 4.732734 19 O 3.672156 2.770382 1.978896 2.143871 2.403265 16 17 18 19 16 C 0.000000 17 S 3.145200 0.000000 18 O 3.801599 1.430933 0.000000 19 O 2.603094 1.476771 2.632811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6821197 0.8200448 0.6945225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0593015143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000159 -0.000095 -0.000062 Rot= 1.000000 0.000016 -0.000008 -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) = -0.742235141894E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=8.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=7.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.54D-09 Max=7.76D-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 0.000096042 -0.000654128 0.000506989 2 6 -0.001352640 0.000057215 0.000903743 3 6 0.001062950 0.000368095 -0.002047912 4 6 -0.000573093 0.000748721 0.000694105 5 6 0.000519602 0.000830534 -0.000220916 6 1 -0.000013416 0.000061549 0.000040588 7 1 -0.000085732 -0.000015256 0.000053103 8 1 -0.000014135 0.000044399 0.000018893 9 1 -0.000019210 0.000007975 0.000017391 10 6 -0.006289994 0.000260929 -0.006414379 11 1 -0.000194781 -0.000001925 -0.000359650 12 1 0.000289341 -0.000187626 0.000239293 13 6 -0.010084632 -0.004510189 -0.005895681 14 1 0.000481109 0.000186357 0.000272903 15 1 -0.000750637 -0.000462717 -0.000654496 16 6 0.000241174 -0.002647006 -0.001184871 17 16 0.004894747 -0.000764178 0.008251514 18 8 0.001144265 0.000962495 0.000410064 19 8 0.010649040 0.005714757 0.005369320 ------------------------------------------------------------------- Cartesian Forces: Max 0.010649040 RMS 0.003046602 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 = 0.000004730 at pt 68 Maximum DWI gradient std dev = 0.017716469 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.79672 # 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 2.820016 0.155299 -0.743304 2 6 0 1.967429 1.182319 -0.473341 3 6 0 0.535364 -0.323809 0.886308 4 6 0 1.466322 -1.387604 0.565623 5 6 0 2.560019 -1.156163 -0.211784 6 1 0 3.702190 0.294761 -1.363915 7 1 0 2.142606 2.179799 -0.876498 8 1 0 1.255812 -2.380267 0.961487 9 1 0 3.260460 -1.955861 -0.453908 10 6 0 -0.683258 -0.610573 1.513900 11 1 0 -0.891733 -1.619471 1.850509 12 1 0 -1.187255 0.129174 2.126937 13 6 0 -0.159812 1.995314 0.498279 14 1 0 -0.822615 2.061001 1.357563 15 1 0 -0.095421 2.910760 -0.080899 16 6 0 0.801936 0.989949 0.363517 17 16 0 -2.008271 -0.269935 -0.244179 18 8 0 -1.769403 -1.365714 -1.135617 19 8 0 -1.663517 1.169466 -0.398138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361820 0.000000 3 C 2.846896 2.483521 0.000000 4 C 2.434405 2.816923 1.449546 0.000000 5 C 1.438765 2.426535 2.449051 1.361654 0.000000 6 H 1.087583 2.142493 3.933817 3.398908 2.176497 7 H 2.138978 1.090041 3.458145 3.906845 3.427057 8 H 3.432513 3.906040 2.180302 1.089221 2.139148 9 H 2.175946 3.394183 3.447597 2.140395 1.090302 10 C 4.237270 3.766925 1.400408 2.474611 3.714095 11 H 4.863615 4.628727 2.155233 2.695388 4.047505 12 H 4.929217 4.221681 2.170661 3.432169 4.600409 13 C 3.715717 2.475916 2.451972 3.754062 4.222970 14 H 4.616720 3.450890 2.784512 4.214176 4.924958 15 H 4.065848 2.719719 3.434504 4.618763 4.858843 16 C 2.448334 1.447657 1.438864 2.476896 2.833306 17 S 4.872607 4.238838 2.784058 3.738684 4.653571 18 O 4.850789 4.571104 3.238163 3.655765 4.431848 19 O 4.609744 3.631747 2.952075 4.154917 4.825094 6 7 8 9 10 6 H 0.000000 7 H 2.494643 0.000000 8 H 4.306743 4.995878 0.000000 9 H 2.467496 4.304866 2.490398 0.000000 10 C 5.322931 4.635265 2.682717 4.608143 0.000000 11 H 5.924604 5.574786 2.445633 4.760694 1.083810 12 H 6.010002 4.930888 3.691089 5.548901 1.084920 13 C 4.612450 2.687968 4.622149 5.311940 2.845369 14 H 5.567756 3.714523 4.919512 6.007339 2.679770 15 H 4.786588 2.485165 5.559440 5.923266 3.910079 16 C 3.446560 2.179628 3.452815 3.923050 2.467965 17 S 5.846542 4.861153 4.069566 5.535870 2.227674 18 O 5.722554 5.285983 3.818258 5.110042 2.961400 19 O 5.521652 3.966885 4.792876 5.832352 2.790221 11 12 13 14 15 11 H 0.000000 12 H 1.794855 0.000000 13 C 3.928219 2.681538 0.000000 14 H 3.713980 2.111127 1.087195 0.000000 15 H 4.988732 3.715355 1.085189 1.822108 0.000000 16 C 3.448004 2.794184 1.397812 2.185051 2.166165 17 S 2.730498 2.540777 3.016521 3.066696 3.715169 18 O 3.122763 3.635636 4.069018 4.342204 4.711993 19 O 3.664728 2.772190 1.935644 2.141131 2.364672 16 17 18 19 16 C 0.000000 17 S 3.139086 0.000000 18 O 3.795831 1.432638 0.000000 19 O 2.586658 1.488097 2.642389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6893295 0.8228076 0.6961013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3444765556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000108 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000015 -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) = -0.948418443488E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.91D-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=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.75D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.30D-06 Max=9.00D-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= 41 RMS=1.70D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.25D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.65D-09 Max=9.88D-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 0.000188287 -0.001121959 0.000780647 2 6 -0.001988784 0.000124127 0.001528774 3 6 0.001778564 0.000461178 -0.003137963 4 6 -0.000861272 0.001188745 0.001115458 5 6 0.000865988 0.001299567 -0.000405017 6 1 -0.000028267 0.000090325 0.000044094 7 1 -0.000125440 -0.000026526 0.000080724 8 1 -0.000024578 0.000067581 0.000020207 9 1 -0.000038927 0.000003011 0.000014843 10 6 -0.009597405 0.000502736 -0.009783973 11 1 -0.000261452 0.000007610 -0.000509376 12 1 0.000460434 -0.000259791 0.000425061 13 6 -0.015886088 -0.007156984 -0.009253422 14 1 0.000741741 0.000335356 0.000490541 15 1 -0.001082432 -0.000671139 -0.000943140 16 6 0.000510489 -0.003995994 -0.001873171 17 16 0.007040974 -0.001709960 0.012488512 18 8 0.001771446 0.001164809 0.000530105 19 8 0.016536723 0.009697309 0.008387097 ------------------------------------------------------------------- Cartesian Forces: Max 0.016536723 RMS 0.004738430 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 = 0.000003897 at pt 69 Maximum DWI gradient std dev = 0.009450046 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 1.06232 # 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 2.820254 0.153892 -0.742342 2 6 0 1.965076 1.182471 -0.471415 3 6 0 0.537612 -0.323245 0.882454 4 6 0 1.465320 -1.386149 0.566993 5 6 0 2.561088 -1.154562 -0.212292 6 1 0 3.701691 0.296059 -1.363358 7 1 0 2.140854 2.179411 -0.875353 8 1 0 1.255461 -2.379296 0.961715 9 1 0 3.259872 -1.955931 -0.453766 10 6 0 -0.694932 -0.609968 1.501910 11 1 0 -0.895302 -1.619317 1.843393 12 1 0 -1.180886 0.126231 2.134151 13 6 0 -0.179341 1.986412 0.486678 14 1 0 -0.813343 2.066334 1.367234 15 1 0 -0.110779 2.901189 -0.094409 16 6 0 0.802583 0.985048 0.361214 17 16 0 -2.005132 -0.270814 -0.238468 18 8 0 -1.767763 -1.364780 -1.135182 19 8 0 -1.648248 1.178745 -0.390379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364810 0.000000 3 C 2.842196 2.477458 0.000000 4 C 2.433501 2.815290 1.445656 0.000000 5 C 1.435330 2.425717 2.446224 1.364414 0.000000 6 H 1.087569 2.144090 3.929200 3.399623 2.174910 7 H 2.140562 1.089932 3.453051 3.905115 3.425146 8 H 3.430659 3.904305 2.179205 1.089122 2.140777 9 H 2.174372 3.395052 3.444103 2.141733 1.090321 10 C 4.239891 3.765965 1.408936 2.478551 3.719777 11 H 4.861650 4.624945 2.157880 2.693714 4.048267 12 H 4.927889 4.219206 2.173018 3.427197 4.598760 13 C 3.723733 2.482496 2.450546 3.753069 4.226610 14 H 4.616359 3.446948 2.787504 4.213351 4.925023 15 H 4.069203 2.721268 3.430984 4.615496 4.858178 16 C 2.445332 1.443481 1.433015 2.470656 2.828282 17 S 4.870176 4.234248 2.779346 3.733199 4.651029 18 O 4.848771 4.567621 3.235800 3.653858 4.431125 19 O 4.598012 3.614235 2.941779 4.146028 4.816072 6 7 8 9 10 6 H 0.000000 7 H 2.494269 0.000000 8 H 4.306685 4.994051 0.000000 9 H 2.468607 4.304764 2.490078 0.000000 10 C 5.325499 4.633972 2.688190 4.612674 0.000000 11 H 5.923197 5.571369 2.445548 4.759802 1.084225 12 H 6.008409 4.930174 3.686198 5.545543 1.085297 13 C 4.619777 2.697347 4.619926 5.315514 2.835087 14 H 5.565567 3.710695 4.920164 6.007140 2.682303 15 H 4.788722 2.490118 5.555675 5.923009 3.900986 16 C 3.442918 2.178662 3.447392 3.918140 2.467350 17 S 5.844190 4.857821 4.064186 5.532291 2.204670 18 O 5.720610 5.282621 3.816557 5.107925 2.945329 19 O 5.508872 3.948902 4.787415 5.824076 2.772916 11 12 13 14 15 11 H 0.000000 12 H 1.792495 0.000000 13 C 3.918489 2.679092 0.000000 14 H 3.717186 2.118313 1.087991 0.000000 15 H 4.980515 3.716450 1.085901 1.824000 0.000000 16 C 3.444181 2.795536 1.408065 2.189171 2.171041 17 S 2.717413 2.542901 2.992393 3.075858 3.697422 18 O 3.114143 3.640889 4.047715 4.352648 4.693325 19 O 3.658663 2.774791 1.891888 2.138711 2.327708 16 17 18 19 16 C 0.000000 17 S 3.133700 0.000000 18 O 3.790458 1.434295 0.000000 19 O 2.570795 1.500555 2.653024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6960698 0.8254292 0.6975427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6117522004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000068 -0.000059 -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) = -0.125076635723E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=7.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.95D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.53D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.50D-07 Max=7.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.65D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.92D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.95D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.96D-09 Max=1.63D-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 0.000313666 -0.001700147 0.001095981 2 6 -0.002663468 0.000260837 0.002273523 3 6 0.002600501 0.000388267 -0.004319368 4 6 -0.001191783 0.001655923 0.001618866 5 6 0.001303447 0.001832097 -0.000630856 6 1 -0.000048929 0.000120536 0.000040308 7 1 -0.000165462 -0.000038434 0.000106271 8 1 -0.000032763 0.000087720 0.000017578 9 1 -0.000063503 -0.000006009 0.000007922 10 6 -0.013127640 0.000757015 -0.013313343 11 1 -0.000326877 0.000015113 -0.000660523 12 1 0.000651923 -0.000347417 0.000617354 13 6 -0.022427176 -0.010111814 -0.012987987 14 1 0.001059230 0.000529370 0.000699161 15 1 -0.001390103 -0.000867314 -0.001203350 16 6 0.000868762 -0.005364353 -0.002739771 17 16 0.009129390 -0.003081241 0.017047828 18 8 0.002478229 0.001308894 0.000645568 19 8 0.023032555 0.014560955 0.011684837 ------------------------------------------------------------------- Cartesian Forces: Max 0.023032555 RMS 0.006614437 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 = 0.000001642 at pt 71 Maximum DWI gradient std dev = 0.005994233 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 1.32795 # 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 2.820544 0.152354 -0.741366 2 6 0 1.962774 1.182733 -0.469367 3 6 0 0.539965 -0.322952 0.878635 4 6 0 1.464287 -1.384705 0.568437 5 6 0 2.562262 -1.152936 -0.212860 6 1 0 3.701110 0.297305 -1.363000 7 1 0 2.139200 2.179031 -0.874292 8 1 0 1.255159 -2.378428 0.961851 9 1 0 3.259204 -1.956078 -0.453739 10 6 0 -0.706395 -0.609340 1.490281 11 1 0 -0.898600 -1.619164 1.836673 12 1 0 -1.174329 0.123090 2.141123 13 6 0 -0.199139 1.977458 0.475073 14 1 0 -0.803220 2.072277 1.376121 15 1 0 -0.124860 2.892381 -0.106653 16 6 0 0.803394 0.980328 0.358753 17 16 0 -2.002205 -0.271918 -0.232870 18 8 0 -1.766115 -1.363995 -1.134782 19 8 0 -1.633021 1.188657 -0.382658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368004 0.000000 3 C 2.837492 2.471555 0.000000 4 C 2.432605 2.813764 1.441496 0.000000 5 C 1.431716 2.424981 2.443342 1.367367 0.000000 6 H 1.087583 2.145781 3.924600 3.400439 2.173246 7 H 2.142270 1.089816 3.448220 3.903484 3.423226 8 H 3.428737 3.902688 2.177936 1.089033 2.142498 9 H 2.172702 3.396043 3.440433 2.143138 1.090316 10 C 4.242608 3.765131 1.417583 2.482508 3.725628 11 H 4.859691 4.621246 2.160433 2.691956 4.049138 12 H 4.926318 4.216505 2.175232 3.421853 4.596911 13 C 3.732187 2.489463 2.449699 3.752312 4.230598 14 H 4.615357 3.442069 2.790835 4.212442 4.924767 15 H 4.072594 2.722623 3.427996 4.612440 4.857623 16 C 2.442273 1.439067 1.427659 2.464575 2.823327 17 S 4.868006 4.230012 2.775009 3.727861 4.648758 18 O 4.846806 4.564342 3.233516 3.651969 4.430500 19 O 4.586593 3.596845 2.932181 4.137642 4.807524 6 7 8 9 10 6 H 0.000000 7 H 2.493851 0.000000 8 H 4.306641 4.992332 0.000000 9 H 2.469771 4.304695 2.489674 0.000000 10 C 5.328163 4.632885 2.693808 4.617239 0.000000 11 H 5.921832 5.568109 2.445500 4.758869 1.084746 12 H 6.006591 4.929411 3.681125 5.541882 1.085823 13 C 4.627459 2.707258 4.617973 5.319355 2.824798 14 H 5.562581 3.705885 4.921109 6.006607 2.685792 15 H 4.790708 2.494815 5.552259 5.922830 3.892356 16 C 3.439145 2.177536 3.442246 3.913263 2.467157 17 S 5.842004 4.854874 4.058960 5.528797 2.182253 18 O 5.718614 5.279429 3.814844 5.105704 2.929756 19 O 5.496229 3.930928 4.782612 5.816208 2.756688 11 12 13 14 15 11 H 0.000000 12 H 1.790018 0.000000 13 C 3.908822 2.676826 0.000000 14 H 3.721283 2.126565 1.088941 0.000000 15 H 4.972850 3.717910 1.086742 1.825202 0.000000 16 C 3.440696 2.796978 1.418757 2.192852 2.175823 17 S 2.704815 2.545045 2.968488 3.085720 3.681459 18 O 3.106000 3.645982 4.026457 4.363458 4.676271 19 O 3.653582 2.777643 1.847681 2.136038 2.292031 16 17 18 19 16 C 0.000000 17 S 3.128821 0.000000 18 O 3.785350 1.435903 0.000000 19 O 2.555232 1.513939 2.664477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7024375 0.8279493 0.6988745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8678091943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000041 -0.000048 -0.000010 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) = -0.165277182217E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.81D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.65D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 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 0.000448259 -0.002261286 0.001423954 2 6 -0.003268664 0.000454220 0.003021547 3 6 0.003264315 0.000049756 -0.005397982 4 6 -0.001493184 0.002059092 0.002129720 5 6 0.001767505 0.002330885 -0.000834199 6 1 -0.000072617 0.000150396 0.000031939 7 1 -0.000200641 -0.000047276 0.000127269 8 1 -0.000033645 0.000100119 0.000013446 9 1 -0.000088216 -0.000017565 -0.000000852 10 6 -0.016346777 0.000965842 -0.016608489 11 1 -0.000401677 0.000016014 -0.000817905 12 1 0.000819061 -0.000440861 0.000756741 13 6 -0.028808806 -0.013101286 -0.016664354 14 1 0.001380398 0.000728681 0.000831894 15 1 -0.001641753 -0.001030152 -0.001409206 16 6 0.001121144 -0.006434153 -0.003736161 17 16 0.010996550 -0.004611657 0.021500289 18 8 0.003205174 0.001460649 0.000774047 19 8 0.029353574 0.019628581 0.014858304 ------------------------------------------------------------------- Cartesian Forces: Max 0.029353574 RMS 0.008443521 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 = 0.000003226 at pt 27 Maximum DWI gradient std dev = 0.004644940 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 1.59358 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820866 0.150770 -0.740366 2 6 0 1.960545 1.183088 -0.467244 3 6 0 0.542219 -0.323012 0.874899 4 6 0 1.463266 -1.383309 0.569928 5 6 0 2.563511 -1.151321 -0.213436 6 1 0 3.700464 0.298536 -1.362779 7 1 0 2.137620 2.178680 -0.873292 8 1 0 1.254945 -2.377672 0.961937 9 1 0 3.258488 -1.956281 -0.453782 10 6 0 -0.717581 -0.608724 1.478886 11 1 0 -0.901909 -1.619074 1.829986 12 1 0 -1.167888 0.119780 2.147487 13 6 0 -0.219074 1.968345 0.463416 14 1 0 -0.792568 2.078560 1.383872 15 1 0 -0.137939 2.884142 -0.117899 16 6 0 0.804163 0.975933 0.356091 17 16 0 -1.999411 -0.273176 -0.227299 18 8 0 -1.764433 -1.363265 -1.134386 19 8 0 -1.617792 1.199058 -0.374962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371287 0.000000 3 C 2.832981 2.466036 0.000000 4 C 2.431737 2.812366 1.437206 0.000000 5 C 1.428050 2.424345 2.440531 1.370408 0.000000 6 H 1.087624 2.147494 3.920208 3.401326 2.171575 7 H 2.144042 1.089695 3.443826 3.901974 3.421360 8 H 3.426800 3.901210 2.176507 1.088957 2.144244 9 H 2.171015 3.397128 3.436725 2.144553 1.090285 10 C 4.245293 3.764355 1.426018 2.486418 3.731478 11 H 4.857788 4.617685 2.162747 2.690238 4.050124 12 H 4.924511 4.213613 2.177157 3.416275 4.594888 13 C 3.740843 2.496697 2.449327 3.751692 4.234764 14 H 4.613639 3.436297 2.794326 4.211392 4.924103 15 H 4.075944 2.723833 3.425508 4.609566 4.857152 16 C 2.439303 1.434578 1.423037 2.458894 2.818665 17 S 4.866008 4.226054 2.770778 3.722647 4.646675 18 O 4.844845 4.561190 3.231098 3.650086 4.429918 19 O 4.575381 3.579563 2.923097 4.129692 4.799341 6 7 8 9 10 6 H 0.000000 7 H 2.493396 0.000000 8 H 4.306618 4.990744 0.000000 9 H 2.470996 4.304677 2.489180 0.000000 10 C 5.330788 4.631904 2.699495 4.621714 0.000000 11 H 5.920542 5.565014 2.445608 4.757963 1.085383 12 H 6.004562 4.928545 3.675992 5.538000 1.086518 13 C 4.635302 2.717542 4.616180 5.323287 2.814422 14 H 5.558769 3.700110 4.922230 6.005662 2.690008 15 H 4.792538 2.499293 5.549132 5.922689 3.884046 16 C 3.435395 2.176256 3.437574 3.908642 2.467288 17 S 5.839927 4.852209 4.053890 5.525364 2.160266 18 O 5.716542 5.276321 3.813166 5.103394 2.914519 19 O 5.483664 3.912941 4.778380 5.808657 2.741388 11 12 13 14 15 11 H 0.000000 12 H 1.787502 0.000000 13 C 3.899147 2.674609 0.000000 14 H 3.726052 2.135600 1.090084 0.000000 15 H 4.965567 3.719471 1.087747 1.825601 0.000000 16 C 3.437602 2.798407 1.429481 2.195831 2.180250 17 S 2.692281 2.546656 2.944674 3.095643 3.666838 18 O 3.097885 3.650477 4.005088 4.374049 4.660386 19 O 3.649130 2.780288 1.803078 2.132607 2.257333 16 17 18 19 16 C 0.000000 17 S 3.124204 0.000000 18 O 3.780351 1.437468 0.000000 19 O 2.539703 1.528042 2.676515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7085503 0.8304096 0.7001264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1195528854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000026 -0.000042 -0.000021 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) = -0.214496132519E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=5.89D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.37D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.16D-08 Max=6.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.59D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564692 -0.002671064 0.001734224 2 6 -0.003707035 0.000670224 0.003653089 3 6 0.003539980 -0.000551828 -0.006224463 4 6 -0.001691028 0.002318567 0.002567160 5 6 0.002182162 0.002703394 -0.000950279 6 1 -0.000095636 0.000178255 0.000023310 7 1 -0.000226692 -0.000050043 0.000143468 8 1 -0.000023898 0.000102344 0.000011163 9 1 -0.000107908 -0.000029306 -0.000008311 10 6 -0.018810212 0.001083832 -0.019359122 11 1 -0.000491900 0.000007716 -0.000981594 12 1 0.000923822 -0.000528135 0.000802653 13 6 -0.034108687 -0.015824576 -0.019841422 14 1 0.001646865 0.000890843 0.000844981 15 1 -0.001812515 -0.001146155 -0.001545283 16 6 0.001078005 -0.006992212 -0.004771005 17 16 0.012549542 -0.005994448 0.025471507 18 8 0.003893725 0.001689076 0.000930853 19 8 0.034696718 0.024143517 0.017499071 ------------------------------------------------------------------- Cartesian Forces: Max 0.034696718 RMS 0.009996392 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 = 0.000005392 at pt 28 Maximum DWI gradient std dev = 0.003879424 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.85922 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821204 0.149213 -0.739328 2 6 0 1.958403 1.183519 -0.465084 3 6 0 0.544216 -0.323460 0.871256 4 6 0 1.462295 -1.381990 0.571446 5 6 0 2.564811 -1.149747 -0.213974 6 1 0 3.699765 0.299787 -1.362637 7 1 0 2.136101 2.178379 -0.872322 8 1 0 1.254858 -2.377034 0.962012 9 1 0 3.257757 -1.956525 -0.453858 10 6 0 -0.728472 -0.608148 1.467588 11 1 0 -0.905450 -1.619089 1.823047 12 1 0 -1.161796 0.116318 2.152982 13 6 0 -0.239018 1.958999 0.451672 14 1 0 -0.781678 2.084946 1.390239 15 1 0 -0.150200 2.876327 -0.128368 16 6 0 0.804719 0.971932 0.353195 17 16 0 -1.996680 -0.274531 -0.221671 18 8 0 -1.762691 -1.362506 -1.133966 19 8 0 -1.602550 1.209824 -0.367293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374563 0.000000 3 C 2.828794 2.461040 0.000000 4 C 2.430915 2.811113 1.432914 0.000000 5 C 1.424441 2.423823 2.437884 1.373449 0.000000 6 H 1.087684 2.149168 3.916147 3.402252 2.169953 7 H 2.145826 1.089571 3.439965 3.900604 3.419596 8 H 3.424897 3.899887 2.174952 1.088891 2.145962 9 H 2.169379 3.398282 3.433094 2.145931 1.090233 10 C 4.247855 3.763588 1.434013 2.490254 3.737204 11 H 4.855987 4.614305 2.164738 2.688669 4.051228 12 H 4.922482 4.210562 2.178693 3.410578 4.592712 13 C 3.749502 2.504091 2.449311 3.751136 4.238968 14 H 4.611168 3.429700 2.797812 4.210164 4.922979 15 H 4.079174 2.724919 3.423463 4.606859 4.856736 16 C 2.436531 1.430153 1.419256 2.453770 2.814450 17 S 4.864107 4.222304 2.766412 3.717527 4.644703 18 O 4.842843 4.558091 3.228367 3.648197 4.429326 19 O 4.564308 3.562393 2.914372 4.122136 4.791449 6 7 8 9 10 6 H 0.000000 7 H 2.492903 0.000000 8 H 4.306615 4.989304 0.000000 9 H 2.472285 4.304725 2.488597 0.000000 10 C 5.333273 4.630949 2.705210 4.626023 0.000000 11 H 5.919347 5.562087 2.445975 4.757147 1.086128 12 H 6.002334 4.927543 3.670890 5.533962 1.087376 13 C 4.643137 2.728054 4.614466 5.327170 2.803907 14 H 5.554138 3.693419 4.923425 6.004266 2.694730 15 H 4.794185 2.503551 5.546253 5.922547 3.875957 16 C 3.431786 2.174853 3.433490 3.904432 2.467630 17 S 5.837905 4.849742 4.048966 5.521967 2.138515 18 O 5.714363 5.273225 3.811561 5.101010 2.899439 19 O 5.471145 3.894954 4.774660 5.801365 2.726870 11 12 13 14 15 11 H 0.000000 12 H 1.784995 0.000000 13 C 3.889410 2.672348 0.000000 14 H 3.731288 2.145171 1.091443 0.000000 15 H 4.958547 3.720959 1.088957 1.825162 0.000000 16 C 3.434899 2.799730 1.439926 2.197934 2.184146 17 S 2.679457 2.547307 2.920861 3.105095 3.653232 18 O 3.089437 3.654042 3.983494 4.383939 4.645327 19 O 3.645035 2.782410 1.758177 2.128048 2.223430 16 17 18 19 16 C 0.000000 17 S 3.119612 0.000000 18 O 3.775294 1.439000 0.000000 19 O 2.524013 1.542678 2.688924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7145225 0.8328467 0.7013241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3729419534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270716872616E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.39D-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=5.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.30D-04 Max=5.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.07D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.24D-09 Max=7.33D-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 0.000644656 -0.002848911 0.002006892 2 6 -0.003934264 0.000873366 0.004091323 3 6 0.003343516 -0.001315648 -0.006756203 4 6 -0.001745162 0.002395115 0.002878103 5 6 0.002493754 0.002901508 -0.000942238 6 1 -0.000114569 0.000202937 0.000018540 7 1 -0.000241407 -0.000045634 0.000156369 8 1 -0.000002923 0.000094634 0.000013625 9 1 -0.000118735 -0.000038694 -0.000011819 10 6 -0.020317200 0.001084496 -0.021404481 11 1 -0.000595321 -0.000010635 -0.001144525 12 1 0.000949316 -0.000599884 0.000747821 13 6 -0.037662814 -0.017988352 -0.022182448 14 1 0.001817423 0.000988032 0.000735051 15 1 -0.001886974 -0.001207611 -0.001608275 16 6 0.000660258 -0.007025284 -0.005747079 17 16 0.013757789 -0.007016777 0.028733542 18 8 0.004504298 0.002037641 0.001123461 19 8 0.038448357 0.027519701 0.019292340 ------------------------------------------------------------------- Cartesian Forces: Max 0.038448357 RMS 0.011113026 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 = 0.000006573 at pt 28 Maximum DWI gradient std dev = 0.003258396 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 2.12486 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821547 0.147742 -0.738237 2 6 0 1.956352 1.184015 -0.462911 3 6 0 0.545848 -0.324292 0.867676 4 6 0 1.461403 -1.380774 0.572977 5 6 0 2.566147 -1.148231 -0.214436 6 1 0 3.699026 0.301086 -1.362518 7 1 0 2.134633 2.178146 -0.871347 8 1 0 1.254934 -2.376514 0.962118 9 1 0 3.257041 -1.956790 -0.453932 10 6 0 -0.739103 -0.607643 1.456244 11 1 0 -0.909393 -1.619248 1.815632 12 1 0 -1.156213 0.112701 2.157447 13 6 0 -0.258837 1.949403 0.439832 14 1 0 -0.770784 2.091252 1.395078 15 1 0 -0.161724 2.868856 -0.138233 16 6 0 0.804928 0.968327 0.350035 17 16 0 -1.993947 -0.275945 -0.215896 18 8 0 -1.760858 -1.361641 -1.133494 19 8 0 -1.587322 1.220843 -0.359678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377763 0.000000 3 C 2.824992 2.456619 0.000000 4 C 2.430151 2.810014 1.428720 0.000000 5 C 1.420966 2.423420 2.435457 1.376428 0.000000 6 H 1.087755 2.150760 3.912467 3.403197 2.168416 7 H 2.147582 1.089449 3.436661 3.899386 3.417970 8 H 3.423062 3.898726 2.173324 1.088834 2.147612 9 H 2.167842 3.399490 3.429616 2.147243 1.090165 10 C 4.250245 3.762801 1.441457 2.494016 3.742737 11 H 4.854319 4.611132 2.166392 2.687328 4.052457 12 H 4.920243 4.207380 2.179789 3.404838 4.590397 13 C 3.758004 2.511538 2.449543 3.750604 4.243105 14 H 4.607940 3.422349 2.801165 4.208737 4.921372 15 H 4.082202 2.725866 3.421799 4.604314 4.856344 16 C 2.434019 1.425895 1.416312 2.449272 2.810754 17 S 4.862235 4.218691 2.761706 3.712466 4.642773 18 O 4.840754 4.554964 3.225161 3.646282 4.428677 19 O 4.553348 3.545368 2.905900 4.114969 4.783817 6 7 8 9 10 6 H 0.000000 7 H 2.492374 0.000000 8 H 4.306630 4.988024 0.000000 9 H 2.473638 4.304849 2.487930 0.000000 10 C 5.335559 4.629973 2.710950 4.630133 0.000000 11 H 5.918263 5.559329 2.446681 4.756472 1.086970 12 H 5.999916 4.926390 3.665874 5.529819 1.088376 13 C 4.650816 2.738651 4.612792 5.330906 2.793248 14 H 5.548714 3.685876 4.924625 6.002404 2.699774 15 H 4.795592 2.507546 5.543609 5.922371 3.868044 16 C 3.428388 2.173372 3.430031 3.900708 2.468078 17 S 5.835892 4.847406 4.044173 5.518584 2.116768 18 O 5.712043 5.270072 3.810060 5.098560 2.884309 19 O 5.458673 3.877006 4.771430 5.794315 2.713007 11 12 13 14 15 11 H 0.000000 12 H 1.782528 0.000000 13 C 3.879603 2.670012 0.000000 14 H 3.736829 2.155093 1.093026 0.000000 15 H 4.951734 3.722304 1.090405 1.823914 0.000000 16 C 3.432552 2.800877 1.449887 2.199079 2.187426 17 S 2.666051 2.546684 2.897026 3.113677 3.640445 18 O 3.080373 3.656443 3.961620 4.392766 4.630861 19 O 3.641109 2.783838 1.713151 2.122149 2.190277 16 17 18 19 16 C 0.000000 17 S 3.114834 0.000000 18 O 3.769995 1.440505 0.000000 19 O 2.508050 1.557687 2.701505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7204582 0.8352917 0.7024873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6326787323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000019 -0.000040 -0.000068 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331284401713E-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=5.67D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.45D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.61D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.92D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.53D-09 Max=6.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682473 -0.002779640 0.002234636 2 6 -0.003959152 0.001037899 0.004311032 3 6 0.002726633 -0.002107194 -0.007036917 4 6 -0.001656361 0.002290882 0.003044661 5 6 0.002680710 0.002924729 -0.000804823 6 1 -0.000127058 0.000223613 0.000020635 7 1 -0.000244510 -0.000034630 0.000168157 8 1 0.000027630 0.000079184 0.000022591 9 1 -0.000118598 -0.000043578 -0.000009704 10 6 -0.020882824 0.000957563 -0.022706978 11 1 -0.000703094 -0.000038357 -0.001295543 12 1 0.000898786 -0.000651761 0.000610802 13 6 -0.039109653 -0.019323713 -0.023471617 14 1 0.001876024 0.001011971 0.000531630 15 1 -0.001858370 -0.001210233 -0.001603051 16 6 -0.000087247 -0.006666687 -0.006589654 17 16 0.014612526 -0.007597108 0.031193001 18 8 0.005020151 0.002516525 0.001349868 19 8 0.040221934 0.029410536 0.020031275 ------------------------------------------------------------------- Cartesian Forces: Max 0.040221934 RMS 0.011709837 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 = 0.000007084 at pt 19 Maximum DWI gradient std dev = 0.002865834 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 2.39051 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821891 0.146398 -0.737067 2 6 0 1.954381 1.184569 -0.460732 3 6 0 0.547041 -0.325497 0.864091 4 6 0 1.460607 -1.379677 0.574520 5 6 0 2.567515 -1.146779 -0.214787 6 1 0 3.698256 0.302467 -1.362368 7 1 0 2.133209 2.177998 -0.870319 8 1 0 1.255211 -2.376115 0.962298 9 1 0 3.256375 -1.957057 -0.453971 10 6 0 -0.749555 -0.607241 1.444687 11 1 0 -0.913877 -1.619597 1.807540 12 1 0 -1.151243 0.108897 2.160790 13 6 0 -0.278376 1.939601 0.427904 14 1 0 -0.760051 2.097356 1.398338 15 1 0 -0.172508 2.861699 -0.147636 16 6 0 0.804693 0.965062 0.346565 17 16 0 -1.991148 -0.277394 -0.209867 18 8 0 -1.758890 -1.360592 -1.132943 19 8 0 -1.572174 1.232019 -0.352174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380846 0.000000 3 C 2.821584 2.452766 0.000000 4 C 2.429457 2.809077 1.424692 0.000000 5 C 1.417671 2.423140 2.433268 1.379308 0.000000 6 H 1.087830 2.152243 3.909171 3.404147 2.166987 7 H 2.149288 1.089331 3.433889 3.898333 3.416502 8 H 3.421315 3.897733 2.171677 1.088783 2.149171 9 H 2.166435 3.400742 3.426334 2.148475 1.090086 10 C 4.252441 3.761978 1.448321 2.497732 3.748054 11 H 4.852806 4.608178 2.167734 2.686275 4.053819 12 H 4.917802 4.204087 2.180435 3.399098 4.587946 13 C 3.766218 2.518919 2.449947 3.750088 4.247103 14 H 4.603966 3.414302 2.804305 4.207108 4.919276 15 H 4.084938 2.726619 3.420462 4.601939 4.855937 16 C 2.431781 1.421863 1.414129 2.445401 2.807584 17 S 4.860339 4.215148 2.756467 3.707412 4.640826 18 O 4.838522 4.551713 3.221318 3.644304 4.427923 19 O 4.542524 3.528545 2.897625 4.108221 4.776461 6 7 8 9 10 6 H 0.000000 7 H 2.491806 0.000000 8 H 4.306663 4.986913 0.000000 9 H 2.475055 4.305058 2.487184 0.000000 10 C 5.337617 4.628946 2.716745 4.634046 0.000000 11 H 5.917298 5.556742 2.447794 4.755977 1.087900 12 H 5.997312 4.925081 3.660968 5.525598 1.089500 13 C 4.658206 2.749174 4.611168 5.334427 2.782492 14 H 5.542529 3.677534 4.925784 6.000083 2.705015 15 H 4.796671 2.511185 5.541211 5.922118 3.860314 16 C 3.425228 2.171860 3.427179 3.897484 2.468542 17 S 5.833852 4.845149 4.039486 5.515194 2.094732 18 O 5.709540 5.266785 3.808691 5.096043 2.868880 19 O 5.446283 3.859173 4.768708 5.787526 2.699684 11 12 13 14 15 11 H 0.000000 12 H 1.780117 0.000000 13 C 3.869773 2.667633 0.000000 14 H 3.742572 2.165256 1.094823 0.000000 15 H 4.945134 3.723529 1.092117 1.821939 0.000000 16 C 3.430509 2.801806 1.459240 2.199259 2.190066 17 S 2.651783 2.544538 2.873222 3.121115 3.628392 18 O 3.070436 3.657500 3.939472 4.400280 4.616836 19 O 3.637229 2.784524 1.668264 2.114862 2.157952 16 17 18 19 16 C 0.000000 17 S 3.109669 0.000000 18 O 3.764249 1.441989 0.000000 19 O 2.491787 1.572933 2.714055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7264548 0.8377726 0.7036303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9024233408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -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) = -0.393258229271E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.31D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.18D-07 Max=5.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.27D-08 Max=3.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.76D-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 0.000680767 -0.002491341 0.002418408 2 6 -0.003817371 0.001147424 0.004320429 3 6 0.001807075 -0.002813977 -0.007144812 4 6 -0.001450873 0.002033270 0.003071669 5 6 0.002744573 0.002801274 -0.000552058 6 1 -0.000131528 0.000239752 0.000031408 7 1 -0.000236828 -0.000018467 0.000180916 8 1 0.000064847 0.000058814 0.000038947 9 1 -0.000106701 -0.000042355 -0.000000956 10 6 -0.020627778 0.000704069 -0.023289510 11 1 -0.000803408 -0.000074666 -0.001422773 12 1 0.000787358 -0.000684024 0.000420956 13 6 -0.038292901 -0.019592431 -0.023576412 14 1 0.001827327 0.000969336 0.000279832 15 1 -0.001726665 -0.001151876 -0.001537728 16 6 -0.001042296 -0.006095329 -0.007251655 17 16 0.015090978 -0.007751694 0.032829406 18 8 0.005441434 0.003110888 0.001600057 19 8 0.039791990 0.029651333 0.019583875 ------------------------------------------------------------------- Cartesian Forces: Max 0.039791990 RMS 0.011753822 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= -0.0024956079 Current lowest Hessian eigenvalue = 0.0002265285 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007302 at pt 19 Maximum DWI gradient std dev = 0.002624069 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 2.65614 # 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 2.822234 0.145215 -0.735783 2 6 0 1.952469 1.185176 -0.458542 3 6 0 0.547734 -0.327069 0.860391 4 6 0 1.459920 -1.378716 0.576083 5 6 0 2.568921 -1.145384 -0.214992 6 1 0 3.697470 0.303970 -1.362121 7 1 0 2.131823 2.177954 -0.869176 8 1 0 1.255734 -2.375837 0.962607 9 1 0 3.255799 -1.957299 -0.453934 10 6 0 -0.759966 -0.606989 1.432702 11 1 0 -0.919043 -1.620199 1.798547 12 1 0 -1.146958 0.104834 2.162951 13 6 0 -0.297431 1.929704 0.415926 14 1 0 -0.749568 2.103192 1.400032 15 1 0 -0.182468 2.854877 -0.156706 16 6 0 0.803931 0.962040 0.342715 17 16 0 -1.988224 -0.278874 -0.203440 18 8 0 -1.756724 -1.359267 -1.132279 19 8 0 -1.557229 1.243262 -0.344881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383789 0.000000 3 C 2.818541 2.449439 0.000000 4 C 2.428839 2.808309 1.420872 0.000000 5 C 1.414580 2.422982 2.431314 1.382074 0.000000 6 H 1.087906 2.153603 3.906226 3.405098 2.165676 7 H 2.150928 1.089219 3.431600 3.897452 3.415200 8 H 3.419672 3.896911 2.170060 1.088734 2.150631 9 H 2.165176 3.402035 3.423262 2.149622 1.090001 10 C 4.254444 3.761112 1.454639 2.501450 3.753166 11 H 4.851461 4.605449 2.168815 2.685553 4.055328 12 H 4.915157 4.200692 2.180638 3.393358 4.585348 13 C 3.774008 2.526077 2.450485 3.749610 4.250905 14 H 4.599255 3.405592 2.807200 4.205284 4.916698 15 H 4.087277 2.727080 3.419423 4.599753 4.855474 16 C 2.429795 1.418077 1.412596 2.442114 2.804900 17 S 4.858368 4.211601 2.750480 3.702297 4.638808 18 O 4.836066 4.548211 3.216627 3.642208 4.427004 19 O 4.531909 3.512018 2.889547 4.101966 4.769446 6 7 8 9 10 6 H 0.000000 7 H 2.491197 0.000000 8 H 4.306715 4.985978 0.000000 9 H 2.476533 4.305354 2.486368 0.000000 10 C 5.339440 4.627850 2.722657 4.637791 0.000000 11 H 5.916455 5.554322 2.449375 4.755693 1.088918 12 H 5.994519 4.923619 3.656156 5.521300 1.090741 13 C 4.665157 2.759418 4.609649 5.337686 2.771747 14 H 5.535597 3.668421 4.926893 5.997312 2.710398 15 H 4.797298 2.514315 5.539102 5.921745 3.852821 16 C 3.422292 2.170351 3.424881 3.894720 2.468947 17 S 5.831754 4.842932 4.034870 5.511773 2.072013 18 O 5.706787 5.263264 3.807475 5.093445 2.852819 19 O 5.434050 3.841567 4.766566 5.781066 2.686792 11 12 13 14 15 11 H 0.000000 12 H 1.777772 0.000000 13 C 3.860033 2.665323 0.000000 14 H 3.748490 2.175638 1.096810 0.000000 15 H 4.938811 3.724753 1.094106 1.819359 0.000000 16 C 3.428709 2.802505 1.467900 2.198524 2.192085 17 S 2.636333 2.540623 2.849598 3.127240 3.617088 18 O 3.059335 3.657040 3.917117 4.406312 4.603154 19 O 3.633314 2.784521 1.623921 2.106304 2.126659 16 17 18 19 16 C 0.000000 17 S 3.103914 0.000000 18 O 3.757796 1.443462 0.000000 19 O 2.475268 1.588288 2.726344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7326130 0.8403186 0.7047631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1851183960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000026 -0.000045 -0.000129 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) = -0.453615546174E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=9.34D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.48D-03 Max=5.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.84D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.83D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647335 -0.002030823 0.002561438 2 6 -0.003546777 0.001191015 0.004139290 3 6 0.000711162 -0.003366701 -0.007154470 4 6 -0.001164497 0.001658272 0.002972244 5 6 0.002697934 0.002568809 -0.000204652 6 1 -0.000126780 0.000250852 0.000051940 7 1 -0.000219382 0.000001286 0.000196265 8 1 0.000105427 0.000036384 0.000062905 9 1 -0.000082839 -0.000033803 0.000015378 10 6 -0.019684370 0.000330421 -0.023180668 11 1 -0.000883719 -0.000118768 -0.001515327 12 1 0.000634304 -0.000699825 0.000208312 13 6 -0.035170035 -0.018596326 -0.022414673 14 1 0.001688188 0.000875091 0.000026846 15 1 -0.001496973 -0.001032367 -0.001420812 16 6 -0.002053882 -0.005466503 -0.007703353 17 16 0.015136439 -0.007545789 0.033636129 18 8 0.005777334 0.003791168 0.001857337 19 8 0.037031133 0.028187607 0.017865869 ------------------------------------------------------------------- Cartesian Forces: Max 0.037031133 RMS 0.011240982 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 = 0.000007428 at pt 29 Maximum DWI gradient std dev = 0.002557581 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 2.92177 # 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 2.822579 0.144232 -0.734325 2 6 0 1.950585 1.185835 -0.456325 3 6 0 0.547841 -0.329033 0.856400 4 6 0 1.459353 -1.377911 0.577686 5 6 0 2.570390 -1.144028 -0.214996 6 1 0 3.696688 0.305651 -1.361683 7 1 0 2.130467 2.178045 -0.867825 8 1 0 1.256570 -2.375684 0.963127 9 1 0 3.255375 -1.957475 -0.453755 10 6 0 -0.770531 -0.606954 1.419985 11 1 0 -0.925066 -1.621163 1.788338 12 1 0 -1.143419 0.100367 2.163864 13 6 0 -0.315685 1.919924 0.403970 14 1 0 -0.739346 2.108758 1.400222 15 1 0 -0.191423 2.848463 -0.165572 16 6 0 0.802555 0.959125 0.338361 17 16 0 -1.985102 -0.280401 -0.196407 18 8 0 -1.754255 -1.357538 -1.131454 19 8 0 -1.542699 1.254465 -0.337974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386577 0.000000 3 C 2.815816 2.446583 0.000000 4 C 2.428307 2.807719 1.417279 0.000000 5 C 1.411707 2.422945 2.429569 1.384720 0.000000 6 H 1.087980 2.154825 3.903582 3.406053 2.164488 7 H 2.152496 1.089114 3.429737 3.896758 3.414072 8 H 3.418143 3.896270 2.168517 1.088686 2.151993 9 H 2.164071 3.403364 3.420390 2.150688 1.089911 10 C 4.256263 3.760201 1.460471 2.505240 3.758107 11 H 4.850287 4.602947 2.169691 2.685200 4.056995 12 H 4.912287 4.197201 2.180414 3.387578 4.582561 13 C 3.781203 2.532779 2.451158 3.749220 4.254450 14 H 4.593796 3.396216 2.809879 4.203296 4.913643 15 H 4.089078 2.727099 3.418687 4.597797 4.854899 16 C 2.428004 1.414531 1.411593 2.439343 2.802622 17 S 4.856282 4.207974 2.743459 3.697028 4.636669 18 O 4.833264 4.544270 3.210768 3.639897 4.425837 19 O 4.521655 3.495962 2.881727 4.096358 4.762918 6 7 8 9 10 6 H 0.000000 7 H 2.490543 0.000000 8 H 4.306794 4.985231 0.000000 9 H 2.478070 4.305741 2.485493 0.000000 10 C 5.341027 4.626671 2.728784 4.641415 0.000000 11 H 5.915729 5.552068 2.451491 4.755646 1.090038 12 H 5.991515 4.922013 3.651375 5.516886 1.092109 13 C 4.671460 2.769069 4.608349 5.340635 2.761211 14 H 5.527903 3.658505 4.927976 5.994103 2.715963 15 H 4.797290 2.516703 5.537360 5.921192 3.845681 16 C 3.419529 2.168871 3.423070 3.892342 2.469234 17 S 5.829585 4.840730 4.030281 5.508303 2.048058 18 O 5.703681 5.259364 3.806436 5.090736 2.835654 19 O 5.422122 3.824381 4.765160 5.775074 2.674237 11 12 13 14 15 11 H 0.000000 12 H 1.775489 0.000000 13 C 3.850599 2.663299 0.000000 14 H 3.754655 2.186334 1.098939 0.000000 15 H 4.932905 3.726205 1.096359 1.816341 0.000000 16 C 3.427096 2.802988 1.475771 2.196967 2.193523 17 S 2.619261 2.534619 2.826453 3.131966 3.606664 18 O 3.046677 3.654823 3.894710 4.410740 4.589751 19 O 3.629312 2.783983 1.580784 2.096787 2.096783 16 17 18 19 16 C 0.000000 17 S 3.097327 0.000000 18 O 3.750275 1.444932 0.000000 19 O 2.458632 1.603613 2.738051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7390494 0.8429643 0.7058908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4831205073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000029 -0.000049 -0.000162 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) = -0.509388765392E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=8.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.49D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593955 -0.001450016 0.002664568 2 6 -0.003172877 0.001159140 0.003784387 3 6 -0.000449988 -0.003735287 -0.007119966 4 6 -0.000833779 0.001200621 0.002757305 5 6 0.002556534 0.002263830 0.000217166 6 1 -0.000111312 0.000256088 0.000083005 7 1 -0.000192801 0.000023129 0.000215165 8 1 0.000145994 0.000014400 0.000094157 9 1 -0.000046745 -0.000016947 0.000040797 10 6 -0.018144205 -0.000155984 -0.022374721 11 1 -0.000930871 -0.000170308 -0.001562519 12 1 0.000459446 -0.000703772 0.000000014 13 6 -0.029803620 -0.016208595 -0.019961130 14 1 0.001480582 0.000747701 -0.000185958 15 1 -0.001179884 -0.000854917 -0.001259822 16 6 -0.002969098 -0.004883644 -0.007917904 17 16 0.014645990 -0.007055852 0.033574922 18 8 0.006039579 0.004518010 0.002097529 19 8 0.031913098 0.025052404 0.014853006 ------------------------------------------------------------------- Cartesian Forces: Max 0.033574922 RMS 0.010196753 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 = 0.000007431 at pt 29 Maximum DWI gradient std dev = 0.002775058 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 3.18735 # 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 2.822940 0.143500 -0.732596 2 6 0 1.948693 1.186545 -0.454061 3 6 0 0.547218 -0.331474 0.851842 4 6 0 1.458919 -1.377299 0.579352 5 6 0 2.571961 -1.142680 -0.214710 6 1 0 3.695959 0.307597 -1.360899 7 1 0 2.129145 2.178319 -0.866111 8 1 0 1.257828 -2.375668 0.963990 9 1 0 3.255212 -1.957512 -0.453309 10 6 0 -0.781511 -0.607261 1.406114 11 1 0 -0.932177 -1.622684 1.776438 12 1 0 -1.140704 0.095229 2.163420 13 6 0 -0.332588 1.910644 0.392185 14 1 0 -0.729325 2.114116 1.398987 15 1 0 -0.199024 2.842619 -0.174370 16 6 0 0.800448 0.956128 0.333303 17 16 0 -1.981710 -0.282010 -0.188445 18 8 0 -1.751304 -1.355197 -1.130401 19 8 0 -1.528983 1.265470 -0.331770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389184 0.000000 3 C 2.813352 2.444155 0.000000 4 C 2.427877 2.807332 1.413930 0.000000 5 C 1.409062 2.423023 2.427997 1.387243 0.000000 6 H 1.088051 2.155885 3.901179 3.407021 2.163429 7 H 2.153989 1.089020 3.428252 3.896278 3.413129 8 H 3.416750 3.895834 2.167089 1.088635 2.153261 9 H 2.163125 3.404715 3.417696 2.151675 1.089822 10 C 4.257909 3.759256 1.465877 2.509187 3.762913 11 H 4.849285 4.600686 2.170418 2.685251 4.058825 12 H 4.909146 4.193633 2.179770 3.381664 4.579498 13 C 3.787518 2.538641 2.452028 3.749013 4.257642 14 H 4.587544 3.386142 2.812444 4.201213 4.910115 15 H 4.090126 2.726444 3.418311 4.596148 4.854131 16 C 2.426310 1.411205 1.411002 2.437007 2.800638 17 S 4.854052 4.204197 2.734981 3.691490 4.634367 18 O 4.829912 4.539589 3.203202 3.637208 4.424282 19 O 4.512063 3.480721 2.874331 4.091690 4.757166 6 7 8 9 10 6 H 0.000000 7 H 2.489844 0.000000 8 H 4.306913 4.984702 0.000000 9 H 2.479657 4.306220 2.484579 0.000000 10 C 5.342383 4.625405 2.735259 4.644972 0.000000 11 H 5.915109 5.549989 2.454218 4.755850 1.091295 12 H 5.988258 4.920288 3.646495 5.512268 1.093629 13 C 4.676778 2.777604 4.607479 5.343202 2.751260 14 H 5.519385 3.647689 4.929114 5.990467 2.721887 15 H 4.796360 2.517969 5.536136 5.920372 3.839126 16 C 3.416854 2.167436 3.421671 3.890234 2.469353 17 S 5.827367 4.838551 4.025682 5.504799 2.022099 18 O 5.700060 5.254852 3.805616 5.087872 2.816704 19 O 5.410790 3.807980 4.764787 5.769827 2.661969 11 12 13 14 15 11 H 0.000000 12 H 1.773263 0.000000 13 C 3.841884 2.661965 0.000000 14 H 3.761288 2.197611 1.101113 0.000000 15 H 4.927687 3.728294 1.098818 1.813115 0.000000 16 C 3.425625 2.803311 1.482680 2.194727 2.194430 17 S 2.599940 2.526038 2.804366 3.135256 3.597427 18 O 3.031870 3.650456 3.872563 4.413432 4.576596 19 O 3.625211 2.783199 1.540040 2.086905 2.069050 16 17 18 19 16 C 0.000000 17 S 3.089598 0.000000 18 O 3.741136 1.446409 0.000000 19 O 2.442185 1.618703 2.748660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7459073 0.8457503 0.7070105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7976333186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000029 -0.000053 -0.000196 Rot= 1.000000 -0.000001 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) = -0.557893644441E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.36D-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=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539223 -0.000805716 0.002722373 2 6 -0.002704603 0.001042066 0.003263836 3 6 -0.001574866 -0.003914608 -0.007069526 4 6 -0.000495573 0.000691478 0.002429797 5 6 0.002337530 0.001918581 0.000694325 6 1 -0.000082670 0.000253815 0.000125251 7 1 -0.000156947 0.000045462 0.000237341 8 1 0.000182833 -0.000005029 0.000131443 9 1 0.000002294 0.000008945 0.000077929 10 6 -0.016035658 -0.000749483 -0.020798298 11 1 -0.000929311 -0.000229524 -0.001551329 12 1 0.000283499 -0.000700713 -0.000177407 13 6 -0.022487530 -0.012465338 -0.016323851 14 1 0.001227259 0.000606969 -0.000327639 15 1 -0.000796011 -0.000629856 -0.001062257 16 6 -0.003641555 -0.004392659 -0.007857570 17 16 0.013457409 -0.006342225 0.032534687 18 8 0.006236638 0.005238958 0.002284206 19 8 0.024638041 0.020428879 0.010666689 ------------------------------------------------------------------- Cartesian Forces: Max 0.032534687 RMS 0.008707115 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 = 0.000007050 at pt 29 Maximum DWI gradient std dev = 0.003394299 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 3.45280 # 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 2.823352 0.143110 -0.730439 2 6 0 1.946773 1.187289 -0.451749 3 6 0 0.545605 -0.334558 0.846267 4 6 0 1.458643 -1.376958 0.581100 5 6 0 2.573702 -1.141299 -0.213963 6 1 0 3.695411 0.309932 -1.359477 7 1 0 2.127899 2.178859 -0.863780 8 1 0 1.259692 -2.375815 0.965423 9 1 0 3.255540 -1.957267 -0.452334 10 6 0 -0.793156 -0.608152 1.390595 11 1 0 -0.940626 -1.625133 1.762191 12 1 0 -1.138923 0.088945 2.161478 13 6 0 -0.347125 1.902584 0.380879 14 1 0 -0.719428 2.119406 1.396415 15 1 0 -0.204610 2.837664 -0.183215 16 6 0 0.797451 0.952797 0.327238 17 16 0 -1.978009 -0.283753 -0.179097 18 8 0 -1.747563 -1.351900 -1.129022 19 8 0 -1.516865 1.275969 -0.326851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391535 0.000000 3 C 2.811103 2.442158 0.000000 4 C 2.427585 2.807207 1.410868 0.000000 5 C 1.406691 2.423201 2.426539 1.389610 0.000000 6 H 1.088120 2.156724 3.898967 3.408015 2.162522 7 H 2.155391 1.088938 3.427124 3.896077 3.412397 8 H 3.415547 3.895660 2.165836 1.088577 2.154438 9 H 2.162339 3.406039 3.415157 2.152576 1.089737 10 C 4.259379 3.758331 1.470860 2.513354 3.767570 11 H 4.848445 4.598731 2.171033 2.685714 4.060761 12 H 4.905685 4.190088 2.178709 3.375473 4.576003 13 C 3.792453 2.543007 2.453234 3.749171 4.260315 14 H 4.580452 3.375378 2.815122 4.199201 4.906141 15 H 4.090064 2.724756 3.418428 4.594957 4.853051 16 C 2.424572 1.408102 1.410709 2.435032 2.798786 17 S 4.851727 4.200264 2.724441 3.685590 4.631919 18 O 4.825680 4.533686 3.193019 3.633855 4.422106 19 O 4.503747 3.467024 2.867715 4.088526 4.752754 6 7 8 9 10 6 H 0.000000 7 H 2.489116 0.000000 8 H 4.307101 4.984458 0.000000 9 H 2.481246 4.306785 2.483672 0.000000 10 C 5.343501 4.624089 2.742187 4.648488 0.000000 11 H 5.914568 5.548146 2.457592 4.756285 1.092740 12 H 5.984709 4.918542 3.641283 5.507296 1.095335 13 C 4.680542 2.784106 4.607412 5.345268 2.742674 14 H 5.509985 3.635833 4.930485 5.986443 2.728560 15 H 4.794078 2.517496 5.535694 5.919157 3.833655 16 C 3.414155 2.166067 3.420615 3.888240 2.469275 17 S 5.825242 4.836499 4.021113 5.501395 1.993250 18 O 5.695679 5.249364 3.805086 5.084823 2.795090 19 O 5.400682 3.793127 4.766001 5.765884 2.650148 11 12 13 14 15 11 H 0.000000 12 H 1.771106 0.000000 13 C 3.834717 2.662097 0.000000 14 H 3.768859 2.209993 1.103147 0.000000 15 H 4.923706 3.731753 1.101312 1.810017 0.000000 16 C 3.424284 2.803608 1.488296 2.192039 2.194860 17 S 2.577608 2.514212 2.784498 3.137107 3.590015 18 O 3.014120 3.643332 3.851324 4.414166 4.563738 19 O 3.621124 2.782741 1.503936 2.077724 2.044881 16 17 18 19 16 C 0.000000 17 S 3.080359 0.000000 18 O 3.729534 1.447895 0.000000 19 O 2.426589 1.633162 2.757244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7533340 0.8487071 0.7080973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1257115974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= -0.000017 -0.000057 -0.000229 Rot= 1.000000 -0.000009 0.000021 -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) = -0.597249484397E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.63D-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=3.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.23D-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=8.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.33D-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 0.000515611 -0.000173881 0.002719968 2 6 -0.002142184 0.000833269 0.002584952 3 6 -0.002539196 -0.003909004 -0.006997192 4 6 -0.000193418 0.000164945 0.001984044 5 6 0.002066413 0.001563826 0.001200675 6 1 -0.000037211 0.000241034 0.000178553 7 1 -0.000111361 0.000065509 0.000259768 8 1 0.000210869 -0.000020119 0.000170691 9 1 0.000065051 0.000043535 0.000130726 10 6 -0.013332565 -0.001441091 -0.018290162 11 1 -0.000858740 -0.000296572 -0.001463485 12 1 0.000132989 -0.000695101 -0.000292679 13 6 -0.014094466 -0.007789151 -0.011942510 14 1 0.000951109 0.000473708 -0.000383749 15 1 -0.000388963 -0.000383858 -0.000841097 16 6 -0.003937306 -0.003978046 -0.007469784 17 16 0.011347956 -0.005424844 0.030299951 18 8 0.006365444 0.005874592 0.002358254 19 8 0.015979968 0.014851249 0.005793077 ------------------------------------------------------------------- Cartesian Forces: Max 0.030299951 RMS 0.006981698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005891 at pt 33 Maximum DWI gradient std dev = 0.004402062 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 3.71790 # 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 2.823910 0.143199 -0.727648 2 6 0 1.944884 1.188005 -0.449490 3 6 0 0.542640 -0.338512 0.839057 4 6 0 1.458556 -1.377049 0.582865 5 6 0 2.575705 -1.139844 -0.212460 6 1 0 3.695379 0.312756 -1.356890 7 1 0 2.126884 2.179776 -0.860486 8 1 0 1.262392 -2.376168 0.967753 9 1 0 3.256831 -1.956475 -0.450274 10 6 0 -0.805349 -0.610080 1.373359 11 1 0 -0.950298 -1.629162 1.745118 12 1 0 -1.138093 0.080786 2.158124 13 6 0 -0.357676 1.896909 0.370594 14 1 0 -0.709752 2.124822 1.392605 15 1 0 -0.207155 2.834130 -0.192111 16 6 0 0.793433 0.948856 0.319865 17 16 0 -1.974182 -0.285640 -0.167955 18 8 0 -1.742578 -1.347145 -1.127227 19 8 0 -1.507714 1.285372 -0.324128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393441 0.000000 3 C 2.809057 2.440676 0.000000 4 C 2.427507 2.807450 1.408224 0.000000 5 C 1.404715 2.423427 2.425113 1.391700 0.000000 6 H 1.088188 2.157236 3.896934 3.409027 2.161813 7 H 2.156649 1.088876 3.426376 3.896271 3.411928 8 H 3.414665 3.895858 2.164867 1.088512 2.155502 9 H 2.161709 3.407192 3.412771 2.153346 1.089667 10 C 4.260655 3.757615 1.475230 2.517616 3.771869 11 H 4.847729 4.597261 2.171540 2.686442 4.062540 12 H 4.901943 4.186924 2.177295 3.368874 4.571859 13 C 3.795276 2.544969 2.455022 3.750008 4.262222 14 H 4.572644 3.364229 2.818318 4.197659 4.901888 15 H 4.088430 2.721625 3.419233 4.594476 4.851514 16 C 2.422643 1.405325 1.410594 2.433391 2.796878 17 S 4.849623 4.196424 2.711321 3.679484 4.629591 18 O 4.820124 4.525891 3.178967 3.629403 4.418974 19 O 4.497817 3.456245 2.862508 4.087773 4.750626 6 7 8 9 10 6 H 0.000000 7 H 2.488445 0.000000 8 H 4.307401 4.984620 0.000000 9 H 2.482677 4.307392 2.482887 0.000000 10 C 5.344384 4.622916 2.749389 4.651851 0.000000 11 H 5.914035 5.546731 2.461364 4.756764 1.094414 12 H 5.980935 4.917097 3.635373 5.501775 1.097210 13 C 4.681986 2.787223 4.608732 5.346686 2.736959 14 H 5.499863 3.622975 4.932420 5.982221 2.736640 15 H 4.789969 2.514486 5.536430 5.917410 3.830289 16 C 3.411366 2.164829 3.419864 3.886179 2.469056 17 S 5.823707 4.834937 4.016909 5.498626 1.961398 18 O 5.690289 5.242428 3.804954 5.081696 2.770306 19 O 5.393029 3.781262 4.769625 5.764232 2.639606 11 12 13 14 15 11 H 0.000000 12 H 1.769113 0.000000 13 C 3.830625 2.665074 0.000000 14 H 3.778164 2.224316 1.104722 0.000000 15 H 4.922000 3.737801 1.103483 1.807497 0.000000 16 C 3.423174 2.804200 1.492123 2.189346 2.194892 17 S 2.552105 2.498791 2.768871 3.137589 3.585517 18 O 2.992926 3.632894 3.832141 4.412578 4.551376 19 O 3.617596 2.783743 1.476213 2.070892 2.026705 16 17 18 19 16 C 0.000000 17 S 3.069470 0.000000 18 O 3.714438 1.449357 0.000000 19 O 2.413141 1.646226 2.762295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7613220 0.8517746 0.7090720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4517482262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000018 -0.000064 -0.000247 Rot= 1.000000 -0.000022 0.000038 -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) = -0.627256113831E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=5.18D-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=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.05D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575041 0.000326362 0.002637734 2 6 -0.001514849 0.000546618 0.001795689 3 6 -0.003145651 -0.003721661 -0.006837469 4 6 0.000016844 -0.000322370 0.001420484 5 6 0.001798898 0.001234204 0.001679119 6 1 0.000027263 0.000214377 0.000239074 7 1 -0.000058103 0.000077530 0.000272792 8 1 0.000222208 -0.000029578 0.000200347 9 1 0.000139189 0.000082426 0.000201696 10 6 -0.010062919 -0.002187211 -0.014700669 11 1 -0.000699504 -0.000367240 -0.001280497 12 1 0.000046207 -0.000688477 -0.000306543 13 6 -0.006538181 -0.003318854 -0.007850078 14 1 0.000681370 0.000368417 -0.000368087 15 1 -0.000044036 -0.000171752 -0.000628448 16 6 -0.003779357 -0.003562151 -0.006730208 17 16 0.008153814 -0.004272013 0.026640636 18 8 0.006395898 0.006305123 0.002232881 19 8 0.007785867 0.009486249 0.001381546 ------------------------------------------------------------------- Cartesian Forces: Max 0.026640636 RMS 0.005364250 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 = 0.000003952 at pt 33 Maximum DWI gradient std dev = 0.004975060 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 3.98236 # 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 2.824831 0.143840 -0.724083 2 6 0 1.943217 1.188545 -0.447566 3 6 0 0.538201 -0.343421 0.829785 4 6 0 1.458653 -1.377780 0.584380 5 6 0 2.578079 -1.138320 -0.209863 6 1 0 3.696515 0.315988 -1.352435 7 1 0 2.126407 2.181083 -0.856068 8 1 0 1.265996 -2.376779 0.971138 9 1 0 3.259807 -1.954813 -0.446232 10 6 0 -0.816924 -0.613660 1.355894 11 1 0 -0.959882 -1.635563 1.726030 12 1 0 -1.137602 0.070028 2.154448 13 6 0 -0.363168 1.894510 0.361654 14 1 0 -0.700763 2.130533 1.387640 15 1 0 -0.206053 2.832350 -0.201039 16 6 0 0.788536 0.944225 0.311209 17 16 0 -1.970960 -0.287497 -0.155288 18 8 0 -1.735948 -1.340492 -1.125096 19 8 0 -1.502788 1.293074 -0.324240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394674 0.000000 3 C 2.807242 2.439798 0.000000 4 C 2.427724 2.808156 1.406184 0.000000 5 C 1.403297 2.423604 2.423600 1.393298 0.000000 6 H 1.088253 2.157359 3.895106 3.410004 2.161338 7 H 2.157679 1.088836 3.426020 3.896959 3.411749 8 H 3.414273 3.896522 2.164304 1.088438 2.156411 9 H 2.161191 3.407948 3.410564 2.153900 1.089625 10 C 4.261748 3.757498 1.478575 2.521382 3.775303 11 H 4.846997 4.596530 2.171898 2.686844 4.063509 12 H 4.898190 4.184854 2.175773 3.361815 4.566877 13 C 3.795657 2.544138 2.457631 3.751869 4.263289 14 H 4.564661 3.353498 2.822531 4.197209 4.897777 15 H 4.085085 2.717026 3.420823 4.594924 4.849505 16 C 2.420526 1.403111 1.410539 2.432157 2.794813 17 S 4.848628 4.193436 2.696180 3.673972 4.628244 18 O 4.812979 4.515676 3.160295 3.623420 4.414676 19 O 4.495432 3.449795 2.859288 4.090133 4.751657 6 7 8 9 10 6 H 0.000000 7 H 2.488011 0.000000 8 H 4.307832 4.985288 0.000000 9 H 2.483637 4.307922 2.482394 0.000000 10 C 5.345132 4.622398 2.755936 4.654685 0.000000 11 H 5.913336 5.546097 2.464507 4.756724 1.096231 12 H 5.977242 4.916657 3.628273 5.495519 1.099068 13 C 4.680904 2.786208 4.611893 5.347515 2.735932 14 H 5.489684 3.609663 4.935329 5.978231 2.746834 15 H 4.784122 2.508701 5.538588 5.915170 3.830430 16 C 3.408627 2.163851 3.419436 3.883983 2.468983 17 S 5.823885 4.834604 4.013952 5.497774 1.929210 18 O 5.683949 5.233704 3.805227 5.078959 2.743757 19 O 5.389308 3.773918 4.776190 5.765932 2.632280 11 12 13 14 15 11 H 0.000000 12 H 1.767531 0.000000 13 C 3.831319 2.672563 0.000000 14 H 3.790136 2.241541 1.105587 0.000000 15 H 4.923830 3.747870 1.104922 1.805875 0.000000 16 C 3.422571 2.805666 1.493991 2.187245 2.194680 17 S 2.525652 2.481369 2.759236 3.137020 3.584751 18 O 2.969556 3.619806 3.815782 4.408340 4.539501 19 O 3.615975 2.788028 1.459764 2.067635 2.016450 16 17 18 19 16 C 0.000000 17 S 3.057708 0.000000 18 O 3.695393 1.450708 0.000000 19 O 2.403260 1.657087 2.762500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694542 0.8546771 0.7097892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7427373392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000094 -0.000080 -0.000223 Rot= 1.000000 -0.000035 0.000058 -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) = -0.649648779587E-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=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.50D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.81D-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 0.000757816 0.000570497 0.002483628 2 6 -0.000933490 0.000237958 0.001037070 3 6 -0.003177907 -0.003363661 -0.006445009 4 6 0.000103155 -0.000684631 0.000783793 5 6 0.001633533 0.000956584 0.002028050 6 1 0.000102502 0.000176403 0.000295683 7 1 -0.000007965 0.000072927 0.000260032 8 1 0.000208577 -0.000034004 0.000199242 9 1 0.000212927 0.000114086 0.000282053 10 6 -0.006578955 -0.002844551 -0.010309263 11 1 -0.000464135 -0.000422880 -0.001014943 12 1 0.000056570 -0.000675708 -0.000201972 13 6 -0.001982377 -0.000525608 -0.005232719 14 1 0.000458841 0.000298641 -0.000328176 15 1 0.000142456 -0.000053532 -0.000478518 16 6 -0.003265258 -0.003063246 -0.005765696 17 16 0.004185605 -0.002874544 0.021763931 18 8 0.006258790 0.006431850 0.001851048 19 8 0.002289316 0.005683420 -0.001208232 ------------------------------------------------------------------- Cartesian Forces: Max 0.021763931 RMS 0.004079847 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 = 0.000002072 at pt 33 Maximum DWI gradient std dev = 0.004052720 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26423 NET REACTION COORDINATE UP TO THIS POINT = 4.24659 # 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 2.826482 0.144884 -0.719689 2 6 0 1.941941 1.188725 -0.446272 3 6 0 0.532808 -0.349102 0.818640 4 6 0 1.458874 -1.379257 0.585210 5 6 0 2.581073 -1.136779 -0.205994 6 1 0 3.699593 0.319411 -1.345499 7 1 0 2.126688 2.182518 -0.850937 8 1 0 1.270170 -2.377713 0.975081 9 1 0 3.265183 -1.952151 -0.439285 10 6 0 -0.826098 -0.619315 1.340966 11 1 0 -0.967111 -1.644795 1.707062 12 1 0 -1.135771 0.056301 2.152733 13 6 0 -0.364988 1.894599 0.353263 14 1 0 -0.692790 2.136649 1.381361 15 1 0 -0.202408 2.831642 -0.210637 16 6 0 0.783140 0.939104 0.301573 17 16 0 -1.969445 -0.288937 -0.142109 18 8 0 -1.727565 -1.331748 -1.122968 19 8 0 -1.501757 1.299211 -0.326562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395269 0.000000 3 C 2.805605 2.439379 0.000000 4 C 2.428193 2.809242 1.404745 0.000000 5 C 1.402416 2.423674 2.421921 1.394320 0.000000 6 H 1.088311 2.157234 3.893448 3.410855 2.161030 7 H 2.158446 1.088810 3.425936 3.898042 3.411766 8 H 3.414359 3.897563 2.164125 1.088358 2.157156 9 H 2.160704 3.408244 3.408522 2.154194 1.089616 10 C 4.262821 3.758360 1.480697 2.523842 3.777521 11 H 4.845970 4.596550 2.172066 2.685976 4.062938 12 H 4.894702 4.184438 2.174468 3.354123 4.560916 13 C 3.794498 2.541542 2.461058 3.754785 4.263953 14 H 4.557062 3.343742 2.828021 4.198228 4.894202 15 H 4.080683 2.711628 3.423022 4.596183 4.847283 16 C 2.418472 1.401571 1.410496 2.431433 2.792754 17 S 4.850022 4.192248 2.681031 3.670309 4.629269 18 O 4.804417 4.502886 3.137630 3.615733 4.409446 19 O 4.496740 3.447549 2.857950 4.095224 4.755847 6 7 8 9 10 6 H 0.000000 7 H 2.487929 0.000000 8 H 4.308326 4.986348 0.000000 9 H 2.483935 4.308261 2.482260 0.000000 10 C 5.346044 4.623164 2.760466 4.656644 0.000000 11 H 5.912222 5.546465 2.465439 4.755375 1.097962 12 H 5.973910 4.917974 3.619370 5.488245 1.100600 13 C 4.678444 2.782345 4.616606 5.348249 2.740063 14 H 5.480069 3.596487 4.939407 5.974831 2.759482 15 H 4.777534 2.501206 5.541821 5.912795 3.834783 16 C 3.406254 2.163210 3.419369 3.881851 2.469546 17 S 5.827197 4.836200 4.013253 5.500539 1.901552 18 O 5.677138 5.222962 3.805557 5.077387 2.718671 19 O 5.390017 3.771049 4.785146 5.771290 2.630191 11 12 13 14 15 11 H 0.000000 12 H 1.766578 0.000000 13 C 3.837009 2.685431 0.000000 14 H 3.805346 2.262542 1.105906 0.000000 15 H 4.929587 3.762871 1.105651 1.804978 0.000000 16 C 3.422764 2.808621 1.494604 2.185961 2.194393 17 S 2.502490 2.465867 2.754543 3.135965 3.586799 18 O 2.947093 3.606538 3.800683 4.401386 4.526839 19 O 3.617823 2.797441 1.452203 2.067058 2.012484 16 17 18 19 16 C 0.000000 17 S 3.046582 0.000000 18 O 3.672837 1.451911 0.000000 19 O 2.396870 1.665824 2.758115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7772446 0.8570213 0.7101295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9725128770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000210 -0.000116 -0.000153 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666613169131E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-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=4.22D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.17D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-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 0.001031160 0.000572199 0.002315668 2 6 -0.000515534 -0.000036850 0.000446920 3 6 -0.002663841 -0.002879949 -0.005687435 4 6 0.000127143 -0.000869618 0.000165115 5 6 0.001636611 0.000719968 0.002172824 6 1 0.000168534 0.000139901 0.000336560 7 1 0.000022854 0.000049156 0.000211966 8 1 0.000170797 -0.000037479 0.000152905 9 1 0.000268211 0.000128106 0.000347252 10 6 -0.003546001 -0.003187431 -0.006059617 11 1 -0.000221284 -0.000434008 -0.000731595 12 1 0.000141598 -0.000646364 -0.000039379 13 6 -0.000394037 0.000362722 -0.004084692 14 1 0.000308900 0.000247562 -0.000303004 15 1 0.000169033 -0.000030045 -0.000413883 16 6 -0.002640197 -0.002518558 -0.004826255 17 16 0.000406009 -0.001405080 0.016617537 18 8 0.005874235 0.006305733 0.001289318 19 8 -0.000344191 0.003520034 -0.001910204 ------------------------------------------------------------------- Cartesian Forces: Max 0.016617537 RMS 0.003104071 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 = 0.000001064 at pt 33 Maximum DWI gradient std dev = 0.003703601 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.51100 # 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 2.829272 0.146075 -0.714403 2 6 0 1.941070 1.188374 -0.445770 3 6 0 0.527418 -0.355193 0.806524 4 6 0 1.459242 -1.381401 0.584960 5 6 0 2.585092 -1.135321 -0.200929 6 1 0 3.705129 0.322956 -1.335782 7 1 0 2.127542 2.183562 -0.846132 8 1 0 1.274285 -2.379099 0.978327 9 1 0 3.273303 -1.948703 -0.429110 10 6 0 -0.831788 -0.626822 1.330580 11 1 0 -0.970491 -1.656428 1.690132 12 1 0 -1.130930 0.039978 2.154801 13 6 0 -0.365536 1.895401 0.344279 14 1 0 -0.685711 2.143047 1.373548 15 1 0 -0.198306 2.830631 -0.222019 16 6 0 0.777612 0.933738 0.291222 17 16 0 -1.970375 -0.289579 -0.129430 18 8 0 -1.717732 -1.320890 -1.121283 19 8 0 -1.503562 1.304153 -0.329772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395512 0.000000 3 C 2.804109 2.439110 0.000000 4 C 2.428685 2.810393 1.403741 0.000000 5 C 1.401875 2.423689 2.420245 1.394890 0.000000 6 H 1.088359 2.157075 3.891943 3.411465 2.160775 7 H 2.158966 1.088788 3.425923 3.899181 3.411836 8 H 3.414648 3.898656 2.164144 1.088277 2.157740 9 H 2.160243 3.408280 3.406751 2.154295 1.089629 10 C 4.264117 3.760200 1.481842 2.524709 3.778778 11 H 4.844482 4.596974 2.172028 2.683402 4.060768 12 H 4.891502 4.185567 2.173506 3.345700 4.554077 13 C 3.793119 2.538601 2.464997 3.758347 4.264825 14 H 4.550005 3.334862 2.834502 4.200527 4.891301 15 H 4.076213 2.706290 3.425500 4.597814 4.845258 16 C 2.416817 1.400582 1.410489 2.431208 2.791094 17 S 4.854750 4.193307 2.668199 3.669428 4.633862 18 O 4.795079 4.487712 3.112830 3.606673 4.404065 19 O 4.501393 3.448529 2.858229 4.102089 4.762848 6 7 8 9 10 6 H 0.000000 7 H 2.488050 0.000000 8 H 4.308736 4.987441 0.000000 9 H 2.483740 4.308397 2.482376 0.000000 10 C 5.347447 4.625361 2.762264 4.657859 0.000000 11 H 5.910630 5.547609 2.463319 4.752515 1.099366 12 H 5.970906 4.921198 3.608474 5.479846 1.101566 13 C 4.676056 2.777688 4.621945 5.349431 2.748052 14 H 5.471077 3.583715 4.944450 5.972084 2.774050 15 H 4.771343 2.493548 5.545325 5.910752 3.842635 16 C 3.404490 2.162855 3.419603 3.880183 2.470988 17 S 5.834538 4.839733 4.015101 5.508054 1.881952 18 O 5.670597 5.209897 3.805303 5.077764 2.697826 19 O 5.394930 3.771591 4.795195 5.780084 2.633764 11 12 13 14 15 11 H 0.000000 12 H 1.766197 0.000000 13 C 3.846138 2.703037 0.000000 14 H 3.823262 2.287241 1.106000 0.000000 15 H 4.938247 3.782433 1.106035 1.804486 0.000000 16 C 3.423708 2.813231 1.494790 2.185217 2.194091 17 S 2.485728 2.455807 2.752098 3.134801 3.589500 18 O 2.928311 3.595696 3.784288 4.391823 4.511370 19 O 3.623425 2.812489 1.448800 2.067347 2.011327 16 17 18 19 16 C 0.000000 17 S 3.037250 0.000000 18 O 3.647638 1.452998 0.000000 19 O 2.393030 1.672732 2.750129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846530 0.8584789 0.7100470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1355739016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000340 -0.000171 -0.000075 Rot= 1.000000 -0.000030 0.000078 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679836212833E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.19D-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=4.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.84D-08 Max=2.69D-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 0.001313162 0.000471238 0.002184567 2 6 -0.000267334 -0.000268092 0.000034916 3 6 -0.001917022 -0.002362559 -0.004638165 4 6 0.000183444 -0.000899776 -0.000331884 5 6 0.001757515 0.000510821 0.002132668 6 1 0.000211172 0.000116142 0.000358317 7 1 0.000027758 0.000015485 0.000138047 8 1 0.000122860 -0.000044952 0.000074545 9 1 0.000293525 0.000125679 0.000374708 10 6 -0.001484272 -0.003076790 -0.002964179 11 1 -0.000049312 -0.000389064 -0.000501094 12 1 0.000225574 -0.000587034 0.000083048 13 6 -0.000180173 0.000257323 -0.003597381 14 1 0.000220853 0.000199855 -0.000288207 15 1 0.000117580 -0.000056744 -0.000396897 16 6 -0.002069519 -0.002056311 -0.004049460 17 16 -0.002204737 -0.000224747 0.012313879 18 8 0.005219508 0.006058586 0.000716501 19 8 -0.001520583 0.002210941 -0.001643930 ------------------------------------------------------------------- Cartesian Forces: Max 0.012313879 RMS 0.002433046 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 = 0.000000407 at pt 33 Maximum DWI gradient std dev = 0.003712286 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26444 NET REACTION COORDINATE UP TO THIS POINT = 4.77544 # 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 2.833413 0.147236 -0.708265 2 6 0 1.940535 1.187363 -0.446132 3 6 0 0.522901 -0.361242 0.794798 4 6 0 1.459904 -1.383961 0.583536 5 6 0 2.590372 -1.134066 -0.195027 6 1 0 3.713073 0.326704 -1.323566 7 1 0 2.128401 2.183706 -0.842905 8 1 0 1.277772 -2.381061 0.979551 9 1 0 3.283748 -1.944922 -0.416507 10 6 0 -0.834265 -0.635097 1.324648 11 1 0 -0.970481 -1.668871 1.676103 12 1 0 -1.123098 0.022726 2.160218 13 6 0 -0.366177 1.895626 0.334408 14 1 0 -0.679266 2.149287 1.364450 15 1 0 -0.195280 2.828296 -0.235561 16 6 0 0.772323 0.928306 0.280551 17 16 0 -1.973539 -0.289376 -0.117850 18 8 0 -1.707352 -1.308250 -1.120384 19 8 0 -1.507606 1.307889 -0.332725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395639 0.000000 3 C 2.802894 2.438805 0.000000 4 C 2.428959 2.811215 1.403054 0.000000 5 C 1.401506 2.423711 2.418976 1.395193 0.000000 6 H 1.088396 2.156969 3.890750 3.411771 2.160534 7 H 2.159254 1.088770 3.425852 3.899983 3.411858 8 H 3.414825 3.899420 2.164170 1.088213 2.158135 9 H 2.159873 3.408271 3.405522 2.154337 1.089638 10 C 4.265753 3.762518 1.482443 2.524531 3.779751 11 H 4.842837 4.597387 2.171815 2.679859 4.057932 12 H 4.888526 4.187516 2.172813 3.337154 4.546999 13 C 3.792284 2.536100 2.468982 3.761958 4.266207 14 H 4.543487 3.326690 2.841208 4.203536 4.889060 15 H 4.072409 2.701612 3.427912 4.599312 4.843740 16 C 2.415765 1.399964 1.410530 2.431285 2.790135 17 S 4.862716 4.196249 2.659005 3.671320 4.642062 18 O 4.786108 4.470993 3.088490 3.597302 4.399665 19 O 4.509168 3.452110 2.860116 4.109952 4.772371 6 7 8 9 10 6 H 0.000000 7 H 2.488107 0.000000 8 H 4.308947 4.988187 0.000000 9 H 2.483417 4.308388 2.482565 0.000000 10 C 5.349428 4.628318 2.761917 4.658894 0.000000 11 H 5.908977 5.548948 2.459073 4.749072 1.100347 12 H 5.968057 4.925529 3.596713 5.470963 1.101968 13 C 4.674471 2.773442 4.626968 5.351228 2.757579 14 H 5.462589 3.571638 4.949969 5.969911 2.788979 15 H 4.766229 2.486737 5.548314 5.909314 3.851967 16 C 3.403399 2.162667 3.419940 3.879250 2.472952 17 S 5.845585 4.844353 4.018764 5.519882 1.870366 18 O 5.665276 5.194588 3.804158 5.080538 2.682088 19 O 5.403700 3.774637 4.805076 5.791793 2.641111 11 12 13 14 15 11 H 0.000000 12 H 1.766114 0.000000 13 C 3.856290 2.722916 0.000000 14 H 3.841909 2.313546 1.106053 0.000000 15 H 4.947718 3.804186 1.106320 1.804254 0.000000 16 C 3.424947 2.818838 1.494923 2.184661 2.193762 17 S 2.475359 2.451582 2.749979 3.133597 3.591092 18 O 2.914338 3.588203 3.765633 4.380173 4.492247 19 O 3.631115 2.830946 1.446845 2.067485 2.010790 16 17 18 19 16 C 0.000000 17 S 3.030055 0.000000 18 O 3.621268 1.453972 0.000000 19 O 2.391290 1.677653 2.739432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7919928 0.8589153 0.7095659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2411113862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000433 -0.000218 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690646913507E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.07D-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=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.44D-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=2.56D-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 0.001535217 0.000377748 0.002087793 2 6 -0.000130008 -0.000451309 -0.000247370 3 6 -0.001250877 -0.001913190 -0.003588323 4 6 0.000284742 -0.000842288 -0.000629770 5 6 0.001874188 0.000350865 0.001993952 6 1 0.000230703 0.000104396 0.000364368 7 1 0.000015550 -0.000015193 0.000060259 8 1 0.000083077 -0.000055418 -0.000001451 9 1 0.000291249 0.000114304 0.000365354 10 6 -0.000408842 -0.002621436 -0.001303521 11 1 0.000029641 -0.000311745 -0.000345378 12 1 0.000257415 -0.000494367 0.000126248 13 6 -0.000273367 -0.000072795 -0.003274354 14 1 0.000173597 0.000157686 -0.000272773 15 1 0.000058598 -0.000091837 -0.000386761 16 6 -0.001605143 -0.001733766 -0.003438956 17 16 -0.003397192 0.000405910 0.009333106 18 8 0.004381868 0.005752329 0.000243958 19 8 -0.002150415 0.001340107 -0.001086382 ------------------------------------------------------------------- Cartesian Forces: Max 0.009333106 RMS 0.002013238 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 = 0.000000088 at pt 32 Maximum DWI gradient std dev = 0.003840676 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26482 NET REACTION COORDINATE UP TO THIS POINT = 5.04026 # 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 2.838848 0.148339 -0.701390 2 6 0 1.940250 1.185687 -0.447329 3 6 0 0.519547 -0.367007 0.784228 4 6 0 1.461000 -1.386696 0.581234 5 6 0 2.596811 -1.133027 -0.188626 6 1 0 3.722996 0.330741 -1.309399 7 1 0 2.128776 2.182756 -0.841946 8 1 0 1.280561 -2.383597 0.978424 9 1 0 3.295685 -1.941160 -0.402629 10 6 0 -0.834689 -0.642998 1.321498 11 1 0 -0.968698 -1.680493 1.664779 12 1 0 -1.113601 0.006494 2.166982 13 6 0 -0.367218 1.894884 0.323879 14 1 0 -0.673047 2.155154 1.354535 15 1 0 -0.193696 2.824404 -0.250917 16 6 0 0.767497 0.922850 0.269867 17 16 0 -1.978082 -0.288663 -0.107340 18 8 0 -1.697401 -1.294330 -1.120409 19 8 0 -1.513537 1.310509 -0.334713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395749 0.000000 3 C 2.802107 2.438440 0.000000 4 C 2.428976 2.811544 1.402607 0.000000 5 C 1.401217 2.423724 2.418318 1.395386 0.000000 6 H 1.088422 2.156914 3.890014 3.411849 2.160333 7 H 2.159354 1.088766 3.425690 3.900302 3.411789 8 H 3.414782 3.899712 2.164138 1.088177 2.158343 9 H 2.159621 3.408280 3.404927 2.154411 1.089633 10 C 4.267688 3.764721 1.482830 2.524136 3.780978 11 H 4.841569 4.597605 2.171518 2.676531 4.055575 12 H 4.885645 4.189406 2.172253 3.329286 4.540326 13 C 3.792157 2.534192 2.472736 3.765286 4.268065 14 H 4.537349 3.319021 2.847600 4.206762 4.887275 15 H 4.069469 2.697721 3.430065 4.600420 4.842735 16 C 2.415306 1.399573 1.410594 2.431439 2.789845 17 S 4.873057 4.200313 2.653145 3.675200 4.652871 18 O 4.778538 4.453766 3.066337 3.588818 4.397101 19 O 4.519772 3.457876 2.863480 4.118464 4.784054 6 7 8 9 10 6 H 0.000000 7 H 2.487972 0.000000 8 H 4.308973 4.988466 0.000000 9 H 2.483216 4.308289 2.482696 0.000000 10 C 5.351848 4.631145 2.760737 4.660238 0.000000 11 H 5.907858 5.550019 2.454508 4.746271 1.100997 12 H 5.965151 4.929784 3.585697 5.462422 1.102033 13 C 4.673755 2.769838 4.631307 5.353494 2.766698 14 H 5.454376 3.560267 4.955634 5.968102 2.803012 15 H 4.762270 2.480908 5.550495 5.908418 3.860860 16 C 3.402888 2.162538 3.420216 3.878986 2.474835 17 S 5.859257 4.849107 4.023231 5.534488 1.863996 18 O 5.661914 5.177577 3.802612 5.085715 2.670471 19 O 5.415831 3.779490 4.814326 5.805736 2.649540 11 12 13 14 15 11 H 0.000000 12 H 1.766106 0.000000 13 C 3.865632 2.742286 0.000000 14 H 3.859514 2.338995 1.106130 0.000000 15 H 4.956270 3.825321 1.106575 1.804203 0.000000 16 C 3.426010 2.824408 1.495107 2.184089 2.193403 17 S 2.469099 2.450916 2.747492 3.132481 3.591077 18 O 2.904721 3.583282 3.745189 4.367332 4.470024 19 O 3.638806 2.849366 1.445436 2.067222 2.010194 16 17 18 19 16 C 0.000000 17 S 3.024608 0.000000 18 O 3.595063 1.454804 0.000000 19 O 2.391425 1.680730 2.726960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7996275 0.8584520 0.7087589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3068867364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000475 -0.000236 -0.000029 Rot= 1.000000 0.000014 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) = -0.699884949705E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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=9.55D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.31D-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=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.45D-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 0.001661471 0.000318462 0.001997298 2 6 -0.000047310 -0.000572799 -0.000436017 3 6 -0.000771982 -0.001568871 -0.002763341 4 6 0.000386747 -0.000753860 -0.000734350 5 6 0.001910939 0.000251988 0.001839489 6 1 0.000233625 0.000097619 0.000359506 7 1 0.000000398 -0.000037316 -0.000003451 8 1 0.000059058 -0.000061872 -0.000050997 9 1 0.000273523 0.000100316 0.000338283 10 6 0.000054015 -0.002064524 -0.000602864 11 1 0.000050359 -0.000234683 -0.000242030 12 1 0.000246664 -0.000387057 0.000117254 13 6 -0.000342749 -0.000325401 -0.002981494 14 1 0.000151920 0.000127522 -0.000255724 15 1 0.000017444 -0.000117260 -0.000370826 16 6 -0.001246105 -0.001509442 -0.002966624 17 16 -0.003638349 0.000552686 0.007379282 18 8 0.003492335 0.005380819 -0.000125948 19 8 -0.002492003 0.000803674 -0.000497446 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379282 RMS 0.001727288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004208760 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 5.30546 # 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 2.845363 0.149414 -0.693894 2 6 0 1.940171 1.183452 -0.449271 3 6 0 0.517221 -0.372467 0.774779 4 6 0 1.462575 -1.389464 0.578494 5 6 0 2.604159 -1.132127 -0.181853 6 1 0 3.734424 0.335061 -1.293732 7 1 0 2.128566 2.180813 -0.843246 8 1 0 1.282944 -2.386546 0.975556 9 1 0 3.308476 -1.937521 -0.388103 10 6 0 -0.834020 -0.649978 1.319626 11 1 0 -0.966324 -1.690503 1.655743 12 1 0 -1.103552 -0.007576 2.173460 13 6 0 -0.368524 1.893317 0.312930 14 1 0 -0.666533 2.160833 1.344144 15 1 0 -0.193273 2.819169 -0.267690 16 6 0 0.763176 0.917366 0.259223 17 16 0 -1.983260 -0.287852 -0.097652 18 8 0 -1.688531 -1.279583 -1.121401 19 8 0 -1.520999 1.312332 -0.335352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395868 0.000000 3 C 2.801715 2.438026 0.000000 4 C 2.428832 2.811458 1.402321 0.000000 5 C 1.400968 2.423695 2.418168 1.395552 0.000000 6 H 1.088439 2.156901 3.889695 3.411820 2.160188 7 H 2.159325 1.088778 3.425445 3.900227 3.411627 8 H 3.414573 3.899611 2.164061 1.088162 2.158419 9 H 2.159463 3.408295 3.404819 2.154537 1.089616 10 C 4.269795 3.766510 1.483146 2.523977 3.782589 11 H 4.840976 4.597653 2.171226 2.674068 4.054244 12 H 4.882653 4.190647 2.171718 3.322430 4.534229 13 C 3.792619 2.532771 2.476212 3.768302 4.270241 14 H 4.531316 3.311574 2.853605 4.209980 4.885660 15 H 4.067254 2.694462 3.431922 4.601137 4.842079 16 C 2.415303 1.399315 1.410660 2.431576 2.790016 17 S 4.884906 4.204959 2.649660 3.680285 4.665222 18 O 4.772944 4.436866 3.046917 3.582064 4.396780 19 O 4.532775 3.465442 2.867975 4.127533 4.797486 6 7 8 9 10 6 H 0.000000 7 H 2.487672 0.000000 8 H 4.308894 4.988375 0.000000 9 H 2.483189 4.308134 2.482734 0.000000 10 C 5.354495 4.633390 2.759636 4.662014 0.000000 11 H 5.907567 5.550709 2.450784 4.744707 1.101440 12 H 5.961949 4.933168 3.576288 5.454566 1.101981 13 C 4.673724 2.766741 4.635046 5.356033 2.774612 14 H 5.446123 3.549317 4.961349 5.966396 2.815904 15 H 4.759239 2.475823 5.551969 5.907863 3.868477 16 C 3.402802 2.162412 3.420399 3.879171 2.476299 17 S 5.874566 4.853589 4.027950 5.550517 1.860259 18 O 5.660849 5.159646 3.801613 5.093201 2.661804 19 O 5.430747 3.785702 4.823099 5.821354 2.657359 11 12 13 14 15 11 H 0.000000 12 H 1.766099 0.000000 13 C 3.873535 2.759572 0.000000 14 H 3.875533 2.362361 1.106245 0.000000 15 H 4.963300 3.844257 1.106813 1.804271 0.000000 16 C 3.426721 2.829222 1.495362 2.183422 2.193009 17 S 2.464950 2.451610 2.744713 3.131869 3.589784 18 O 2.898787 3.579988 3.723844 4.354292 4.445716 19 O 3.645428 2.865408 1.444303 2.066585 2.009475 16 17 18 19 16 C 0.000000 17 S 3.020400 0.000000 18 O 3.569814 1.455492 0.000000 19 O 2.393109 1.682491 2.713663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8076630 0.8572916 0.7076885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3460461794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 0.000074 -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) = -0.707963495626E-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=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.53D-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=8.16D-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=6.17D-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 0.001688427 0.000281200 0.001893485 2 6 0.000014339 -0.000630700 -0.000553759 3 6 -0.000457186 -0.001309309 -0.002193323 4 6 0.000462784 -0.000657751 -0.000705928 5 6 0.001867330 0.000199376 0.001707837 6 1 0.000224926 0.000090926 0.000346717 7 1 -0.000009318 -0.000051136 -0.000046756 8 1 0.000047917 -0.000060972 -0.000071423 9 1 0.000250345 0.000087834 0.000309509 10 6 0.000236657 -0.001569498 -0.000349470 11 1 0.000049850 -0.000172411 -0.000168785 12 1 0.000219618 -0.000287518 0.000089773 13 6 -0.000345081 -0.000451992 -0.002701390 14 1 0.000145748 0.000109680 -0.000239144 15 1 -0.000006725 -0.000131406 -0.000350347 16 6 -0.000973524 -0.001332830 -0.002607532 17 16 -0.003436500 0.000430784 0.006007425 18 8 0.002643065 0.004944311 -0.000415959 19 8 -0.002622672 0.000511411 0.000049074 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007425 RMS 0.001504094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004537433 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 5.57083 # 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 2.852688 0.150476 -0.685904 2 6 0 1.940304 1.180808 -0.451851 3 6 0 0.515685 -0.377653 0.766112 4 6 0 1.464614 -1.392174 0.575700 5 6 0 2.612166 -1.131279 -0.174691 6 1 0 3.746910 0.339564 -1.276947 7 1 0 2.127961 2.178093 -0.846439 8 1 0 1.285257 -2.389660 0.971860 9 1 0 3.321780 -1.933973 -0.373048 10 6 0 -0.832761 -0.655972 1.318198 11 1 0 -0.963804 -1.698799 1.648657 12 1 0 -1.093491 -0.019186 2.178879 13 6 0 -0.369875 1.891221 0.301717 14 1 0 -0.659253 2.166661 1.333465 15 1 0 -0.193645 2.812898 -0.285640 16 6 0 0.759321 0.911874 0.248532 17 16 0 -1.988638 -0.287224 -0.088637 18 8 0 -1.681121 -1.264394 -1.123360 19 8 0 -1.529636 1.313693 -0.334406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395997 0.000000 3 C 2.801580 2.437576 0.000000 4 C 2.428613 2.811117 1.402132 0.000000 5 C 1.400744 2.423626 2.418325 1.395718 0.000000 6 H 1.088448 2.156919 3.889641 3.411759 2.160091 7 H 2.159220 1.088803 3.425141 3.899912 3.411399 8 H 3.414280 3.899267 2.163965 1.088159 2.158423 9 H 2.159364 3.408305 3.404994 2.154701 1.089594 10 C 4.271922 3.767855 1.483431 2.524129 3.784462 11 H 4.841033 4.597621 2.170991 2.672540 4.053916 12 H 4.879354 4.191019 2.171142 3.316501 4.528569 13 C 3.793481 2.531695 2.479449 3.771087 4.272591 14 H 4.525105 3.304082 2.859353 4.213113 4.883966 15 H 4.065569 2.691669 3.433503 4.601560 4.841634 16 C 2.415592 1.399137 1.410719 2.431690 2.790453 17 S 4.897626 4.209944 2.647718 3.686083 4.678379 18 O 4.769555 4.420935 3.030244 3.577539 4.398865 19 O 4.547679 3.474470 2.873174 4.137093 4.812268 6 7 8 9 10 6 H 0.000000 7 H 2.487272 0.000000 8 H 4.308774 4.988059 0.000000 9 H 2.483292 4.307945 2.482711 0.000000 10 C 5.357169 4.635025 2.758917 4.664098 0.000000 11 H 5.908038 5.551109 2.448186 4.744347 1.101755 12 H 5.958265 4.935417 3.568540 5.447326 1.101930 13 C 4.674157 2.764009 4.638371 5.358706 2.781310 14 H 5.437537 3.538456 4.967085 5.964563 2.828002 15 H 4.756895 2.471301 5.552933 5.907507 3.874767 16 C 3.402986 2.162279 3.420517 3.879614 2.477307 17 S 5.890794 4.857823 4.032775 5.567154 1.857743 18 O 5.662137 5.141645 3.802048 5.102972 2.655390 19 O 5.447867 3.793070 4.831643 5.838242 2.663891 11 12 13 14 15 11 H 0.000000 12 H 1.766085 0.000000 13 C 3.880108 2.774349 0.000000 14 H 3.890229 2.383530 1.106395 0.000000 15 H 4.968909 3.860606 1.107038 1.804415 0.000000 16 C 3.427116 2.833024 1.495671 2.182640 2.192573 17 S 2.461914 2.452502 2.741968 3.132282 3.587696 18 O 2.896089 3.577798 3.702447 4.341929 4.420257 19 O 3.650728 2.878088 1.443341 2.065651 2.008697 16 17 18 19 16 C 0.000000 17 S 3.017084 0.000000 18 O 3.545982 1.456049 0.000000 19 O 2.395955 1.683455 2.700358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8159849 0.8556032 0.7063941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3645133863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000505 -0.000203 -0.000064 Rot= 1.000000 0.000071 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) = -0.715100618645E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.97D-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=8.01D-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=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-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 0.001636781 0.000252172 0.001769536 2 6 0.000068409 -0.000639161 -0.000619007 3 6 -0.000257853 -0.001104189 -0.001812791 4 6 0.000510865 -0.000559188 -0.000604784 5 6 0.001772110 0.000173984 0.001604708 6 1 0.000208507 0.000082801 0.000327466 7 1 -0.000012122 -0.000058396 -0.000071898 8 1 0.000044278 -0.000054393 -0.000070693 9 1 0.000226498 0.000078427 0.000285407 10 6 0.000307042 -0.001189990 -0.000273801 11 1 0.000045504 -0.000126621 -0.000116316 12 1 0.000190522 -0.000207549 0.000060910 13 6 -0.000300635 -0.000482432 -0.002437155 14 1 0.000147623 0.000100294 -0.000224750 15 1 -0.000020457 -0.000137619 -0.000327941 16 6 -0.000765653 -0.001178257 -0.002332032 17 16 -0.003077620 0.000218827 0.004945193 18 8 0.001881595 0.004465205 -0.000632948 19 8 -0.002605394 0.000366083 0.000530897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945193 RMS 0.001317128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.004996451 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 5.83626 # 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 2.860559 0.151516 -0.677568 2 6 0 1.940678 1.177895 -0.454970 3 6 0 0.514729 -0.382573 0.757907 4 6 0 1.467085 -1.394741 0.573146 5 6 0 2.620644 -1.130417 -0.167075 6 1 0 3.760048 0.344112 -1.259423 7 1 0 2.127231 2.174814 -0.851089 8 1 0 1.287750 -2.392688 0.968150 9 1 0 3.335429 -1.930442 -0.357361 10 6 0 -0.831141 -0.661142 1.316798 11 1 0 -0.961201 -1.705629 1.643139 12 1 0 -1.083644 -0.028563 2.183009 13 6 0 -0.371088 1.888866 0.290341 14 1 0 -0.650868 2.172939 1.322587 15 1 0 -0.194558 2.805845 -0.304635 16 6 0 0.755884 0.906417 0.237702 17 16 0 -1.993992 -0.286907 -0.080258 18 8 0 -1.675382 -1.249093 -1.126235 19 8 0 -1.539137 1.314832 -0.331722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396132 0.000000 3 C 2.801563 2.437100 0.000000 4 C 2.428367 2.810652 1.401999 0.000000 5 C 1.400540 2.423539 2.418623 1.395884 0.000000 6 H 1.088453 2.156953 3.889702 3.411685 2.160023 7 H 2.159077 1.088835 3.424801 3.899482 3.411141 8 H 3.413955 3.898801 2.163868 1.088158 2.158396 9 H 2.159301 3.408316 3.405300 2.154884 1.089572 10 C 4.273939 3.768846 1.483687 2.524486 3.786412 11 H 4.841541 4.597572 2.170825 2.671724 4.054301 12 H 4.875660 4.190584 2.170492 3.311241 4.523132 13 C 3.794571 2.530855 2.482484 3.773716 4.275015 14 H 4.518505 3.296351 2.864983 4.216128 4.882013 15 H 4.064268 2.689247 3.434835 4.601791 4.841326 16 C 2.416040 1.399010 1.410768 2.431802 2.791033 17 S 4.910770 4.215173 2.646763 3.692329 4.691899 18 O 4.768413 4.406445 3.016195 3.575501 4.403397 19 O 4.564015 3.484688 2.878687 4.147040 4.828056 6 7 8 9 10 6 H 0.000000 7 H 2.486825 0.000000 8 H 4.308644 4.987628 0.000000 9 H 2.483468 4.307741 2.482668 0.000000 10 C 5.359708 4.636200 2.758533 4.666287 0.000000 11 H 5.909018 5.551345 2.446515 4.744847 1.101983 12 H 5.954039 4.936632 3.562088 5.440480 1.101923 13 C 4.674860 2.761562 4.641430 5.361427 2.787078 14 H 5.428404 3.527422 4.972808 5.962426 2.839815 15 H 4.755066 2.467289 5.553554 5.907283 3.879985 16 C 3.403318 2.162149 3.420604 3.880196 2.477971 17 S 5.907419 4.861968 4.037735 5.583970 1.855813 18 O 5.665681 5.124326 3.804524 5.115040 2.650819 19 O 5.466652 3.801522 4.840109 5.856095 2.668961 11 12 13 14 15 11 H 0.000000 12 H 1.766069 0.000000 13 C 3.885704 2.786837 0.000000 14 H 3.904146 2.402963 1.106575 0.000000 15 H 4.973425 3.874624 1.107253 1.804616 0.000000 16 C 3.427305 2.835890 1.496009 2.181744 2.192098 17 S 2.459579 2.453131 2.739553 3.134135 3.585167 18 O 2.896189 3.576442 3.681665 4.330896 4.394358 19 O 3.654760 2.887222 1.442504 2.064488 2.007921 16 17 18 19 16 C 0.000000 17 S 3.014456 0.000000 18 O 3.523862 1.456497 0.000000 19 O 2.399618 1.683952 2.687661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8244181 0.8535100 0.7049016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3645498709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000521 -0.000174 -0.000075 Rot= 1.000000 0.000100 0.000074 -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) = -0.721441899603E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.44D-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=7.85D-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=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-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 0.001535077 0.000225010 0.001627425 2 6 0.000116499 -0.000617343 -0.000647612 3 6 -0.000132156 -0.000933890 -0.001549465 4 6 0.000538225 -0.000460303 -0.000472125 5 6 0.001652046 0.000163338 0.001522420 6 1 0.000187889 0.000073559 0.000303040 7 1 -0.000010117 -0.000061039 -0.000084260 8 1 0.000044177 -0.000044927 -0.000057971 9 1 0.000203669 0.000071930 0.000266303 10 6 0.000331040 -0.000922128 -0.000269177 11 1 0.000042106 -0.000094781 -0.000081149 12 1 0.000163656 -0.000149465 0.000036297 13 6 -0.000235318 -0.000456902 -0.002193293 14 1 0.000152196 0.000095285 -0.000213469 15 1 -0.000028790 -0.000139461 -0.000305011 16 6 -0.000604200 -0.001037299 -0.002109214 17 16 -0.002690480 0.000018300 0.004068486 18 8 0.001228486 0.003971550 -0.000778881 19 8 -0.002494003 0.000298566 0.000937656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068486 RMS 0.001157368 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.005738425 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 6.10173 # 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 2.868754 0.152518 -0.669047 2 6 0 1.941311 1.174816 -0.458541 3 6 0 0.514204 -0.387220 0.749959 4 6 0 1.469968 -1.397087 0.571041 5 6 0 2.629457 -1.129490 -0.158958 6 1 0 3.773481 0.348574 -1.241553 7 1 0 2.126593 2.171145 -0.856831 8 1 0 1.290591 -2.395427 0.965028 9 1 0 3.349330 -1.926857 -0.340918 10 6 0 -0.829274 -0.665723 1.315191 11 1 0 -0.958467 -1.711369 1.638709 12 1 0 -1.074138 -0.036195 2.185864 13 6 0 -0.372035 1.886449 0.278872 14 1 0 -0.641206 2.179871 1.311540 15 1 0 -0.195862 2.798186 -0.324584 16 6 0 0.752830 0.901044 0.226695 17 16 0 -1.999213 -0.286917 -0.072532 18 8 0 -1.671406 -1.233962 -1.129916 19 8 0 -1.549238 1.315896 -0.327229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396265 0.000000 3 C 2.801572 2.436609 0.000000 4 C 2.428106 2.810140 1.401902 0.000000 5 C 1.400357 2.423453 2.418965 1.396038 0.000000 6 H 1.088453 2.156995 3.889781 3.411598 2.159971 7 H 2.158916 1.088868 3.424441 3.899006 3.410878 8 H 3.413624 3.898284 2.163777 1.088157 2.158357 9 H 2.159264 3.408331 3.405648 2.155070 1.089550 10 C 4.275761 3.769596 1.483908 2.524909 3.788274 11 H 4.842255 4.597525 2.170716 2.671326 4.055045 12 H 4.871605 4.189554 2.169763 3.306381 4.517755 13 C 3.795758 2.530172 2.485339 3.776234 4.277446 14 H 4.511397 3.288270 2.870592 4.219007 4.879700 15 H 4.063260 2.687151 3.435934 4.601896 4.841126 16 C 2.416564 1.398924 1.410805 2.431926 2.791689 17 S 4.924027 4.220592 2.646473 3.698903 4.705528 18 O 4.769464 4.393710 3.004629 3.576044 4.410340 19 O 4.581369 3.495866 2.884221 4.157255 4.844556 6 7 8 9 10 6 H 0.000000 7 H 2.486366 0.000000 8 H 4.308513 4.987148 0.000000 9 H 2.483673 4.307536 2.482632 0.000000 10 C 5.362004 4.637094 2.758318 4.668392 0.000000 11 H 5.910212 5.551506 2.445412 4.745784 1.102148 12 H 5.949340 4.937106 3.556453 5.433811 1.101969 13 C 4.675687 2.759350 4.644308 5.364140 2.792240 14 H 5.418615 3.516051 4.978480 5.959883 2.851804 15 H 4.753641 2.463790 5.553940 5.907171 3.884422 16 C 3.403719 2.162038 3.420679 3.880853 2.478434 17 S 5.924058 4.866155 4.042915 5.600746 1.854192 18 O 5.671303 5.108241 3.809359 5.129368 2.647759 19 O 5.486623 3.810992 4.848554 5.874657 2.672584 11 12 13 14 15 11 H 0.000000 12 H 1.766060 0.000000 13 C 3.890675 2.797522 0.000000 14 H 3.917837 2.421327 1.106776 0.000000 15 H 4.977165 3.886829 1.107456 1.804868 0.000000 16 C 3.427393 2.838058 1.496351 2.180739 2.191591 17 S 2.457756 2.453361 2.737647 3.137655 3.582382 18 O 2.898531 3.575720 3.661969 4.321606 4.368525 19 O 3.657630 2.893011 1.441769 2.063139 2.007191 16 17 18 19 16 C 0.000000 17 S 3.012396 0.000000 18 O 3.503651 1.456850 0.000000 19 O 2.403841 1.684149 2.676006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8328076 0.8511016 0.7032322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3473068966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 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) = -0.727101455673E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=7.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.95D-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=7.69D-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=9.70D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.68D-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 0.001407617 0.000198787 0.001473823 2 6 0.000155666 -0.000580695 -0.000652093 3 6 -0.000050837 -0.000789718 -0.001352640 4 6 0.000552495 -0.000364581 -0.000332393 5 6 0.001524719 0.000160796 0.001451071 6 1 0.000165925 0.000064108 0.000275070 7 1 -0.000006047 -0.000060807 -0.000088859 8 1 0.000045478 -0.000034630 -0.000040131 9 1 0.000182389 0.000067641 0.000250486 10 6 0.000332420 -0.000743591 -0.000295091 11 1 0.000039880 -0.000073720 -0.000060338 12 1 0.000139673 -0.000110647 0.000017052 13 6 -0.000167587 -0.000405837 -0.001972004 14 1 0.000156094 0.000091823 -0.000205447 15 1 -0.000034430 -0.000139402 -0.000282026 16 6 -0.000476664 -0.000909200 -0.001915530 17 16 -0.002329466 -0.000128460 0.003327152 18 8 0.000689171 0.003488084 -0.000860515 19 8 -0.002326495 0.000270049 0.001262413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488084 RMS 0.001020940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006788184 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 6.36721 # 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 2.877096 0.153469 -0.660502 2 6 0 1.942201 1.171639 -0.462497 3 6 0 0.514013 -0.391583 0.742177 4 6 0 1.473251 -1.399147 0.569532 5 6 0 2.638511 -1.128461 -0.150324 6 1 0 3.786909 0.352857 -1.223716 7 1 0 2.126158 2.167200 -0.863403 8 1 0 1.293891 -2.397736 0.962888 9 1 0 3.363411 -1.923159 -0.323662 10 6 0 -0.827237 -0.669951 1.313221 11 1 0 -0.955563 -1.716418 1.634833 12 1 0 -1.065072 -0.042659 2.187567 13 6 0 -0.372649 1.884090 0.267366 14 1 0 -0.630241 2.187558 1.300316 15 1 0 -0.197470 2.790031 -0.345390 16 6 0 0.750133 0.895793 0.215543 17 16 0 -2.004256 -0.287200 -0.065487 18 8 0 -1.669196 -1.219229 -1.134259 19 8 0 -1.559709 1.316974 -0.320949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396390 0.000000 3 C 2.801563 2.436109 0.000000 4 C 2.427834 2.809615 1.401830 0.000000 5 C 1.400196 2.423378 2.419306 1.396171 0.000000 6 H 1.088451 2.157037 3.889830 3.411490 2.159928 7 H 2.158747 1.088902 3.424072 3.898514 3.410625 8 H 3.413295 3.897752 2.163694 1.088155 2.158311 9 H 2.159248 3.408356 3.405996 2.155247 1.089528 10 C 4.277345 3.770201 1.484092 2.525281 3.789935 11 H 4.842965 4.597467 2.170639 2.671079 4.055841 12 H 4.867304 4.188203 2.168964 3.301693 4.512341 13 C 3.796950 2.529588 2.488032 3.778663 4.279837 14 H 4.503747 3.279796 2.876249 4.221750 4.876995 15 H 4.062476 2.685349 3.436813 4.601913 4.841014 16 C 2.417120 1.398876 1.410827 2.432068 2.792388 17 S 4.937189 4.226151 2.646676 3.705770 4.719132 18 O 4.772580 4.382887 2.995398 3.579141 4.419583 19 O 4.599378 3.507781 2.889589 4.167626 4.861513 6 7 8 9 10 6 H 0.000000 7 H 2.485913 0.000000 8 H 4.308380 4.986647 0.000000 9 H 2.483887 4.307337 2.482609 0.000000 10 C 5.364003 4.637850 2.758108 4.670273 0.000000 11 H 5.911365 5.551637 2.444534 4.746786 1.102268 12 H 5.944325 4.937189 3.551187 5.427155 1.102062 13 C 4.676529 2.757322 4.647057 5.366806 2.797067 14 H 5.408150 3.504259 4.984081 5.956892 2.864320 15 H 4.752531 2.460793 5.554159 5.907158 3.888325 16 C 3.404152 2.161954 3.420750 3.881553 2.478819 17 S 5.940434 4.870428 4.048419 5.617372 1.852757 18 O 5.678780 5.093719 3.816647 5.145845 2.645895 19 O 5.507343 3.821355 4.856989 5.893689 2.674864 11 12 13 14 15 11 H 0.000000 12 H 1.766063 0.000000 13 C 3.895306 2.806952 0.000000 14 H 3.931763 2.439294 1.106993 0.000000 15 H 4.980369 3.897786 1.107650 1.805163 0.000000 16 C 3.427452 2.839813 1.496682 2.179639 2.191058 17 S 2.456320 2.453185 2.736317 3.142891 3.579410 18 O 2.902471 3.575445 3.643648 4.314253 4.343093 19 O 3.659446 2.895845 1.441126 2.061632 2.006537 16 17 18 19 16 C 0.000000 17 S 3.010832 0.000000 18 O 3.485461 1.457126 0.000000 19 O 2.408441 1.684119 2.665667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8410381 0.8484468 0.7014069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3138416506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000555 -0.000124 -0.000089 Rot= 1.000000 0.000150 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) = -0.732174801687E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.51D-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=7.53D-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=5.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001270841 0.000174837 0.001316618 2 6 0.000182993 -0.000538850 -0.000641294 3 6 0.000004002 -0.000668623 -0.001193013 4 6 0.000558844 -0.000276089 -0.000199474 5 6 0.001399861 0.000162939 0.001383078 6 1 0.000144551 0.000055291 0.000245357 7 1 -0.000001956 -0.000059015 -0.000089144 8 1 0.000047193 -0.000024717 -0.000021424 9 1 0.000162854 0.000064925 0.000236263 10 6 0.000320798 -0.000630208 -0.000332538 11 1 0.000038094 -0.000060589 -0.000050367 12 1 0.000118478 -0.000086697 0.000002911 13 6 -0.000107774 -0.000348038 -0.001773212 14 1 0.000157533 0.000088270 -0.000200187 15 1 -0.000038572 -0.000138736 -0.000259058 16 6 -0.000375484 -0.000795629 -0.001737466 17 16 -0.002014828 -0.000213489 0.002700927 18 8 0.000259622 0.003034321 -0.000889862 19 8 -0.002127048 0.000260098 0.001501884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034321 RMS 0.000904974 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 = 0.000000018 at pt 15 Maximum DWI gradient std dev = 0.008127993 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 6.63270 # 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 2.885443 0.154369 -0.652076 2 6 0 1.943312 1.168406 -0.466779 3 6 0 0.514095 -0.395672 0.734543 4 6 0 1.476935 -1.400876 0.568709 5 6 0 2.647736 -1.127293 -0.141194 6 1 0 3.800093 0.356910 -1.206248 7 1 0 2.125941 2.163055 -0.870630 8 1 0 1.297727 -2.399532 0.961964 9 1 0 3.377612 -1.919299 -0.305614 10 6 0 -0.825092 -0.674037 1.310791 11 1 0 -0.952486 -1.721139 1.631010 12 1 0 -1.056520 -0.048510 2.188280 13 6 0 -0.372909 1.881848 0.255869 14 1 0 -0.618071 2.196013 1.288890 15 1 0 -0.199326 2.781449 -0.366929 16 6 0 0.747767 0.890682 0.204322 17 16 0 -2.009113 -0.287672 -0.059133 18 8 0 -1.668679 -1.205052 -1.139110 19 8 0 -1.570336 1.318113 -0.312997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396502 0.000000 3 C 2.801526 2.435606 0.000000 4 C 2.427550 2.809084 1.401784 0.000000 5 C 1.400057 2.423314 2.419630 1.396276 0.000000 6 H 1.088446 2.157076 3.889838 3.411357 2.159891 7 H 2.158571 1.088933 3.423699 3.898014 3.410386 8 H 3.412971 3.897212 2.163621 1.088153 2.158257 9 H 2.159250 3.408388 3.406332 2.155407 1.089507 10 C 4.278688 3.770731 1.484240 2.525531 3.791337 11 H 4.843522 4.597372 2.170570 2.670793 4.056471 12 H 4.862906 4.186790 2.168111 3.297013 4.506854 13 C 3.798079 2.529051 2.490582 3.781014 4.282159 14 H 4.495584 3.270938 2.882002 4.224373 4.873910 15 H 4.061854 2.683799 3.437486 4.601860 4.840969 16 C 2.417691 1.398869 1.410831 2.432222 2.793114 17 S 4.950117 4.231784 2.647293 3.712941 4.732646 18 O 4.777579 4.373992 2.988340 3.584673 4.430951 19 O 4.617710 3.520197 2.894694 4.178058 4.878694 6 7 8 9 10 6 H 0.000000 7 H 2.485474 0.000000 8 H 4.308243 4.986134 0.000000 9 H 2.484101 4.307149 2.482599 0.000000 10 C 5.365694 4.638564 2.757785 4.671848 0.000000 11 H 5.912303 5.551745 2.443624 4.747582 1.102358 12 H 5.939182 4.937206 3.545932 5.420414 1.102193 13 C 4.677304 2.755418 4.649711 5.369394 2.801763 14 H 5.397054 3.492022 4.989609 5.953463 2.877590 15 H 4.751652 2.458250 5.554250 5.907222 3.891877 16 C 3.404602 2.161901 3.420816 3.882281 2.479214 17 S 5.956361 4.874758 4.054353 5.633805 1.851451 18 O 5.687856 5.080883 3.826338 5.164293 2.644925 19 O 5.528410 3.832407 4.865408 5.912959 2.675955 11 12 13 14 15 11 H 0.000000 12 H 1.766086 0.000000 13 C 3.899799 2.815638 0.000000 14 H 3.946259 2.457442 1.107220 0.000000 15 H 4.983202 3.908010 1.107832 1.805498 0.000000 16 C 3.427522 2.841412 1.496991 2.178462 2.190505 17 S 2.455172 2.452651 2.735545 3.149739 3.576251 18 O 2.907377 3.575451 3.626836 4.308852 4.318269 19 O 3.660321 2.896214 1.440569 2.059991 2.005974 16 17 18 19 16 C 0.000000 17 S 3.009703 0.000000 18 O 3.469312 1.457337 0.000000 19 O 2.413280 1.683900 2.656782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490329 0.8456015 0.6994493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654744954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000568 -0.000109 -0.000098 Rot= 1.000000 0.000170 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) = -0.736742234549E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-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=7.38D-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=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.47D-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=5.89D-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 0.001134648 0.000154452 0.001162771 2 6 0.000197273 -0.000496862 -0.000620879 3 6 0.000042471 -0.000569295 -0.001055541 4 6 0.000559530 -0.000197991 -0.000080912 5 6 0.001281972 0.000168053 0.001314016 6 1 0.000124819 0.000047629 0.000215582 7 1 0.000001076 -0.000056478 -0.000087128 8 1 0.000048854 -0.000015793 -0.000004203 9 1 0.000145131 0.000063302 0.000222550 10 6 0.000301329 -0.000561274 -0.000370233 11 1 0.000036151 -0.000052983 -0.000047531 12 1 0.000099960 -0.000073185 -0.000006834 13 6 -0.000060274 -0.000293704 -0.001595436 14 1 0.000155824 0.000083805 -0.000196789 15 1 -0.000041681 -0.000137903 -0.000236139 16 6 -0.000295917 -0.000697663 -0.001569359 17 16 -0.001749662 -0.000245480 0.002179255 18 8 -0.000070356 0.002624108 -0.000880882 19 8 -0.001911147 0.000257260 0.001657691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624108 RMS 0.000806466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009729624 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.89821 # 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 2.893688 0.155227 -0.643885 2 6 0 1.944589 1.165139 -0.471337 3 6 0 0.514409 -0.399514 0.727076 4 6 0 1.481017 -1.402258 0.568617 5 6 0 2.657081 -1.125957 -0.131616 6 1 0 3.812856 0.360731 -1.189414 7 1 0 2.125888 2.158758 -0.878393 8 1 0 1.302151 -2.400784 0.962356 9 1 0 3.391886 -1.915225 -0.286851 10 6 0 -0.822892 -0.678152 1.307855 11 1 0 -0.949267 -1.725829 1.626834 12 1 0 -1.048525 -0.054224 2.188186 13 6 0 -0.372828 1.879738 0.244419 14 1 0 -0.604872 2.205181 1.277227 15 1 0 -0.201386 2.772479 -0.389059 16 6 0 0.745701 0.885708 0.193125 17 16 0 -2.013796 -0.288241 -0.053449 18 8 0 -1.669728 -1.191513 -1.144326 19 8 0 -1.580926 1.319332 -0.303571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396597 0.000000 3 C 2.801471 2.435107 0.000000 4 C 2.427254 2.808546 1.401761 0.000000 5 C 1.399941 2.423257 2.419941 1.396351 0.000000 6 H 1.088441 2.157111 3.889815 3.411199 2.159860 7 H 2.158390 1.088964 3.423325 3.897504 3.410160 8 H 3.412651 3.896666 2.163556 1.088153 2.158192 9 H 2.159270 3.408423 3.406656 2.155547 1.089487 10 C 4.279810 3.771232 1.484357 2.525628 3.792468 11 H 4.843845 4.597219 2.170489 2.670356 4.056814 12 H 4.858553 4.185528 2.167218 3.292231 4.501290 13 C 3.799098 2.528513 2.493018 3.783298 4.284385 14 H 4.486971 3.261735 2.887888 4.226899 4.870488 15 H 4.061333 2.682447 3.437973 4.601744 4.840962 16 C 2.418272 1.398901 1.410814 2.432380 2.793855 17 S 4.962729 4.237424 2.648287 3.720446 4.746048 18 O 4.784235 4.366922 2.983263 3.592461 4.444226 19 O 4.636068 3.532872 2.899499 4.188468 4.895887 6 7 8 9 10 6 H 0.000000 7 H 2.485054 0.000000 8 H 4.308099 4.985612 0.000000 9 H 2.484313 4.306972 2.482596 0.000000 10 C 5.367102 4.639293 2.757288 4.673093 0.000000 11 H 5.912935 5.551825 2.442535 4.748018 1.102427 12 H 5.934088 4.937418 3.540435 5.413538 1.102352 13 C 4.677949 2.753569 4.652296 5.371878 2.806466 14 H 5.385409 3.479354 4.995077 5.949636 2.891726 15 H 4.750919 2.456076 5.554241 5.907336 3.895207 16 C 3.405063 2.161880 3.420875 3.883028 2.479670 17 S 5.971721 4.879070 4.060813 5.650040 1.850251 18 O 5.698264 5.069687 3.838295 5.184492 2.644590 19 O 5.549461 3.843895 4.873804 5.932243 2.676051 11 12 13 14 15 11 H 0.000000 12 H 1.766135 0.000000 13 C 3.904288 2.824006 0.000000 14 H 3.961524 2.476204 1.107452 0.000000 15 H 4.985772 3.917918 1.108003 1.805862 0.000000 16 C 3.427617 2.843060 1.497275 2.177231 2.189935 17 S 2.454226 2.451824 2.735258 3.157993 3.572880 18 O 2.912710 3.575605 3.611529 4.305272 4.294145 19 O 3.660390 2.894644 1.440087 2.058236 2.005511 16 17 18 19 16 C 0.000000 17 S 3.008950 0.000000 18 O 3.455128 1.457496 0.000000 19 O 2.418249 1.683517 2.649357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8567507 0.8426127 0.6973855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2038889033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 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) = -0.740869625538E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.38D-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 0.001004421 0.000138298 0.001017419 2 6 0.000199568 -0.000456940 -0.000594306 3 6 0.000069921 -0.000489683 -0.000933094 4 6 0.000555181 -0.000131904 0.000019483 5 6 0.001172277 0.000174805 0.001242115 6 1 0.000107151 0.000041299 0.000187055 7 1 0.000002721 -0.000053664 -0.000083864 8 1 0.000050171 -0.000008112 0.000010403 9 1 0.000129135 0.000062419 0.000208835 10 6 0.000277485 -0.000520577 -0.000401175 11 1 0.000033817 -0.000048916 -0.000048695 12 1 0.000084031 -0.000066409 -0.000013051 13 6 -0.000025923 -0.000247431 -0.001436532 14 1 0.000150981 0.000078172 -0.000194260 15 1 -0.000043939 -0.000136862 -0.000213418 16 6 -0.000234312 -0.000615106 -0.001409837 17 16 -0.001528723 -0.000239366 0.001753037 18 8 -0.000314374 0.002265107 -0.000846618 19 8 -0.001689590 0.000254869 0.001736501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265107 RMS 0.000722247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011555113 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 7.16375 # 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 2.901752 0.156064 -0.636010 2 6 0 1.945965 1.161851 -0.476126 3 6 0 0.514924 -0.403155 0.719808 4 6 0 1.485489 -1.403295 0.569259 5 6 0 2.666507 -1.124427 -0.121650 6 1 0 3.825077 0.364347 -1.173393 7 1 0 2.125909 2.154339 -0.886609 8 1 0 1.307188 -2.401499 0.964073 9 1 0 3.406198 -1.910893 -0.267478 10 6 0 -0.820678 -0.682427 1.304411 11 1 0 -0.945955 -1.730715 1.622018 12 1 0 -1.041095 -0.060170 2.187465 13 6 0 -0.372442 1.877745 0.233037 14 1 0 -0.590861 2.214960 1.265290 15 1 0 -0.203618 2.763145 -0.411629 16 6 0 0.743894 0.880850 0.182041 17 16 0 -2.018328 -0.288826 -0.048380 18 8 0 -1.672184 -1.178614 -1.149790 19 8 0 -1.591310 1.320627 -0.292917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396674 0.000000 3 C 2.801413 2.434621 0.000000 4 C 2.426948 2.807996 1.401764 0.000000 5 C 1.399845 2.423200 2.420246 1.396398 0.000000 6 H 1.088435 2.157140 3.889779 3.411022 2.159837 7 H 2.158202 1.088994 3.422955 3.896980 3.409944 8 H 3.412335 3.896110 2.163499 1.088155 2.158114 9 H 2.159304 3.408455 3.406974 2.155669 1.089467 10 C 4.280746 3.771736 1.484449 2.525571 3.793346 11 H 4.843911 4.596993 2.170384 2.669723 4.056826 12 H 4.854360 4.184565 2.166300 3.287279 4.495661 13 C 3.799970 2.527930 2.495370 3.785522 4.286496 14 H 4.477984 3.252239 2.893931 4.229357 4.866780 15 H 4.060854 2.681233 3.438300 4.601570 4.840962 16 C 2.418858 1.398972 1.410776 2.432534 2.794603 17 S 4.974980 4.243000 2.649633 3.728305 4.759336 18 O 4.792309 4.361491 2.979963 3.602293 4.459176 19 O 4.654194 3.545573 2.904007 4.198785 4.912904 6 7 8 9 10 6 H 0.000000 7 H 2.484651 0.000000 8 H 4.307950 4.985077 0.000000 9 H 2.484524 4.306806 2.482591 0.000000 10 C 5.368267 4.640063 2.756602 4.674019 0.000000 11 H 5.913235 5.551864 2.441207 4.748041 1.102487 12 H 5.929183 4.938005 3.534536 5.406509 1.102530 13 C 4.678417 2.751703 4.654836 5.374236 2.811269 14 H 5.373309 3.466292 5.000502 5.945462 2.906750 15 H 4.750252 2.454169 5.554155 5.907468 3.898400 16 C 3.405535 2.161887 3.420920 3.883782 2.480208 17 S 5.986458 4.883276 4.067863 5.666091 1.849143 18 O 5.709743 5.059976 3.852340 5.206215 2.644687 19 O 5.570185 3.855549 4.882165 5.951340 2.675361 11 12 13 14 15 11 H 0.000000 12 H 1.766212 0.000000 13 C 3.908857 2.832384 0.000000 14 H 3.977650 2.495864 1.107685 0.000000 15 H 4.988142 3.927820 1.108165 1.806245 0.000000 16 C 3.427738 2.844895 1.497533 2.175970 2.189351 17 S 2.453417 2.450770 2.735355 3.167387 3.569264 18 O 2.918072 3.575817 3.597621 4.303280 4.270718 19 O 3.659801 2.891649 1.439669 2.056390 2.005153 16 17 18 19 16 C 0.000000 17 S 3.008506 0.000000 18 O 3.442761 1.457616 0.000000 19 O 2.423255 1.682998 2.643289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8641794 0.8395203 0.6952430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1310514235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000581 -0.000099 -0.000123 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) = -0.744609382687E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 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=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882994 0.000126015 0.000883835 2 6 0.000192262 -0.000419752 -0.000563540 3 6 0.000089392 -0.000426939 -0.000822405 4 6 0.000545476 -0.000077916 0.000100501 5 6 0.001070410 0.000182100 0.001167043 6 1 0.000091581 0.000036218 0.000160677 7 1 0.000003125 -0.000050795 -0.000079870 8 1 0.000050928 -0.000001708 0.000021982 9 1 0.000114673 0.000061968 0.000194958 10 6 0.000251829 -0.000496200 -0.000421760 11 1 0.000031127 -0.000046826 -0.000051563 12 1 0.000070541 -0.000063615 -0.000016627 13 6 -0.000003514 -0.000210381 -0.001294175 14 1 0.000143436 0.000071446 -0.000191764 15 1 -0.000045444 -0.000135414 -0.000191142 16 6 -0.000187218 -0.000546178 -0.001259353 17 16 -0.001343814 -0.000210402 0.001411551 18 8 -0.000487094 0.001959023 -0.000797358 19 8 -0.001470693 0.000249355 0.001749010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959023 RMS 0.000649282 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013556955 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 7.42931 # 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 2.909583 0.156905 -0.628499 2 6 0 1.947375 1.158547 -0.481109 3 6 0 0.515615 -0.406644 0.712768 4 6 0 1.490334 -1.404006 0.570609 5 6 0 2.675984 -1.122682 -0.111357 6 1 0 3.836689 0.367801 -1.158288 7 1 0 2.125908 2.149819 -0.895212 8 1 0 1.312839 -2.401710 0.967057 9 1 0 3.420521 -1.906261 -0.247604 10 6 0 -0.818481 -0.686954 1.300489 11 1 0 -0.942596 -1.735954 1.616388 12 1 0 -1.034206 -0.066612 2.186282 13 6 0 -0.371801 1.875835 0.221734 14 1 0 -0.576262 2.225229 1.253043 15 1 0 -0.205998 2.753459 -0.434506 16 6 0 0.742305 0.876078 0.171143 17 16 0 -2.022732 -0.289365 -0.043851 18 8 0 -1.675883 -1.166301 -1.155419 19 8 0 -1.601349 1.321978 -0.281301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396731 0.000000 3 C 2.801369 2.434153 0.000000 4 C 2.426638 2.807432 1.401790 0.000000 5 C 1.399766 2.423137 2.420554 1.396420 0.000000 6 H 1.088429 2.157165 3.889749 3.410831 2.159824 7 H 2.158006 1.089025 3.422593 3.896441 3.409732 8 H 3.412023 3.895542 2.163450 1.088158 2.158021 9 H 2.159349 3.408479 3.407293 2.155773 1.089447 10 C 4.281537 3.772257 1.484521 2.525374 3.794002 11 H 4.843730 4.596690 2.170247 2.668893 4.056517 12 H 4.850405 4.183995 2.165366 3.282122 4.489982 13 C 3.800671 2.527265 2.497666 3.787693 4.288478 14 H 4.468701 3.242505 2.900147 4.231770 4.862838 15 H 4.060367 2.680099 3.438491 4.601338 4.840942 16 C 2.419449 1.399076 1.410717 2.432674 2.795346 17 S 4.986853 4.248458 2.651308 3.736525 4.772516 18 O 4.801564 4.357477 2.978232 3.613946 4.475568 19 O 4.671879 3.558100 2.908238 4.208948 4.929586 6 7 8 9 10 6 H 0.000000 7 H 2.484265 0.000000 8 H 4.307796 4.984530 0.000000 9 H 2.484733 4.306646 2.482579 0.000000 10 C 5.369237 4.640884 2.755738 4.674660 0.000000 11 H 5.913221 5.551854 2.439641 4.747659 1.102542 12 H 5.924566 4.939078 3.528146 5.399325 1.102720 13 C 4.678677 2.749761 4.657350 5.376452 2.816225 14 H 5.360848 3.452884 5.005902 5.940995 2.922624 15 H 4.749584 2.452431 5.554009 5.907586 3.901511 16 C 3.406016 2.161916 3.420948 3.884533 2.480836 17 S 6.000555 4.887294 4.075533 5.681978 1.848120 18 O 5.722056 5.051531 3.868281 5.229245 2.645070 19 O 5.590333 3.867124 4.890475 5.970079 2.674089 11 12 13 14 15 11 H 0.000000 12 H 1.766317 0.000000 13 C 3.913552 2.841009 0.000000 14 H 3.994645 2.516581 1.107916 0.000000 15 H 4.990348 3.937926 1.108316 1.806639 0.000000 16 C 3.427877 2.847006 1.497767 2.174703 2.188755 17 S 2.452694 2.449550 2.735727 3.177640 3.565377 18 O 2.923205 3.576036 3.584937 4.302595 4.247916 19 O 3.658706 2.887698 1.439302 2.054477 2.004897 16 17 18 19 16 C 0.000000 17 S 3.008308 0.000000 18 O 3.432013 1.457705 0.000000 19 O 2.428219 1.682372 2.638403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8713293 0.8363573 0.6930484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0490339368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 0.000074 -0.000033 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) = -0.748002329743E-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=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771582 0.000116979 0.000763637 2 6 0.000178669 -0.000385297 -0.000529775 3 6 0.000102672 -0.000377355 -0.000721969 4 6 0.000530306 -0.000035145 0.000162459 5 6 0.000975185 0.000188650 0.001089355 6 1 0.000077974 0.000032170 0.000136946 7 1 0.000002652 -0.000047976 -0.000075383 8 1 0.000050968 0.000003498 0.000030551 9 1 0.000101486 0.000061677 0.000180922 10 6 0.000226171 -0.000479831 -0.000430975 11 1 0.000028242 -0.000045568 -0.000054670 12 1 0.000059258 -0.000062898 -0.000018372 13 6 0.000009051 -0.000181800 -0.001166176 14 1 0.000133831 0.000063896 -0.000188761 15 1 -0.000046295 -0.000133389 -0.000169590 16 6 -0.000151520 -0.000488483 -0.001118602 17 16 -0.001186839 -0.000171210 0.001142404 18 8 -0.000602426 0.001702625 -0.000740309 19 8 -0.001260967 0.000239459 0.001708308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708308 RMS 0.000584979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015699549 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.69490 # 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 2.917153 0.157770 -0.621370 2 6 0 1.948766 1.155231 -0.486247 3 6 0 0.516460 -0.410031 0.705978 4 6 0 1.495525 -1.404417 0.572619 5 6 0 2.685488 -1.120708 -0.100796 6 1 0 3.847669 0.371141 -1.144131 7 1 0 2.125804 2.145210 -0.904147 8 1 0 1.319082 -2.401460 0.971210 9 1 0 3.434834 -1.901298 -0.227336 10 6 0 -0.816318 -0.691792 1.296136 11 1 0 -0.939232 -1.741644 1.609861 12 1 0 -1.027815 -0.073723 2.184778 13 6 0 -0.370956 1.873970 0.210507 14 1 0 -0.561283 2.235868 1.240451 15 1 0 -0.208512 2.743428 -0.457579 16 6 0 0.740897 0.871362 0.160482 17 16 0 -2.027029 -0.289820 -0.039772 18 8 0 -1.680663 -1.154477 -1.161156 19 8 0 -1.610942 1.323358 -0.268976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.801352 2.433710 0.000000 4 C 2.426328 2.806853 1.401840 0.000000 5 C 1.399704 2.423062 2.420873 1.396421 0.000000 6 H 1.088424 2.157184 3.889741 3.410634 2.159821 7 H 2.157803 1.089055 3.422242 3.895887 3.409521 8 H 3.411715 3.894962 2.163409 1.088164 2.157913 9 H 2.159402 3.408490 3.407618 2.155862 1.089428 10 C 4.282218 3.772806 1.484578 2.525059 3.794474 11 H 4.843332 4.596312 2.170078 2.667889 4.055922 12 H 4.846734 4.183866 2.164426 3.276743 4.484267 13 C 3.801187 2.526492 2.499932 3.789815 4.290321 14 H 4.459191 3.232585 2.906540 4.234163 4.858710 15 H 4.059832 2.679000 3.438568 4.601051 4.840875 16 C 2.420041 1.399209 1.410640 2.432795 2.796076 17 S 4.998353 4.253758 2.653287 3.745095 4.785594 18 O 4.811785 4.354653 2.977874 3.627205 4.493192 19 O 4.688968 3.570293 2.912218 4.218906 4.945811 6 7 8 9 10 6 H 0.000000 7 H 2.483894 0.000000 8 H 4.307637 4.983971 0.000000 9 H 2.484940 4.306490 2.482555 0.000000 10 C 5.370056 4.641756 2.754718 4.675057 0.000000 11 H 5.912931 5.551785 2.437870 4.746918 1.102597 12 H 5.920295 4.940691 3.521226 5.391991 1.102917 13 C 4.678711 2.747696 4.659850 5.378513 2.821361 14 H 5.348111 3.439179 5.011295 5.936286 2.939275 15 H 4.748863 2.450779 5.553814 5.907662 3.904572 16 C 3.406504 2.161964 3.420956 3.885273 2.481548 17 S 6.014030 4.891067 4.083817 5.697718 1.847175 18 O 5.735003 5.044123 3.885926 5.253387 2.645648 19 O 5.609728 3.878421 4.898710 5.988321 2.672421 11 12 13 14 15 11 H 0.000000 12 H 1.766448 0.000000 13 C 3.918392 2.850038 0.000000 14 H 4.012470 2.538428 1.108143 0.000000 15 H 4.992407 3.948372 1.108460 1.807033 0.000000 16 C 3.428022 2.849439 1.497980 2.173449 2.188152 17 S 2.452017 2.448213 2.736276 3.188493 3.561202 18 O 2.927972 3.576242 3.573273 4.302925 4.225625 19 O 3.657248 2.883189 1.438972 2.052518 2.004739 16 17 18 19 16 C 0.000000 17 S 3.008299 0.000000 18 O 3.422675 1.457773 0.000000 19 O 2.433080 1.681668 2.634484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8782243 0.8331506 0.6908250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9598269508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000576 -0.000108 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000035 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) = -0.751080213648E-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=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-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 0.000670694 0.000109981 0.000657298 2 6 0.000161644 -0.000353176 -0.000493608 3 6 0.000111121 -0.000337658 -0.000630983 4 6 0.000509426 -0.000002075 0.000206841 5 6 0.000885580 0.000193585 0.001009667 6 1 0.000066128 0.000028900 0.000116053 7 1 0.000001711 -0.000045228 -0.000070508 8 1 0.000050202 0.000007637 0.000036348 9 1 0.000089330 0.000061302 0.000166799 10 6 0.000201618 -0.000465985 -0.000429521 11 1 0.000025343 -0.000044374 -0.000057189 12 1 0.000049894 -0.000063018 -0.000018947 13 6 0.000014094 -0.000160018 -0.001050648 14 1 0.000122857 0.000055848 -0.000185031 15 1 -0.000046607 -0.000130744 -0.000148999 16 6 -0.000124245 -0.000439177 -0.000988292 17 16 -0.001051024 -0.000130690 0.000932427 18 8 -0.000672510 0.001489448 -0.000679892 19 8 -0.001065256 0.000225442 0.001628186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628186 RMS 0.000527322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.017969327 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.96050 # 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 2.924451 0.158679 -0.614615 2 6 0 1.950100 1.151904 -0.491506 3 6 0 0.517441 -0.413355 0.699447 4 6 0 1.501027 -1.404557 0.575230 5 6 0 2.694996 -1.118499 -0.090023 6 1 0 3.858024 0.374412 -1.130905 7 1 0 2.125544 2.140523 -0.913358 8 1 0 1.325873 -2.400796 0.976409 9 1 0 3.449113 -1.895989 -0.206771 10 6 0 -0.814197 -0.696974 1.291405 11 1 0 -0.935888 -1.747836 1.602418 12 1 0 -1.021872 -0.081602 2.183066 13 6 0 -0.369958 1.872112 0.199340 14 1 0 -0.546097 2.246777 1.227480 15 1 0 -0.211153 2.733050 -0.480773 16 6 0 0.739635 0.866675 0.150091 17 16 0 -2.031236 -0.290171 -0.036054 18 8 0 -1.686380 -1.143034 -1.166961 19 8 0 -1.620021 1.324736 -0.256164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.801371 2.433293 0.000000 4 C 2.426020 2.806258 1.401911 0.000000 5 C 1.399654 2.422971 2.421206 1.396406 0.000000 6 H 1.088419 2.157197 3.889764 3.410435 2.159828 7 H 2.157592 1.089086 3.421905 3.895319 3.409308 8 H 3.411411 3.894369 2.163375 1.088171 2.157791 9 H 2.159461 3.408484 3.407952 2.155938 1.089410 10 C 4.282820 3.773388 1.484626 2.524648 3.794794 11 H 4.842752 4.595860 2.169875 2.666741 4.055087 12 H 4.843368 4.184195 2.163485 3.271142 4.478526 13 C 3.801513 2.525596 2.502188 3.791892 4.292019 14 H 4.449513 3.222524 2.913114 4.236554 4.854439 15 H 4.059225 2.677901 3.438551 4.600706 4.840745 16 C 2.420631 1.399367 1.410547 2.432891 2.796786 17 S 5.009494 4.258879 2.655539 3.753985 4.798573 18 O 4.822790 4.352811 2.978714 3.641866 4.511857 19 O 4.705359 3.582042 2.915973 4.228617 4.961489 6 7 8 9 10 6 H 0.000000 7 H 2.483538 0.000000 8 H 4.307476 4.983400 0.000000 9 H 2.485147 4.306336 2.482518 0.000000 10 C 5.370765 4.642677 2.753568 4.675252 0.000000 11 H 5.912409 5.551651 2.435940 4.745876 1.102656 12 H 5.916396 4.942865 3.513771 5.384517 1.103118 13 C 4.678514 2.745482 4.662342 5.380411 2.826687 14 H 5.335168 3.425222 5.016697 5.931382 2.956625 15 H 4.748057 2.449157 5.553576 5.907675 3.907600 16 C 3.406997 2.162026 3.420943 3.885993 2.482336 17 S 6.026919 4.894564 4.092676 5.713319 1.846299 18 O 5.748422 5.037542 3.905083 5.278465 2.646363 19 O 5.628257 3.889303 4.906844 6.005966 2.670511 11 12 13 14 15 11 H 0.000000 12 H 1.766602 0.000000 13 C 3.923383 2.859574 0.000000 14 H 4.031061 2.561417 1.108364 0.000000 15 H 4.994323 3.959239 1.108596 1.807423 0.000000 16 C 3.428163 2.852214 1.498174 2.172223 2.187542 17 S 2.451360 2.446796 2.736919 3.199729 3.556732 18 O 2.932318 3.576436 3.562422 4.304000 4.203710 19 O 3.655552 2.878439 1.438667 2.050530 2.004672 16 17 18 19 16 C 0.000000 17 S 3.008433 0.000000 18 O 3.414543 1.457824 0.000000 19 O 2.437794 1.680913 2.631319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8848947 0.8299213 0.6885918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8652126859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000569 -0.000117 -0.000170 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) = -0.753868229296E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.23D-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 0.000580140 0.000104357 0.000564395 2 6 0.000143942 -0.000323030 -0.000455573 3 6 0.000115567 -0.000304617 -0.000548996 4 6 0.000483363 0.000022796 0.000235450 5 6 0.000800515 0.000195937 0.000928920 6 1 0.000055849 0.000026174 0.000097967 7 1 0.000000656 -0.000042538 -0.000065295 8 1 0.000048610 0.000010845 0.000039715 9 1 0.000078010 0.000060652 0.000152682 10 6 0.000178754 -0.000451259 -0.000419010 11 1 0.000022564 -0.000042786 -0.000058734 12 1 0.000042142 -0.000063203 -0.000018859 13 6 0.000013746 -0.000143132 -0.000946069 14 1 0.000111155 0.000047625 -0.000180608 15 1 -0.000046511 -0.000127560 -0.000129533 16 6 -0.000103206 -0.000396022 -0.000868579 17 16 -0.000931253 -0.000094246 0.000768967 18 8 -0.000707317 0.001311587 -0.000618524 19 8 -0.000886726 0.000208420 0.001521685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521685 RMS 0.000474867 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020394395 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.22612 # 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 2.931479 0.159646 -0.608212 2 6 0 1.951359 1.148570 -0.496847 3 6 0 0.518540 -0.416645 0.693179 4 6 0 1.506800 -1.404455 0.578372 5 6 0 2.704484 -1.116059 -0.079087 6 1 0 3.867786 0.377648 -1.118556 7 1 0 2.125104 2.135771 -0.922786 8 1 0 1.333151 -2.399766 0.982523 9 1 0 3.463329 -1.890332 -0.186002 10 6 0 -0.812124 -0.702507 1.286349 11 1 0 -0.932578 -1.754544 1.594080 12 1 0 -1.016322 -0.090295 2.181233 13 6 0 -0.368849 1.870232 0.188209 14 1 0 -0.530840 2.257883 1.214092 15 1 0 -0.213921 2.722317 -0.504052 16 6 0 0.738492 0.862000 0.139985 17 16 0 -2.035365 -0.290414 -0.032617 18 8 0 -1.692903 -1.131869 -1.172810 19 8 0 -1.628554 1.326084 -0.243043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.801429 2.432906 0.000000 4 C 2.425717 2.805649 1.402001 0.000000 5 C 1.399615 2.422863 2.421555 1.396378 0.000000 6 H 1.088415 2.157205 3.889824 3.410237 2.159845 7 H 2.157375 1.089117 3.421581 3.894737 3.409092 8 H 3.411111 3.893765 2.163350 1.088180 2.157655 9 H 2.159521 3.408460 3.408298 2.156003 1.089392 10 C 4.283367 3.774005 1.484666 2.524157 3.794993 11 H 4.842020 4.595339 2.169641 2.665481 4.054057 12 H 4.840310 4.184977 2.162547 3.265321 4.472766 13 C 3.801652 2.524572 2.504448 3.793924 4.293572 14 H 4.439713 3.212352 2.919872 4.238967 4.850064 15 H 4.058532 2.676783 3.438451 4.600302 4.840539 16 C 2.421217 1.399544 1.410438 2.432961 2.797469 17 S 5.020299 4.263819 2.658033 3.763153 4.811446 18 O 4.834428 4.351778 2.980594 3.657737 4.531390 19 O 4.720998 3.593286 2.919525 4.238043 4.976561 6 7 8 9 10 6 H 0.000000 7 H 2.483195 0.000000 8 H 4.307312 4.982820 0.000000 9 H 2.485352 4.306181 2.482465 0.000000 10 C 5.371393 4.643642 2.752308 4.675279 0.000000 11 H 5.911695 5.551450 2.433895 4.744590 1.102719 12 H 5.912875 4.945590 3.505793 5.376914 1.103322 13 C 4.678089 2.743105 4.664828 5.382142 2.832206 14 H 5.322071 3.411041 5.022130 5.926326 2.974601 15 H 4.747149 2.447532 5.553294 5.907610 3.910602 16 C 3.407492 2.162098 3.420908 3.886686 2.483192 17 S 6.039268 4.897783 4.102045 5.728777 1.845484 18 O 5.762191 5.031616 3.925561 5.304317 2.647185 19 O 5.645866 3.899691 4.914842 6.022944 2.668479 11 12 13 14 15 11 H 0.000000 12 H 1.766773 0.000000 13 C 3.928519 2.869675 0.000000 14 H 4.050353 2.585536 1.108581 0.000000 15 H 4.996090 3.970566 1.108728 1.807804 0.000000 16 C 3.428290 2.855334 1.498353 2.171037 2.186928 17 S 2.450705 2.445328 2.737596 3.211183 3.551966 18 O 2.936239 3.576625 3.552197 4.305591 4.182030 19 O 3.653720 2.873686 1.438378 2.048527 2.004689 16 17 18 19 16 C 0.000000 17 S 3.008676 0.000000 18 O 3.407437 1.457864 0.000000 19 O 2.442333 1.680132 2.628715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8913722 0.8266869 0.6863632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7667113337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000560 -0.000126 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756387109037E-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=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-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 0.000499578 0.000099179 0.000484103 2 6 0.000127116 -0.000294391 -0.000416002 3 6 0.000116772 -0.000276140 -0.000475578 4 6 0.000452454 0.000040980 0.000250442 5 6 0.000719498 0.000195367 0.000847810 6 1 0.000046953 0.000023816 0.000082526 7 1 -0.000000254 -0.000039874 -0.000059791 8 1 0.000046235 0.000013243 0.000041026 9 1 0.000067397 0.000059583 0.000138677 10 6 0.000157760 -0.000433765 -0.000401349 11 1 0.000019983 -0.000040578 -0.000059185 12 1 0.000035713 -0.000063000 -0.000018463 13 6 0.000009719 -0.000129384 -0.000851263 14 1 0.000099261 0.000039479 -0.000175715 15 1 -0.000046142 -0.000124021 -0.000111263 16 6 -0.000086490 -0.000356992 -0.000759530 17 16 -0.000823874 -0.000064448 0.000640830 18 8 -0.000714736 0.001161128 -0.000557403 19 8 -0.000726944 0.000189817 0.001400130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400130 RMS 0.000426624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023040316 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.49175 # 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 2.938251 0.160678 -0.602126 2 6 0 1.952539 1.145236 -0.502231 3 6 0 0.519740 -0.419918 0.687163 4 6 0 1.512795 -1.404138 0.581974 5 6 0 2.713928 -1.113396 -0.068037 6 1 0 3.877002 0.380878 -1.107001 7 1 0 2.124488 2.130967 -0.932364 8 1 0 1.340841 -2.398413 0.989412 9 1 0 3.477446 -1.884338 -0.165117 10 6 0 -0.810096 -0.708386 1.281015 11 1 0 -0.929310 -1.761756 1.584894 12 1 0 -1.011116 -0.099805 2.179340 13 6 0 -0.367666 1.868306 0.177081 14 1 0 -0.515611 2.269148 1.200242 15 1 0 -0.216826 2.711213 -0.527415 16 6 0 0.737449 0.857326 0.130169 17 16 0 -2.039425 -0.290556 -0.029391 18 8 0 -1.700115 -1.120895 -1.178680 19 8 0 -1.636529 1.327381 -0.229744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.801527 2.432546 0.000000 4 C 2.425421 2.805028 1.402110 0.000000 5 C 1.399585 2.422738 2.421920 1.396339 0.000000 6 H 1.088411 2.157208 3.889923 3.410042 2.159871 7 H 2.157152 1.089149 3.421271 3.894144 3.408870 8 H 3.410815 3.893151 2.163331 1.088190 2.157506 9 H 2.159583 3.408417 3.408655 2.156059 1.089374 10 C 4.283877 3.774658 1.484702 2.523600 3.795092 11 H 4.841161 4.594753 2.169378 2.664136 4.052868 12 H 4.837552 4.186192 2.161617 3.259293 4.466993 13 C 3.801611 2.523420 2.506719 3.795914 4.294980 14 H 4.429823 3.202086 2.926820 4.241428 4.845622 15 H 4.057748 2.675643 3.438272 4.599832 4.840247 16 C 2.421798 1.399738 1.410316 2.433004 2.798125 17 S 5.030795 4.268589 2.660735 3.772546 4.824202 18 O 4.846574 4.351415 2.983370 3.674632 4.551633 19 O 4.735871 3.604003 2.922887 4.247155 4.990994 6 7 8 9 10 6 H 0.000000 7 H 2.482865 0.000000 8 H 4.307147 4.982230 0.000000 9 H 2.485556 4.306023 2.482397 0.000000 10 C 5.371965 4.644649 2.750955 4.675167 0.000000 11 H 5.910822 5.551177 2.431772 4.743108 1.102788 12 H 5.909720 4.948844 3.497317 5.369193 1.103525 13 C 4.677447 2.740564 4.667308 5.383709 2.837915 14 H 5.308858 3.396648 5.027622 5.921161 2.993151 15 H 4.746136 2.445898 5.552961 5.907453 3.913573 16 C 3.407988 2.162178 3.420850 3.887351 2.484110 17 S 6.051129 4.900745 4.111839 5.744078 1.844721 18 O 5.776217 5.026217 3.947162 5.330787 2.648093 19 O 5.662550 3.909562 4.922663 6.039210 2.666408 11 12 13 14 15 11 H 0.000000 12 H 1.766958 0.000000 13 C 3.933794 2.880370 0.000000 14 H 4.070294 2.610766 1.108792 0.000000 15 H 4.997694 3.982367 1.108855 1.808174 0.000000 16 C 3.428397 2.858791 1.498520 2.169897 2.186311 17 S 2.450041 2.443828 2.738264 3.222745 3.546902 18 O 2.939760 3.576820 3.542432 4.307517 4.160450 19 O 3.651827 2.869092 1.438096 2.046519 2.004784 16 17 18 19 16 C 0.000000 17 S 3.009007 0.000000 18 O 3.401200 1.457896 0.000000 19 O 2.446684 1.679341 2.626515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8976862 0.8234615 0.6841496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6655871472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000549 -0.000137 -0.000202 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) = -0.758654630249E-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=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428294 0.000094173 0.000415252 2 6 0.000112366 -0.000267001 -0.000375390 3 6 0.000115194 -0.000250453 -0.000410315 4 6 0.000417632 0.000053643 0.000253835 5 6 0.000642073 0.000191539 0.000767229 6 1 0.000039278 0.000021699 0.000069493 7 1 -0.000000869 -0.000037195 -0.000054051 8 1 0.000043165 0.000014931 0.000040643 9 1 0.000057422 0.000058009 0.000124890 10 6 0.000138600 -0.000412678 -0.000378372 11 1 0.000017631 -0.000037684 -0.000058567 12 1 0.000030356 -0.000062172 -0.000017993 13 6 0.000003294 -0.000117349 -0.000765323 14 1 0.000087573 0.000031580 -0.000170685 15 1 -0.000045639 -0.000120381 -0.000094168 16 6 -0.000072953 -0.000320846 -0.000660760 17 16 -0.000726390 -0.000041944 0.000538815 18 8 -0.000700906 0.001031160 -0.000497123 19 8 -0.000586119 0.000170969 0.001272588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272588 RMS 0.000381930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026025864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.75739 # 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 2.944786 0.161782 -0.596314 2 6 0 1.953650 1.141910 -0.507615 3 6 0 0.521026 -0.423183 0.681385 4 6 0 1.518962 -1.403631 0.585956 5 6 0 2.723301 -1.110528 -0.056919 6 1 0 3.885728 0.384119 -1.096140 7 1 0 2.123722 2.126131 -0.942014 8 1 0 1.348855 -2.396779 0.996933 9 1 0 3.491424 -1.878034 -0.144203 10 6 0 -0.808114 -0.714591 1.275446 11 1 0 -0.926082 -1.769441 1.574922 12 1 0 -1.006211 -0.110106 2.177427 13 6 0 -0.366438 1.866321 0.165910 14 1 0 -0.500469 2.280570 1.185868 15 1 0 -0.219882 2.699708 -0.550906 16 6 0 0.736492 0.852651 0.120638 17 16 0 -2.043421 -0.290607 -0.026320 18 8 0 -1.707908 -1.110045 -1.184549 19 8 0 -1.643959 1.328609 -0.216351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.801663 2.432211 0.000000 4 C 2.425130 2.804395 1.402235 0.000000 5 C 1.399563 2.422595 2.422303 1.396292 0.000000 6 H 1.088408 2.157205 3.890058 3.409851 2.159905 7 H 2.156924 1.089182 3.420974 3.893539 3.408643 8 H 3.410523 3.892526 2.163320 1.088201 2.157347 9 H 2.159645 3.408354 3.409025 2.156107 1.089356 10 C 4.284364 3.775347 1.484736 2.522985 3.795109 11 H 4.840198 4.594103 2.169088 2.662726 4.051551 12 H 4.835074 4.187812 2.160696 3.253073 4.461211 13 C 3.801401 2.522145 2.509011 3.797862 4.296251 14 H 4.419866 3.191729 2.933979 4.243976 4.841152 15 H 4.056878 2.674482 3.438013 4.599285 4.839860 16 C 2.422371 1.399945 1.410183 2.433020 2.798751 17 S 5.041008 4.273211 2.663608 3.782099 4.836821 18 O 4.859128 4.351614 2.986910 3.692366 4.572434 19 O 4.749994 3.614206 2.926066 4.255925 5.004774 6 7 8 9 10 6 H 0.000000 7 H 2.482544 0.000000 8 H 4.306980 4.981631 0.000000 9 H 2.485759 4.305861 2.482315 0.000000 10 C 5.372499 4.645697 2.749516 4.674936 0.000000 11 H 5.909815 5.550834 2.429602 4.741471 1.102864 12 H 5.906908 4.952590 3.488377 5.361366 1.103727 13 C 4.676603 2.737863 4.669781 5.385115 2.843811 14 H 5.295546 3.382028 5.033218 5.915934 3.012252 15 H 4.745026 2.444267 5.552560 5.907192 3.916506 16 C 3.408483 2.162264 3.420771 3.887985 2.485084 17 S 6.062555 4.903489 4.121958 5.759195 1.844001 18 O 5.790432 5.021259 3.969678 5.357721 2.649073 19 O 5.678339 3.918935 4.930265 6.054744 2.664351 11 12 13 14 15 11 H 0.000000 12 H 1.767151 0.000000 13 C 3.939198 2.891673 0.000000 14 H 4.090855 2.637100 1.109000 0.000000 15 H 4.999115 3.994642 1.108980 1.808532 0.000000 16 C 3.428478 2.862568 1.498677 2.168811 2.185690 17 S 2.449361 2.442312 2.738898 3.234355 3.541535 18 O 2.942912 3.577029 3.532992 4.309646 4.138833 19 O 3.649920 2.864751 1.437817 2.044509 2.004952 16 17 18 19 16 C 0.000000 17 S 3.009411 0.000000 18 O 3.395700 1.457923 0.000000 19 O 2.450846 1.678554 2.624601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9038630 0.8202580 0.6819582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5628910840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000538 -0.000147 -0.000218 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) = -0.760686632096E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.76D-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=7.63D-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=2.77D-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 0.000365525 0.000089065 0.000356585 2 6 0.000100057 -0.000240651 -0.000334232 3 6 0.000111284 -0.000226579 -0.000352679 4 6 0.000379752 0.000061781 0.000247663 5 6 0.000568149 0.000184524 0.000687941 6 1 0.000032664 0.000019751 0.000058603 7 1 -0.000001128 -0.000034470 -0.000048156 8 1 0.000039522 0.000015985 0.000038906 9 1 0.000048064 0.000055893 0.000111435 10 6 0.000121126 -0.000387905 -0.000351657 11 1 0.000015507 -0.000034148 -0.000056983 12 1 0.000025868 -0.000060631 -0.000017578 13 6 -0.000004695 -0.000106004 -0.000687525 14 1 0.000076352 0.000023991 -0.000165909 15 1 -0.000045138 -0.000116932 -0.000078130 16 6 -0.000061742 -0.000286670 -0.000571790 17 16 -0.000637136 -0.000026251 0.000455843 18 8 -0.000670644 0.000916273 -0.000438089 19 8 -0.000463387 0.000152979 0.001145750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145750 RMS 0.000340350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029527912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.02304 # 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 2.951108 0.162960 -0.590726 2 6 0 1.954712 1.138605 -0.512952 3 6 0 0.522377 -0.426439 0.675823 4 6 0 1.525243 -1.402958 0.590240 5 6 0 2.732572 -1.107477 -0.045781 6 1 0 3.894028 0.387387 -1.085862 7 1 0 2.122853 2.121285 -0.951650 8 1 0 1.357097 -2.394905 1.004939 9 1 0 3.505213 -1.871458 -0.123344 10 6 0 -0.806176 -0.721094 1.269677 11 1 0 -0.922892 -1.777552 1.564234 12 1 0 -1.001568 -0.121150 2.175517 13 6 0 -0.365189 1.864272 0.154641 14 1 0 -0.485446 2.292187 1.170889 15 1 0 -0.223115 2.687755 -0.574607 16 6 0 0.735611 0.847979 0.111380 17 16 0 -2.047355 -0.290586 -0.023363 18 8 0 -1.716178 -1.099274 -1.190391 19 8 0 -1.650868 1.329757 -0.202906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396688 0.000000 3 C 2.801834 2.431899 0.000000 4 C 2.424845 2.803751 1.402374 0.000000 5 C 1.399547 2.422436 2.422702 1.396236 0.000000 6 H 1.088404 2.157197 3.890228 3.409662 2.159946 7 H 2.156689 1.089215 3.420686 3.892923 3.408410 8 H 3.410233 3.891892 2.163315 1.088213 2.157177 9 H 2.159707 3.408273 3.409407 2.156148 1.089338 10 C 4.284838 3.776076 1.484768 2.522318 3.795056 11 H 4.839144 4.593394 2.168774 2.661268 4.050131 12 H 4.832853 4.189802 2.159790 3.246677 4.455424 13 C 3.801034 2.520756 2.511327 3.799772 4.297392 14 H 4.409852 3.181264 2.941381 4.246660 4.836696 15 H 4.055927 2.673312 3.437665 4.598647 4.839372 16 C 2.422939 1.400165 1.410038 2.433012 2.799350 17 S 5.050965 4.277712 2.666616 3.791746 4.849280 18 O 4.872001 4.352293 2.991086 3.710752 4.593645 19 O 4.763403 3.623931 2.929059 4.264328 5.017902 6 7 8 9 10 6 H 0.000000 7 H 2.482232 0.000000 8 H 4.306810 4.981024 0.000000 9 H 2.485960 4.305694 2.482221 0.000000 10 C 5.373008 4.646787 2.747995 4.674604 0.000000 11 H 5.908695 5.550420 2.427403 4.739710 1.102945 12 H 5.904410 4.956783 3.479011 5.353449 1.103928 13 C 4.675571 2.735012 4.672244 5.386368 2.849894 14 H 5.282137 3.367136 5.038981 5.910696 3.031912 15 H 4.743832 2.442666 5.552069 5.906817 3.919388 16 C 3.408978 2.162356 3.420671 3.888590 2.486111 17 S 6.073597 4.906065 4.132295 5.774094 1.843317 18 O 5.804783 5.016688 3.992888 5.384959 2.650106 19 O 5.693290 3.927864 4.937596 6.069537 2.662329 11 12 13 14 15 11 H 0.000000 12 H 1.767350 0.000000 13 C 3.944726 2.903587 0.000000 14 H 4.112037 2.664554 1.109204 0.000000 15 H 5.000329 4.007383 1.109104 1.808881 0.000000 16 C 3.428531 2.866646 1.498827 2.167781 2.185065 17 S 2.448663 2.440790 2.739485 3.245999 3.535850 18 O 2.945730 3.577253 3.523761 4.311885 4.117040 19 O 3.648027 2.860702 1.437539 2.042497 2.005193 16 17 18 19 16 C 0.000000 17 S 3.009881 0.000000 18 O 3.390821 1.457947 0.000000 19 O 2.454825 1.677780 2.622896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9099250 0.8170881 0.6797937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4595214199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000527 -0.000157 -0.000236 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) = -0.762497717474E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-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 0.000310411 0.000083811 0.000306797 2 6 0.000090157 -0.000215257 -0.000293116 3 6 0.000105427 -0.000203931 -0.000302056 4 6 0.000339849 0.000066182 0.000233875 5 6 0.000497774 0.000174543 0.000610719 6 1 0.000026965 0.000017931 0.000049574 7 1 -0.000001041 -0.000031674 -0.000042205 8 1 0.000035453 0.000016467 0.000036133 9 1 0.000039337 0.000053235 0.000098423 10 6 0.000105180 -0.000359840 -0.000322482 11 1 0.000013592 -0.000030080 -0.000054565 12 1 0.000022085 -0.000058380 -0.000017276 13 6 -0.000013767 -0.000094700 -0.000617225 14 1 0.000065741 0.000016674 -0.000161791 15 1 -0.000044768 -0.000113981 -0.000062947 16 6 -0.000052358 -0.000253971 -0.000491973 17 16 -0.000555054 -0.000016350 0.000386796 18 8 -0.000627832 0.000812674 -0.000380764 19 8 -0.000357149 0.000136649 0.001024085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024085 RMS 0.000301612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033814609 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.28869 # 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 2.957242 0.164214 -0.585306 2 6 0 1.955750 1.135335 -0.518191 3 6 0 0.523775 -0.429683 0.670453 4 6 0 1.531579 -1.402145 0.594740 5 6 0 2.741708 -1.104269 -0.034667 6 1 0 3.901966 0.390693 -1.076042 7 1 0 2.121939 2.116459 -0.961177 8 1 0 1.365465 -2.392833 1.013281 9 1 0 3.518759 -1.864658 -0.102629 10 6 0 -0.804281 -0.727861 1.263742 11 1 0 -0.919733 -1.786036 1.552906 12 1 0 -0.997153 -0.132872 2.173624 13 6 0 -0.363938 1.862157 0.143205 14 1 0 -0.470549 2.304069 1.155197 15 1 0 -0.226558 2.675287 -0.598640 16 6 0 0.734796 0.843319 0.102380 17 16 0 -2.051228 -0.290508 -0.020486 18 8 0 -1.724823 -1.088553 -1.196183 19 8 0 -1.657291 1.330816 -0.189414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396627 0.000000 3 C 2.802036 2.431606 0.000000 4 C 2.424562 2.803095 1.402527 0.000000 5 C 1.399538 2.422261 2.423115 1.396172 0.000000 6 H 1.088402 2.157185 3.890429 3.409475 2.159994 7 H 2.156449 1.089247 3.420406 3.892297 3.408170 8 H 3.409945 3.891249 2.163315 1.088226 2.156998 9 H 2.159768 3.408173 3.409800 2.156184 1.089320 10 C 4.285304 3.776845 1.484801 2.521600 3.794943 11 H 4.838012 4.592631 2.168441 2.659772 4.048623 12 H 4.830859 4.192119 2.158899 3.240126 4.449635 13 C 3.800524 2.519260 2.513674 3.801649 4.298414 14 H 4.399783 3.170662 2.949078 4.249547 4.832302 15 H 4.054905 2.672152 3.437214 4.597897 4.838772 16 C 2.423502 1.400396 1.409883 2.432979 2.799924 17 S 5.060688 4.282126 2.669720 3.801413 4.861548 18 O 4.885113 4.353386 2.995769 3.729598 4.615113 19 O 4.776150 3.633232 2.931856 4.272337 5.030386 6 7 8 9 10 6 H 0.000000 7 H 2.481926 0.000000 8 H 4.306639 4.980407 0.000000 9 H 2.486160 4.305520 2.482117 0.000000 10 C 5.373501 4.647922 2.746390 4.674180 0.000000 11 H 5.907479 5.549941 2.425186 4.737847 1.103032 12 H 5.902188 4.961371 3.469263 5.345454 1.104127 13 C 4.674367 2.732016 4.674699 5.387479 2.856168 14 H 5.268617 3.351899 5.044996 5.905506 3.052173 15 H 4.742572 2.441139 5.551457 5.906313 3.922199 16 C 3.409474 2.162453 3.420551 3.889167 2.487193 17 S 6.084304 4.908534 4.142733 5.788735 1.842659 18 O 5.819223 5.012475 4.016561 5.412334 2.651175 19 O 5.707476 3.936424 4.944602 6.083591 2.660345 11 12 13 14 15 11 H 0.000000 12 H 1.767551 0.000000 13 C 3.950377 2.916111 0.000000 14 H 4.133873 2.693175 1.109405 0.000000 15 H 5.001305 4.020575 1.109229 1.809221 0.000000 16 C 3.428557 2.871002 1.498972 2.166812 2.184431 17 S 2.447947 2.439270 2.740019 3.257699 3.529819 18 O 2.948244 3.577489 3.514635 4.314171 4.094917 19 O 3.646154 2.856941 1.437261 2.040480 2.005509 16 17 18 19 16 C 0.000000 17 S 3.010413 0.000000 18 O 3.386461 1.457971 0.000000 19 O 2.458634 1.677025 2.621352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9158911 0.8139639 0.6776599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3562889681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000515 -0.000166 -0.000255 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764101798381E-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=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-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=5.58D-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=9.05D-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 0.000262090 0.000078450 0.000264581 2 6 0.000082316 -0.000190837 -0.000252684 3 6 0.000098007 -0.000182251 -0.000257753 4 6 0.000299016 0.000067507 0.000214361 5 6 0.000431159 0.000161983 0.000536326 6 1 0.000022044 0.000016223 0.000042130 7 1 -0.000000666 -0.000028803 -0.000036315 8 1 0.000031119 0.000016431 0.000032622 9 1 0.000031279 0.000050069 0.000085967 10 6 0.000090630 -0.000329189 -0.000291863 11 1 0.000011860 -0.000025632 -0.000051461 12 1 0.000018881 -0.000055492 -0.000017092 13 6 -0.000023694 -0.000083105 -0.000553796 14 1 0.000055778 0.000009496 -0.000158723 15 1 -0.000044644 -0.000111831 -0.000048325 16 6 -0.000044507 -0.000222511 -0.000420619 17 16 -0.000479508 -0.000011047 0.000328175 18 8 -0.000575763 0.000718005 -0.000325750 19 8 -0.000265398 0.000122535 0.000910221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910221 RMS 0.000265577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039210741 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.55434 # 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 2.963211 0.165543 -0.579999 2 6 0 1.956794 1.132119 -0.523278 3 6 0 0.525198 -0.432905 0.665247 4 6 0 1.537908 -1.401216 0.599372 5 6 0 2.750675 -1.100937 -0.023627 6 1 0 3.909605 0.394048 -1.066556 7 1 0 2.121043 2.111687 -0.970490 8 1 0 1.373851 -2.390609 1.021809 9 1 0 3.532003 -1.857693 -0.082148 10 6 0 -0.802431 -0.734853 1.257671 11 1 0 -0.916602 -1.794834 1.541021 12 1 0 -0.992939 -0.145200 2.171753 13 6 0 -0.362707 1.859980 0.131519 14 1 0 -0.455772 2.316320 1.138651 15 1 0 -0.230255 2.662214 -0.623163 16 6 0 0.734043 0.838683 0.093622 17 16 0 -2.055035 -0.290392 -0.017662 18 8 0 -1.733737 -1.077863 -1.201897 19 8 0 -1.663265 1.331781 -0.175853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396554 0.000000 3 C 2.802264 2.431328 0.000000 4 C 2.424281 2.802427 1.402693 0.000000 5 C 1.399534 2.422073 2.423543 1.396101 0.000000 6 H 1.088399 2.157167 3.890656 3.409287 2.160047 7 H 2.156202 1.089280 3.420132 3.891658 3.407923 8 H 3.409658 3.890594 2.163320 1.088240 2.156811 9 H 2.159829 3.408057 3.410205 2.156214 1.089302 10 C 4.285768 3.777656 1.484836 2.520830 3.794773 11 H 4.836812 4.591817 2.168091 2.658243 4.047040 12 H 4.829061 4.194718 2.158026 3.233442 4.443847 13 C 3.799882 2.517662 2.516061 3.803501 4.299331 14 H 4.389652 3.159876 2.957136 4.252724 4.828027 15 H 4.053820 2.671021 3.436636 4.597005 4.838046 16 C 2.424061 1.400639 1.409719 2.432926 2.800478 17 S 5.070197 4.286485 2.672878 3.811024 4.873589 18 O 4.898382 4.354832 3.000831 3.748706 4.636680 19 O 4.788291 3.642169 2.934440 4.279925 5.042237 6 7 8 9 10 6 H 0.000000 7 H 2.481626 0.000000 8 H 4.306464 4.979781 0.000000 9 H 2.486359 4.305338 2.482004 0.000000 10 C 5.373987 4.649107 2.744697 4.673672 0.000000 11 H 5.906177 5.549404 2.422953 4.735896 1.103124 12 H 5.900201 4.966298 3.459180 5.337397 1.104324 13 C 4.673006 2.728881 4.677152 5.388461 2.862644 14 H 5.254958 3.336214 5.051372 5.900431 3.073109 15 H 4.741267 2.439737 5.550685 5.905662 3.924918 16 C 3.409971 2.162554 3.420410 3.889719 2.488329 17 S 6.094716 4.910956 4.153152 5.803067 1.842020 18 O 5.833708 5.008604 4.040455 5.439668 2.652256 19 O 5.720977 3.944704 4.951228 6.096912 2.658384 11 12 13 14 15 11 H 0.000000 12 H 1.767751 0.000000 13 C 3.956155 2.929249 0.000000 14 H 4.156424 2.723037 1.109605 0.000000 15 H 5.002003 4.034206 1.109354 1.809555 0.000000 16 C 3.428557 2.875609 1.499115 2.165909 2.183785 17 S 2.447217 2.437759 2.740498 3.269503 3.523397 18 O 2.950484 3.577731 3.505516 4.316462 4.072292 19 O 3.644295 2.853431 1.436984 2.038450 2.005905 16 17 18 19 16 C 0.000000 17 S 3.011005 0.000000 18 O 3.382522 1.457998 0.000000 19 O 2.462286 1.676291 2.619946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9217767 0.8108980 0.6755602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2539781225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000502 -0.000174 -0.000277 Rot= 1.000000 0.000226 0.000066 -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) = -0.765512578333E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-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=9.08D-08 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219779 0.000073019 0.000228700 2 6 0.000075966 -0.000167483 -0.000213623 3 6 0.000089436 -0.000161530 -0.000219046 4 6 0.000258348 0.000066349 0.000190987 5 6 0.000368659 0.000147385 0.000465504 6 1 0.000017777 0.000014620 0.000036005 7 1 -0.000000091 -0.000025867 -0.000030612 8 1 0.000026693 0.000015937 0.000028655 9 1 0.000023953 0.000046454 0.000074180 10 6 0.000077383 -0.000296840 -0.000260634 11 1 0.000010285 -0.000020974 -0.000047826 12 1 0.000016160 -0.000052078 -0.000017003 13 6 -0.000034406 -0.000071124 -0.000496576 14 1 0.000046434 0.000002239 -0.000157061 15 1 -0.000044863 -0.000110767 -0.000033905 16 6 -0.000038001 -0.000192213 -0.000357069 17 16 -0.000410166 -0.000009178 0.000277663 18 8 -0.000517384 0.000631070 -0.000273754 19 8 -0.000185962 0.000110979 0.000805416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805416 RMS 0.000232223 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 = 0.000000091 at pt 43 Maximum DWI gradient std dev = 0.046289207 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.82000 # 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 2.969036 0.166949 -0.574747 2 6 0 1.957872 1.128979 -0.528153 3 6 0 0.526623 -0.436093 0.660180 4 6 0 1.544167 -1.400199 0.604052 5 6 0 2.759430 -1.097519 -0.012712 6 1 0 3.916999 0.397461 -1.057280 7 1 0 2.120232 2.107010 -0.979479 8 1 0 1.382149 -2.388278 1.030372 9 1 0 3.544879 -1.850630 -0.062000 10 6 0 -0.800629 -0.742030 1.251497 11 1 0 -0.913494 -1.803882 1.528668 12 1 0 -0.988901 -0.158050 2.169909 13 6 0 -0.361515 1.857743 0.119489 14 1 0 -0.441101 2.329066 1.121081 15 1 0 -0.234264 2.648418 -0.648359 16 6 0 0.733345 0.834085 0.085092 17 16 0 -2.058773 -0.290256 -0.014872 18 8 0 -1.742808 -1.067192 -1.207509 19 8 0 -1.668828 1.332649 -0.162182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396468 0.000000 3 C 2.802514 2.431062 0.000000 4 C 2.423999 2.801746 1.402870 0.000000 5 C 1.399534 2.421872 2.423983 1.396022 0.000000 6 H 1.088397 2.157144 3.890904 3.409096 2.160105 7 H 2.155948 1.089312 3.419861 3.891007 3.407670 8 H 3.409370 3.889929 2.163328 1.088255 2.156615 9 H 2.159891 3.407926 3.410620 2.156238 1.089282 10 C 4.286232 3.778512 1.484874 2.520007 3.794551 11 H 4.835552 4.590962 2.167730 2.656684 4.045389 12 H 4.827424 4.197553 2.157174 3.226650 4.438065 13 C 3.799121 2.515968 2.518496 3.805340 4.300157 14 H 4.379454 3.148850 2.965641 4.256292 4.823937 15 H 4.052683 2.669945 3.435904 4.595938 4.837178 16 C 2.424618 1.400892 1.409544 2.432854 2.801015 17 S 5.079504 4.290819 2.676049 3.820500 4.885362 18 O 4.911717 4.356573 3.006138 3.767871 4.658177 19 O 4.799880 3.650805 2.936790 4.287063 5.053467 6 7 8 9 10 6 H 0.000000 7 H 2.481327 0.000000 8 H 4.306286 4.979144 0.000000 9 H 2.486558 4.305148 2.481883 0.000000 10 C 5.374468 4.650345 2.742908 4.673083 0.000000 11 H 5.904803 5.548817 2.420700 4.733867 1.103219 12 H 5.898406 4.971503 3.448817 5.329297 1.104518 13 C 4.671498 2.725607 4.679611 5.389330 2.869335 14 H 5.241125 3.319953 5.058240 5.895555 3.094818 15 H 4.739938 2.438527 5.549705 5.904843 3.927513 16 C 3.410471 2.162661 3.420252 3.890252 2.489521 17 S 6.104869 4.913393 4.163433 5.817036 1.841390 18 O 5.848179 5.005061 4.064324 5.466772 2.653327 19 O 5.733868 3.952795 4.957413 6.109505 2.656417 11 12 13 14 15 11 H 0.000000 12 H 1.767948 0.000000 13 C 3.962066 2.943001 0.000000 14 H 4.179777 2.754245 1.109804 0.000000 15 H 5.002377 4.048256 1.109483 1.809886 0.000000 16 C 3.428536 2.880438 1.499258 2.165078 2.183122 17 S 2.446476 2.436262 2.740919 3.281478 3.516525 18 O 2.952480 3.577970 3.496304 4.318720 4.048965 19 O 3.642435 2.850111 1.436708 2.036400 2.006388 16 17 18 19 16 C 0.000000 17 S 3.011654 0.000000 18 O 3.378906 1.458028 0.000000 19 O 2.465795 1.675583 2.618668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9275936 0.8079041 0.6734993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1534032684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000489 -0.000181 -0.000302 Rot= 1.000000 0.000229 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) = -0.766744000995E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-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=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182744 0.000067670 0.000197974 2 6 0.000070593 -0.000145393 -0.000176704 3 6 0.000080076 -0.000141779 -0.000185261 4 6 0.000219058 0.000063242 0.000165521 5 6 0.000310679 0.000131318 0.000399084 6 1 0.000014057 0.000013120 0.000030949 7 1 0.000000583 -0.000022902 -0.000025224 8 1 0.000022345 0.000015049 0.000024502 9 1 0.000017433 0.000042475 0.000063180 10 6 0.000065392 -0.000263792 -0.000229543 11 1 0.000008848 -0.000016286 -0.000043818 12 1 0.000013841 -0.000048270 -0.000016965 13 6 -0.000045875 -0.000058818 -0.000444874 14 1 0.000037632 -0.000005378 -0.000157118 15 1 -0.000045503 -0.000111047 -0.000019257 16 6 -0.000032788 -0.000163196 -0.000300681 17 16 -0.000346937 -0.000009689 0.000233808 18 8 -0.000455456 0.000551430 -0.000225590 19 8 -0.000116723 0.000102246 0.000710016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710016 RMS 0.000201640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.055723006 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 10.08566 # 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 2.974729 0.168430 -0.569501 2 6 0 1.959012 1.125937 -0.532758 3 6 0 0.528026 -0.439235 0.655233 4 6 0 1.550292 -1.399121 0.608698 5 6 0 2.767932 -1.094053 -0.001975 6 1 0 3.924196 0.400937 -1.048101 7 1 0 2.119570 2.102471 -0.988031 8 1 0 1.390252 -2.385889 1.038825 9 1 0 3.557316 -1.843545 -0.042290 10 6 0 -0.798877 -0.749348 1.245257 11 1 0 -0.910408 -1.813114 1.515946 12 1 0 -0.985017 -0.171330 2.168095 13 6 0 -0.360386 1.855448 0.107017 14 1 0 -0.426525 2.342442 1.102290 15 1 0 -0.238650 2.633761 -0.674427 16 6 0 0.732693 0.829544 0.076781 17 16 0 -2.062434 -0.290119 -0.012098 18 8 0 -1.751917 -1.056529 -1.212994 19 8 0 -1.674014 1.333418 -0.148348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396371 0.000000 3 C 2.802782 2.430803 0.000000 4 C 2.423714 2.801052 1.403059 0.000000 5 C 1.399540 2.421660 2.424435 1.395935 0.000000 6 H 1.088395 2.157117 3.891170 3.408902 2.160167 7 H 2.155685 1.089344 3.419590 3.890342 3.407410 8 H 3.409080 3.889252 2.163340 1.088271 2.156411 9 H 2.159954 3.407779 3.411044 2.156257 1.089262 10 C 4.286697 3.779415 1.484914 2.519128 3.794276 11 H 4.834242 4.590073 2.167363 2.655095 4.043676 12 H 4.825916 4.200573 2.156345 3.219780 4.432296 13 C 3.798250 2.514181 2.520990 3.807177 4.300908 14 H 4.369181 3.137523 2.974686 4.260368 4.820109 15 H 4.051503 2.668955 3.434981 4.594656 4.836148 16 C 2.425176 1.401158 1.409360 2.432767 2.801540 17 S 5.088612 4.295151 2.679188 3.829760 4.896819 18 O 4.925017 4.358540 3.011556 3.786888 4.679424 19 O 4.810965 3.659193 2.938881 4.293721 5.064081 6 7 8 9 10 6 H 0.000000 7 H 2.481028 0.000000 8 H 4.306104 4.978496 0.000000 9 H 2.486756 4.304948 2.481756 0.000000 10 C 5.374948 4.651642 2.741015 4.672415 0.000000 11 H 5.903367 5.548194 2.418419 4.731763 1.103317 12 H 5.896760 4.976922 3.438230 5.321174 1.104710 13 C 4.669855 2.722192 4.682087 5.390105 2.876253 14 H 5.227083 3.302972 5.065750 5.890971 3.117412 15 H 4.738610 2.437584 5.548463 5.903832 3.929945 16 C 3.410976 2.162774 3.420077 3.890769 2.490772 17 S 6.114784 4.915901 4.173455 5.830577 1.840763 18 O 5.862564 5.001829 4.087923 5.493442 2.654363 19 O 5.746219 3.960781 4.963099 6.121369 2.654414 11 12 13 14 15 11 H 0.000000 12 H 1.768140 0.000000 13 C 3.968117 2.957370 0.000000 14 H 4.204034 2.786917 1.110003 0.000000 15 H 5.002368 4.062700 1.109615 1.810217 0.000000 16 C 3.428501 2.885459 1.499405 2.164328 2.182434 17 S 2.445730 2.434785 2.741279 3.293697 3.509122 18 O 2.954263 3.578194 3.486889 4.320904 4.024708 19 O 3.640553 2.846908 1.436434 2.034319 2.006968 16 17 18 19 16 C 0.000000 17 S 3.012354 0.000000 18 O 3.375511 1.458066 0.000000 19 O 2.469171 1.674905 2.617516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9333495 0.8049974 0.6714833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0554458137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000475 -0.000188 -0.000330 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767810647122E-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=9.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-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=2.01D-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=2.17D-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 0.000150455 0.000062369 0.000171400 2 6 0.000065543 -0.000124778 -0.000142660 3 6 0.000070364 -0.000123243 -0.000155782 4 6 0.000182160 0.000058744 0.000139688 5 6 0.000257796 0.000114561 0.000337840 6 1 0.000010802 0.000011717 0.000026743 7 1 0.000001253 -0.000019954 -0.000020283 8 1 0.000018239 0.000013854 0.000020407 9 1 0.000011802 0.000038235 0.000053091 10 6 0.000054636 -0.000231079 -0.000199326 11 1 0.000007531 -0.000011748 -0.000039605 12 1 0.000011865 -0.000044225 -0.000016930 13 6 -0.000058052 -0.000046334 -0.000398003 14 1 0.000029269 -0.000013685 -0.000159137 15 1 -0.000046603 -0.000112880 -0.000003934 16 6 -0.000028768 -0.000135545 -0.000251016 17 16 -0.000289846 -0.000011671 0.000195569 18 8 -0.000392680 0.000479198 -0.000181938 19 8 -0.000055767 0.000096464 0.000623877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623877 RMS 0.000174023 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 = 0.000000074 at pt 61 Maximum DWI gradient std dev = 0.068504899 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 10.35131 # 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 2.980296 0.169983 -0.564218 2 6 0 1.960230 1.123019 -0.537034 3 6 0 0.529385 -0.442315 0.650393 4 6 0 1.556223 -1.398011 0.613235 5 6 0 2.776133 -1.090583 0.008525 6 1 0 3.931225 0.404481 -1.038925 7 1 0 2.119108 2.098116 -0.996035 8 1 0 1.398063 -2.383492 1.047036 9 1 0 3.569244 -1.836517 -0.023130 10 6 0 -0.797182 -0.756764 1.238990 11 1 0 -0.907345 -1.822461 1.502960 12 1 0 -0.981275 -0.184943 2.166316 13 6 0 -0.359351 1.853092 0.094002 14 1 0 -0.412043 2.356583 1.082064 15 1 0 -0.243492 2.618086 -0.701555 16 6 0 0.732079 0.825078 0.068685 17 16 0 -2.066006 -0.289998 -0.009328 18 8 0 -1.760936 -1.045859 -1.218336 19 8 0 -1.678849 1.334087 -0.134295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396263 0.000000 3 C 2.803062 2.430549 0.000000 4 C 2.423424 2.800345 1.403257 0.000000 5 C 1.399551 2.421438 2.424896 1.395839 0.000000 6 H 1.088393 2.157084 3.891448 3.408701 2.160232 7 H 2.155413 1.089375 3.419317 3.889665 3.407142 8 H 3.408788 3.888564 2.163353 1.088288 2.156199 9 H 2.160018 3.407620 3.411477 2.156270 1.089241 10 C 4.287163 3.780366 1.484960 2.518190 3.793950 11 H 4.832889 4.589163 2.166995 2.653476 4.041904 12 H 4.824504 4.203727 2.155541 3.212863 4.426552 13 C 3.797282 2.512304 2.523552 3.809028 4.301603 14 H 4.358834 3.125834 2.984368 4.265073 4.816628 15 H 4.050293 2.668086 3.433825 4.593112 4.834932 16 C 2.425736 1.401435 1.409167 2.432667 2.802058 17 S 5.097514 4.299497 2.682254 3.838726 4.907908 18 O 4.938160 4.360652 3.016950 3.805549 4.700232 19 O 4.821577 3.667376 2.940686 4.299865 5.074079 6 7 8 9 10 6 H 0.000000 7 H 2.480727 0.000000 8 H 4.305918 4.977836 0.000000 9 H 2.486954 4.304738 2.481625 0.000000 10 C 5.375427 4.653002 2.739013 4.671669 0.000000 11 H 5.901881 5.547550 2.416098 4.729587 1.103415 12 H 5.895222 4.982489 3.427486 5.313059 1.104900 13 C 4.668087 2.718635 4.684594 5.390806 2.883408 14 H 5.212799 3.285122 5.074054 5.886781 3.141001 15 H 4.737312 2.436999 5.546896 5.902601 3.932162 16 C 3.411486 2.162893 3.419887 3.891275 2.492083 17 S 6.124471 4.918522 4.183109 5.843625 1.840131 18 O 5.876765 4.998873 4.111016 5.519463 2.655344 19 O 5.758077 3.968730 4.968231 6.132500 2.652339 11 12 13 14 15 11 H 0.000000 12 H 1.768325 0.000000 13 C 3.974311 2.972350 0.000000 14 H 4.229289 2.821167 1.110201 0.000000 15 H 5.001904 4.077497 1.109752 1.810550 0.000000 16 C 3.428457 2.890637 1.499558 2.163668 2.181716 17 S 2.444985 2.433332 2.741566 3.306225 3.501098 18 O 2.955872 3.578396 3.477153 4.322958 3.999273 19 O 3.638628 2.843742 1.436162 2.032197 2.007657 16 17 18 19 16 C 0.000000 17 S 3.013098 0.000000 18 O 3.372232 1.458113 0.000000 19 O 2.472421 1.674263 2.616490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9390474 0.8021945 0.6695209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9610782226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000459 -0.000193 -0.000362 Rot= 1.000000 0.000240 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) = -0.768728032872E-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=9.68D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-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=2.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-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 0.000122493 0.000057211 0.000148155 2 6 0.000060397 -0.000105938 -0.000112243 3 6 0.000060699 -0.000106108 -0.000130154 4 6 0.000148685 0.000053382 0.000115032 5 6 0.000210549 0.000097877 0.000282597 6 1 0.000007947 0.000010403 0.000023201 7 1 0.000001825 -0.000017094 -0.000015906 8 1 0.000014520 0.000012453 0.000016585 9 1 0.000007135 0.000033863 0.000044035 10 6 0.000045124 -0.000199756 -0.000170719 11 1 0.000006333 -0.000007534 -0.000035359 12 1 0.000010181 -0.000040106 -0.000016858 13 6 -0.000070780 -0.000033886 -0.000355318 14 1 0.000021245 -0.000022995 -0.000163268 15 1 -0.000048162 -0.000116390 0.000012478 16 6 -0.000025936 -0.000109459 -0.000207719 17 16 -0.000239084 -0.000014275 0.000162270 18 8 -0.000331675 0.000414680 -0.000143431 19 8 -0.000001496 0.000093672 0.000546624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546624 RMS 0.000149660 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 = 0.000000073 at pt 76 Maximum DWI gradient std dev = 0.085866072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 10.61696 # 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 2.985731 0.171603 -0.558872 2 6 0 1.961538 1.120248 -0.540931 3 6 0 0.530678 -0.445318 0.645657 4 6 0 1.561905 -1.396894 0.617602 5 6 0 2.783988 -1.087151 0.018731 6 1 0 3.938098 0.408089 -1.029688 7 1 0 2.118883 2.093989 -1.003397 8 1 0 1.405499 -2.381131 1.054897 9 1 0 3.580594 -1.829626 -0.004631 10 6 0 -0.795551 -0.764231 1.232742 11 1 0 -0.904311 -1.831856 1.489822 12 1 0 -0.977667 -0.198788 2.164582 13 6 0 -0.358442 1.850666 0.080362 14 1 0 -0.397675 2.371592 1.060199 15 1 0 -0.248870 2.601229 -0.729894 16 6 0 0.731493 0.820705 0.060810 17 16 0 -2.069477 -0.289909 -0.006552 18 8 0 -1.769734 -1.035164 -1.223522 19 8 0 -1.683350 1.334655 -0.119976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396145 0.000000 3 C 2.803349 2.430298 0.000000 4 C 2.423129 2.799626 1.403464 0.000000 5 C 1.399566 2.421209 2.425364 1.395734 0.000000 6 H 1.088392 2.157045 3.891735 3.408493 2.160300 7 H 2.155133 1.089406 3.419043 3.888975 3.406870 8 H 3.408494 3.887865 2.163368 1.088307 2.155981 9 H 2.160084 3.407450 3.411916 2.156278 1.089218 10 C 4.287629 3.781364 1.485011 2.517192 3.793573 11 H 4.831504 4.588243 2.166633 2.651826 4.040080 12 H 4.823164 4.206968 2.154765 3.205936 4.420850 13 C 3.796230 2.510343 2.526190 3.810905 4.302259 14 H 4.348423 3.113738 2.994773 4.270519 4.813578 15 H 4.049071 2.667380 3.432388 4.591256 4.833509 16 C 2.426299 1.401723 1.408966 2.432559 2.802573 17 S 5.106191 4.303857 2.685206 3.847326 4.918573 18 O 4.951010 4.362811 3.022191 3.823663 4.720411 19 O 4.831732 3.675375 2.942178 4.305468 5.083452 6 7 8 9 10 6 H 0.000000 7 H 2.480422 0.000000 8 H 4.305728 4.977167 0.000000 9 H 2.487151 4.304519 2.481490 0.000000 10 C 5.375905 4.654425 2.736899 4.670846 0.000000 11 H 5.900357 5.546901 2.413729 4.727343 1.103514 12 H 5.893760 4.988140 3.416651 5.304984 1.105087 13 C 4.666208 2.714936 4.687143 5.391453 2.890801 14 H 5.198259 3.266276 5.083291 5.883087 3.165670 15 H 4.736079 2.436873 5.544937 5.901125 3.934098 16 C 3.412001 2.163017 3.419685 3.891774 2.493453 17 S 6.133920 4.921284 4.192295 5.856111 1.839489 18 O 5.890662 4.996139 4.133391 5.544625 2.656251 19 O 5.769470 3.976682 4.972764 6.142888 2.650161 11 12 13 14 15 11 H 0.000000 12 H 1.768501 0.000000 13 C 3.980644 2.987921 0.000000 14 H 4.255613 2.857080 1.110398 0.000000 15 H 5.000899 4.092583 1.109895 1.810886 0.000000 16 C 3.428413 2.895937 1.499720 2.163111 2.180962 17 S 2.444248 2.431907 2.741762 3.319107 3.492352 18 O 2.957348 3.578567 3.466969 4.324803 3.972412 19 O 3.636639 2.840535 1.435892 2.030028 2.008468 16 17 18 19 16 C 0.000000 17 S 3.013874 0.000000 18 O 3.368961 1.458173 0.000000 19 O 2.475540 1.673669 2.615591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9446857 0.7995126 0.6676231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8713446274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000441 -0.000199 -0.000396 Rot= 1.000000 0.000247 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) = -0.769512747689E-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=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.39D-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 0.000098582 0.000052214 0.000127665 2 6 0.000054863 -0.000089123 -0.000086054 3 6 0.000051444 -0.000090597 -0.000108052 4 6 0.000119437 0.000047680 0.000092819 5 6 0.000169488 0.000082071 0.000234097 6 1 0.000005478 0.000009180 0.000020180 7 1 0.000002230 -0.000014412 -0.000012173 8 1 0.000011305 0.000010957 0.000013209 9 1 0.000003472 0.000029525 0.000036125 10 6 0.000036897 -0.000170827 -0.000144464 11 1 0.000005252 -0.000003800 -0.000031267 12 1 0.000008752 -0.000036076 -0.000016712 13 6 -0.000083807 -0.000021678 -0.000316426 14 1 0.000013473 -0.000033560 -0.000169461 15 1 -0.000050112 -0.000121529 0.000030251 16 6 -0.000024218 -0.000085204 -0.000170580 17 16 -0.000194988 -0.000016850 0.000133579 18 8 -0.000274887 0.000358199 -0.000110591 19 8 0.000047341 0.000093831 0.000477854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477854 RMS 0.000128899 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 = 0.000000084 at pt 15 Maximum DWI gradient std dev = 0.109136008 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 10.88260 # 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 2.991018 0.173280 -0.553453 2 6 0 1.962930 1.117641 -0.544414 3 6 0 0.531886 -0.448232 0.641032 4 6 0 1.567296 -1.395792 0.621758 5 6 0 2.791458 -1.083795 0.028594 6 1 0 3.944810 0.411752 -1.020364 7 1 0 2.118907 2.090124 -1.010052 8 1 0 1.412501 -2.378842 1.062334 9 1 0 3.591311 -1.822943 0.013111 10 6 0 -0.793992 -0.771707 1.226558 11 1 0 -0.901317 -1.841238 1.476642 12 1 0 -0.974191 -0.212767 2.162903 13 6 0 -0.357696 1.848150 0.066041 14 1 0 -0.383462 2.387521 1.036521 15 1 0 -0.254863 2.583042 -0.759522 16 6 0 0.730924 0.816440 0.053167 17 16 0 -2.072834 -0.289866 -0.003765 18 8 0 -1.778189 -1.024426 -1.228547 19 8 0 -1.687521 1.335125 -0.105362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.803641 2.430047 0.000000 4 C 2.422828 2.798898 1.403679 0.000000 5 C 1.399586 2.420975 2.425837 1.395621 0.000000 6 H 1.088390 2.157001 3.892025 3.408277 2.160369 7 H 2.154843 1.089436 3.418767 3.888276 3.406592 8 H 3.408198 3.887160 2.163384 1.088327 2.155757 9 H 2.160151 3.407271 3.412359 2.156281 1.089194 10 C 4.288093 3.782406 1.485068 2.516137 3.793147 11 H 4.830097 4.587324 2.166282 2.650150 4.038210 12 H 4.821878 4.210253 2.154020 3.199036 4.415209 13 C 3.795108 2.508307 2.528902 3.812817 4.302891 14 H 4.337972 3.101211 3.005956 4.276791 4.811036 15 H 4.047859 2.666885 3.430620 4.589043 4.831862 16 C 2.426864 1.402021 1.408758 2.432444 2.803087 17 S 5.114612 4.308221 2.688012 3.855502 4.928763 18 O 4.963424 4.364912 3.027171 3.841068 4.739788 19 O 4.841425 3.683186 2.943338 4.310504 5.092187 6 7 8 9 10 6 H 0.000000 7 H 2.480113 0.000000 8 H 4.305536 4.976490 0.000000 9 H 2.487347 4.304292 2.481352 0.000000 10 C 5.376381 4.655908 2.734678 4.669950 0.000000 11 H 5.898809 5.546260 2.411311 4.725036 1.103611 12 H 5.892349 4.993816 3.405794 5.296988 1.105273 13 C 4.664233 2.711104 4.689740 5.392066 2.898415 14 H 5.183471 3.246345 5.093561 5.879982 3.191452 15 H 4.734954 2.437318 5.542523 5.899383 3.935672 16 C 3.412521 2.163146 3.419473 3.892269 2.494880 17 S 6.143108 4.924191 4.200946 5.867977 1.838832 18 O 5.904122 4.993547 4.154886 5.568740 2.657075 19 O 5.780398 3.984643 4.976666 6.152520 2.647857 11 12 13 14 15 11 H 0.000000 12 H 1.768667 0.000000 13 C 3.987092 3.004044 0.000000 14 H 4.283022 2.894683 1.110593 0.000000 15 H 4.999258 4.107865 1.110043 1.811226 0.000000 16 C 3.428373 2.901322 1.499895 2.162669 2.180166 17 S 2.443525 2.430517 2.741840 3.332352 3.482784 18 O 2.958738 3.578706 3.456219 4.326335 3.943898 19 O 3.634575 2.837224 1.435621 2.027808 2.009411 16 17 18 19 16 C 0.000000 17 S 3.014667 0.000000 18 O 3.365594 1.458247 0.000000 19 O 2.478516 1.673136 2.614813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502586 0.7969677 0.6658024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7872797008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000421 -0.000204 -0.000433 Rot= 1.000000 0.000256 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) = -0.770182370269E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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=6.37D-05 Max=5.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078548 0.000047480 0.000109648 2 6 0.000048948 -0.000074553 -0.000064453 3 6 0.000042924 -0.000076898 -0.000089289 4 6 0.000094969 0.000042100 0.000073947 5 6 0.000134983 0.000067858 0.000192897 6 1 0.000003397 0.000008054 0.000017582 7 1 0.000002434 -0.000011995 -0.000009124 8 1 0.000008662 0.000009484 0.000010393 9 1 0.000000799 0.000025404 0.000029443 10 6 0.000029964 -0.000145158 -0.000121293 11 1 0.000004300 -0.000000655 -0.000027526 12 1 0.000007541 -0.000032298 -0.000016475 13 6 -0.000096676 -0.000009975 -0.000281218 14 1 0.000005910 -0.000045460 -0.000177400 15 1 -0.000052306 -0.000128016 0.000049386 16 6 -0.000023540 -0.000063094 -0.000139454 17 16 -0.000157678 -0.000019003 0.000109069 18 8 -0.000224568 0.000310162 -0.000083346 19 8 0.000091389 0.000096563 0.000417212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417212 RMS 0.000112070 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 = 0.000000090 at pt 110 Maximum DWI gradient std dev = 0.139280305 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 11.14824 # 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 2.996136 0.175004 -0.547974 2 6 0 1.964390 1.115211 -0.547472 3 6 0 0.532999 -0.451050 0.636533 4 6 0 1.572374 -1.394720 0.625688 5 6 0 2.798518 -1.080542 0.038079 6 1 0 3.951336 0.415456 -1.010968 7 1 0 2.119165 2.086543 -1.015972 8 1 0 1.419042 -2.376649 1.069319 9 1 0 3.601368 -1.816517 0.030031 10 6 0 -0.792511 -0.779157 1.220475 11 1 0 -0.898373 -1.850555 1.463506 12 1 0 -0.970850 -0.226801 2.161290 13 6 0 -0.357150 1.845518 0.051026 14 1 0 -0.369473 2.404338 1.010926 15 1 0 -0.261536 2.563411 -0.790412 16 6 0 0.730362 0.812296 0.045770 17 16 0 -2.076065 -0.289873 -0.000969 18 8 0 -1.786204 -1.013620 -1.233414 19 8 0 -1.691352 1.335505 -0.090451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395882 0.000000 3 C 2.803933 2.429798 0.000000 4 C 2.422522 2.798166 1.403899 0.000000 5 C 1.399610 2.420737 2.426310 1.395500 0.000000 6 H 1.088388 2.156952 3.892316 3.408055 2.160440 7 H 2.154548 1.089465 3.418489 3.887572 3.406313 8 H 3.407902 3.886451 2.163402 1.088349 2.155528 9 H 2.160220 3.407085 3.412804 2.156278 1.089170 10 C 4.288552 3.783486 1.485133 2.515029 3.792675 11 H 4.828679 4.586416 2.165947 2.648455 4.036306 12 H 4.820636 4.213552 2.153308 3.192193 4.409652 13 C 3.793934 2.506211 2.531680 3.814766 4.303513 14 H 4.327518 3.088263 3.017924 4.283926 4.809052 15 H 4.046689 2.666656 3.428474 4.586433 4.829982 16 C 2.427427 1.402326 1.408544 2.432326 2.803599 17 S 5.122748 4.312563 2.690651 3.863223 4.938445 18 O 4.975282 4.366852 3.031813 3.857661 4.758240 19 O 4.850631 3.690778 2.944150 4.314961 5.100268 6 7 8 9 10 6 H 0.000000 7 H 2.479800 0.000000 8 H 4.305340 4.975810 0.000000 9 H 2.487540 4.304058 2.481212 0.000000 10 C 5.376851 4.657444 2.732361 4.668988 0.000000 11 H 5.897246 5.545636 2.408853 4.722677 1.103705 12 H 5.890979 4.999475 3.394972 5.289106 1.105457 13 C 4.662184 2.707159 4.692384 5.392661 2.906212 14 H 5.168472 3.225310 5.104903 5.877529 3.218309 15 H 4.733989 2.438446 5.539597 5.897366 3.936796 16 C 3.413042 2.163278 3.419255 3.892760 2.496357 17 S 6.152004 4.927224 4.209029 5.879187 1.838160 18 O 5.917019 4.991012 4.175408 5.591678 2.657813 19 O 5.790835 3.992579 4.979930 6.161382 2.645418 11 12 13 14 15 11 H 0.000000 12 H 1.768822 0.000000 13 C 3.993617 3.020653 0.000000 14 H 4.311459 2.933920 1.110783 0.000000 15 H 4.996880 4.123222 1.110195 1.811567 0.000000 16 C 3.428342 2.906763 1.500085 2.162350 2.179327 17 S 2.442821 2.429165 2.741764 3.345917 3.472314 18 O 2.960081 3.578813 3.444801 4.327428 3.913568 19 O 3.632434 2.833771 1.435348 2.025537 2.010491 16 17 18 19 16 C 0.000000 17 S 3.015459 0.000000 18 O 3.362051 1.458338 0.000000 19 O 2.481330 1.672682 2.614144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9557593 0.7945710 0.6640707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7097690086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000398 -0.000211 -0.000471 Rot= 1.000000 0.000265 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) = -0.770755133640E-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=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062336 0.000043076 0.000094145 2 6 0.000042817 -0.000062306 -0.000047426 3 6 0.000035474 -0.000065322 -0.000073782 4 6 0.000075364 0.000037040 0.000058880 5 6 0.000107211 0.000055891 0.000159177 6 1 0.000001717 0.000007043 0.000015364 7 1 0.000002446 -0.000009915 -0.000006751 8 1 0.000006603 0.000008143 0.000008165 9 1 -0.000000973 0.000021678 0.000024008 10 6 0.000024330 -0.000123456 -0.000101717 11 1 0.000003492 0.000001864 -0.000024237 12 1 0.000006560 -0.000028933 -0.000016197 13 6 -0.000108736 0.000000838 -0.000249907 14 1 -0.000001413 -0.000058491 -0.000186457 15 1 -0.000054502 -0.000135281 0.000069498 16 6 -0.000023696 -0.000043345 -0.000114252 17 16 -0.000127332 -0.000020321 0.000088745 18 8 -0.000182364 0.000270554 -0.000061657 19 8 0.000130667 0.000101244 0.000364401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364401 RMS 0.000099343 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.176135509 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 11.41388 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001065 0.176768 -0.542456 2 6 0 1.965893 1.112960 -0.550114 3 6 0 0.534016 -0.453769 0.632175 4 6 0 1.577142 -1.393683 0.629400 5 6 0 2.805167 -1.077402 0.047176 6 1 0 3.957652 0.419187 -1.001541 7 1 0 2.119620 2.083250 -1.021177 8 1 0 1.425138 -2.374557 1.075868 9 1 0 3.610773 -1.810365 0.046114 10 6 0 -0.791114 -0.786559 1.214517 11 1 0 -0.895492 -1.859776 1.450470 12 1 0 -0.967647 -0.240837 2.159748 13 6 0 -0.356833 1.842730 0.035355 14 1 0 -0.355792 2.421922 0.983395 15 1 0 -0.268930 2.542279 -0.822419 16 6 0 0.729799 0.808277 0.038631 17 16 0 -2.079167 -0.289930 0.001836 18 8 0 -1.793738 -1.002729 -1.238130 19 8 0 -1.694819 1.335801 -0.075276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.804223 2.429551 0.000000 4 C 2.422214 2.797435 1.404121 0.000000 5 C 1.399637 2.420499 2.426782 1.395373 0.000000 6 H 1.088387 2.156898 3.892604 3.407829 2.160510 7 H 2.154250 1.089493 3.418213 3.886869 3.406035 8 H 3.407606 3.885744 2.163421 1.088371 2.155296 9 H 2.160291 3.406896 3.413247 2.156271 1.089145 10 C 4.289006 3.784598 1.485207 2.513881 3.792165 11 H 4.827258 4.585523 2.165630 2.646755 4.034380 12 H 4.819437 4.216845 2.152629 3.185431 4.404195 13 C 3.792727 2.504076 2.534505 3.816742 4.304132 14 H 4.317109 3.074940 3.030630 4.291898 4.807644 15 H 4.045601 2.666747 3.425912 4.583400 4.827873 16 C 2.427986 1.402634 1.408328 2.432207 2.804106 17 S 5.130576 4.316858 2.693120 3.870491 4.947614 18 O 4.986513 4.368562 3.036089 3.873415 4.775722 19 O 4.859314 3.698100 2.944614 4.318840 5.107682 6 7 8 9 10 6 H 0.000000 7 H 2.479487 0.000000 8 H 4.305143 4.975133 0.000000 9 H 2.487731 4.303823 2.481070 0.000000 10 C 5.377315 4.659023 2.729970 4.667971 0.000000 11 H 5.895679 5.545033 2.406377 4.720284 1.103796 12 H 5.889648 5.005086 3.384225 5.281363 1.105639 13 C 4.660087 2.703133 4.695062 5.393248 2.914135 14 H 5.153322 3.203228 5.117273 5.875746 3.246116 15 H 4.733244 2.440365 5.536121 5.895079 3.937378 16 C 3.413559 2.163412 3.419034 3.893245 2.497876 17 S 6.160584 4.930350 4.216559 5.889745 1.837475 18 O 5.929276 4.988457 4.194957 5.613404 2.658470 19 O 5.800739 4.000418 4.982572 6.169473 2.642851 11 12 13 14 15 11 H 0.000000 12 H 1.768968 0.000000 13 C 4.000157 3.037662 0.000000 14 H 4.340781 2.974636 1.110966 0.000000 15 H 4.993665 4.138510 1.110348 1.811904 0.000000 16 C 3.428318 2.912233 1.500291 2.162160 2.178446 17 S 2.442139 2.427854 2.741495 3.359706 3.460890 18 O 2.961409 3.578894 3.432651 4.327944 3.881357 19 O 3.630226 2.830177 1.435068 2.023224 2.011708 16 17 18 19 16 C 0.000000 17 S 3.016239 0.000000 18 O 3.358288 1.458446 0.000000 19 O 2.483953 1.672326 2.613568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9611846 0.7923261 0.6624353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6393440042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000373 -0.000218 -0.000507 Rot= 1.000000 0.000275 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) = -0.771249363604E-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=4.65D-03 Max=6.53D-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=5.98D-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=3.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-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 0.000049748 0.000039355 0.000081294 2 6 0.000037065 -0.000052389 -0.000034603 3 6 0.000029221 -0.000055815 -0.000061490 4 6 0.000060565 0.000032698 0.000047474 5 6 0.000085812 0.000046354 0.000132856 6 1 0.000000452 0.000006180 0.000013524 7 1 0.000002313 -0.000008207 -0.000004978 8 1 0.000005088 0.000007005 0.000006496 9 1 -0.000001999 0.000018495 0.000019777 10 6 0.000019945 -0.000106075 -0.000086066 11 1 0.000002840 0.000003786 -0.000021537 12 1 0.000005790 -0.000026101 -0.000015931 13 6 -0.000119319 0.000010399 -0.000223064 14 1 -0.000008406 -0.000072158 -0.000195685 15 1 -0.000056420 -0.000142509 0.000089754 16 6 -0.000024537 -0.000026381 -0.000094663 17 16 -0.000103754 -0.000020830 0.000072571 18 8 -0.000149216 0.000239215 -0.000044905 19 8 0.000164813 0.000106978 0.000319178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319178 RMS 0.000090561 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 = 0.000000131 at pt 23 Maximum DWI gradient std dev = 0.217749950 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 11.67951 # 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 3.005801 0.178571 -0.536922 2 6 0 1.967418 1.110886 -0.552370 3 6 0 0.534946 -0.456400 0.627963 4 6 0 1.581626 -1.392680 0.632920 5 6 0 2.811433 -1.074365 0.055900 6 1 0 3.963743 0.422943 -0.992124 7 1 0 2.120225 2.080241 -1.025718 8 1 0 1.430838 -2.372563 1.082026 9 1 0 3.619578 -1.804471 0.061400 10 6 0 -0.789797 -0.793905 1.208683 11 1 0 -0.892680 -1.868894 1.437536 12 1 0 -0.964573 -0.254862 2.158275 13 6 0 -0.356766 1.839744 0.019103 14 1 0 -0.342513 2.440069 0.954001 15 1 0 -0.277049 2.519649 -0.855300 16 6 0 0.729234 0.804378 0.031752 17 16 0 -2.082147 -0.290026 0.004649 18 8 0 -1.800819 -0.991742 -1.242702 19 8 0 -1.697888 1.336026 -0.059909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.804509 2.429310 0.000000 4 C 2.421907 2.796711 1.404345 0.000000 5 C 1.399666 2.420264 2.427248 1.395243 0.000000 6 H 1.088385 2.156842 3.892888 3.407601 2.160580 7 H 2.153954 1.089521 3.417940 3.886174 3.405760 8 H 3.407313 3.885047 2.163441 1.088395 2.155063 9 H 2.160362 3.406707 3.413685 2.156260 1.089120 10 C 4.289453 3.785733 1.485291 2.512704 3.791625 11 H 4.825842 4.584646 2.165332 2.645066 4.032449 12 H 4.818280 4.220123 2.151983 3.178752 4.398839 13 C 3.791506 2.501928 2.537349 3.818731 4.304750 14 H 4.306790 3.061318 3.043973 4.300625 4.806788 15 H 4.044641 2.667210 3.422904 4.579934 4.825551 16 C 2.428535 1.402941 1.408111 2.432086 2.804605 17 S 5.138102 4.321088 2.695436 3.877345 4.956303 18 O 4.997134 4.370036 3.040028 3.888399 4.792292 19 O 4.867436 3.705087 2.944741 4.322159 5.114427 6 7 8 9 10 6 H 0.000000 7 H 2.479179 0.000000 8 H 4.304946 4.974465 0.000000 9 H 2.487917 4.303588 2.480926 0.000000 10 C 5.377771 4.660632 2.727530 4.666914 0.000000 11 H 5.894117 5.544446 2.403914 4.717879 1.103883 12 H 5.888356 5.010638 3.373568 5.273767 1.105820 13 C 4.657972 2.699068 4.697751 5.393830 2.922110 14 H 5.138098 3.180227 5.130555 5.874609 3.274678 15 H 4.732781 2.443162 5.532075 5.892542 3.937332 16 C 3.414069 2.163544 3.418812 3.893721 2.499427 17 S 6.168847 4.933533 4.223596 5.899698 1.836780 18 O 5.940901 4.985854 4.213624 5.633996 2.659059 19 O 5.810061 4.008070 4.984633 6.176801 2.640182 11 12 13 14 15 11 H 0.000000 12 H 1.769104 0.000000 13 C 4.006638 3.054973 0.000000 14 H 4.370773 3.016603 1.111138 0.000000 15 H 4.989530 4.153582 1.110499 1.812233 0.000000 16 C 3.428297 2.917717 1.500513 2.162099 2.177527 17 S 2.441479 2.426585 2.740998 3.373576 3.448502 18 O 2.962733 3.578958 3.419759 4.327758 3.847314 19 O 3.627976 2.826485 1.434776 2.020882 2.013056 16 17 18 19 16 C 0.000000 17 S 3.017005 0.000000 18 O 3.354318 1.458572 0.000000 19 O 2.486357 1.672085 2.613062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9665397 0.7902256 0.6608961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5760136822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000347 -0.000228 -0.000539 Rot= 1.000000 0.000283 0.000062 -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) = -0.771682800885E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.48D-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=6.20D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.82D-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=3.72D-07 Max=3.39D-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=4.90D-09 Max=5.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040610 0.000036371 0.000071356 2 6 0.000031974 -0.000044550 -0.000025200 3 6 0.000024275 -0.000048538 -0.000052227 4 6 0.000049885 0.000029232 0.000039290 5 6 0.000070256 0.000039354 0.000113262 6 1 -0.000000421 0.000005495 0.000012081 7 1 0.000002106 -0.000006861 -0.000003693 8 1 0.000004038 0.000006094 0.000005302 9 1 -0.000002474 0.000015932 0.000016639 10 6 0.000016683 -0.000093036 -0.000074337 11 1 0.000002352 0.000005218 -0.000019484 12 1 0.000005230 -0.000023894 -0.000015766 13 6 -0.000127861 0.000018316 -0.000201409 14 1 -0.000014925 -0.000085753 -0.000204070 15 1 -0.000057797 -0.000148836 0.000109096 16 6 -0.000025633 -0.000012290 -0.000080394 17 16 -0.000086425 -0.000020645 0.000060537 18 8 -0.000125166 0.000215634 -0.000032326 19 8 0.000193294 0.000112759 0.000281344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281344 RMS 0.000085152 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 = 0.000000145 at pt 25 Maximum DWI gradient std dev = 0.260267115 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 11.94515 # 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 3.010358 0.180424 -0.531379 2 6 0 1.968951 1.108988 -0.554274 3 6 0 0.535806 -0.458959 0.623884 4 6 0 1.585872 -1.391706 0.636275 5 6 0 2.817367 -1.071406 0.064294 6 1 0 3.969619 0.426741 -0.982736 7 1 0 2.120940 2.077505 -1.029656 8 1 0 1.436210 -2.370656 1.087841 9 1 0 3.627867 -1.798787 0.075974 10 6 0 -0.788550 -0.801207 1.202949 11 1 0 -0.889940 -1.877920 1.424661 12 1 0 -0.961607 -0.268900 2.156856 13 6 0 -0.356951 1.836517 0.002370 14 1 0 -0.329723 2.458527 0.922882 15 1 0 -0.285866 2.495583 -0.888759 16 6 0 0.728677 0.800589 0.025125 17 16 0 -2.085026 -0.290143 0.007476 18 8 0 -1.807547 -0.980665 -1.247128 19 8 0 -1.700521 1.336189 -0.044450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395452 0.000000 3 C 2.804791 2.429079 0.000000 4 C 2.421604 2.796002 1.404567 0.000000 5 C 1.399696 2.420032 2.427706 1.395111 0.000000 6 H 1.088383 2.156783 3.893169 3.407374 2.160648 7 H 2.153663 1.089547 3.417674 3.885492 3.405493 8 H 3.407025 3.884364 2.163462 1.088418 2.154830 9 H 2.160432 3.406519 3.414116 2.156246 1.089096 10 C 4.289895 3.786884 1.485385 2.511512 3.791066 11 H 4.824437 4.583783 2.165050 2.643407 4.030532 12 H 4.817158 4.223384 2.151365 3.172146 4.393572 13 C 3.790291 2.499794 2.540178 3.820709 4.305362 14 H 4.296600 3.047482 3.057820 4.309981 4.806431 15 H 4.043857 2.668094 3.419438 4.576041 4.823047 16 C 2.429068 1.403244 1.407897 2.431963 2.805090 17 S 5.145361 4.325258 2.697632 3.883854 4.964581 18 O 5.007258 4.371342 3.043709 3.902749 4.808107 19 O 4.874964 3.711679 2.944551 4.324948 5.120513 6 7 8 9 10 6 H 0.000000 7 H 2.478879 0.000000 8 H 4.304751 4.973810 0.000000 9 H 2.488098 4.303358 2.480780 0.000000 10 C 5.378220 4.662257 2.725065 4.665832 0.000000 11 H 5.892566 5.543867 2.401502 4.715485 1.103969 12 H 5.887100 5.016131 3.362990 5.266299 1.106000 13 C 4.655868 2.695013 4.700423 5.394407 2.930061 14 H 5.122878 3.156474 5.144583 5.874053 3.303759 15 H 4.732663 2.446908 5.527457 5.889791 3.936592 16 C 3.414565 2.163672 3.418591 3.894181 2.500999 17 S 6.176825 4.936755 4.230228 5.909133 1.836080 18 O 5.952003 4.983243 4.231562 5.653640 2.659594 19 O 5.818760 4.015438 4.986167 6.183389 2.637452 11 12 13 14 15 11 H 0.000000 12 H 1.769235 0.000000 13 C 4.012983 3.072491 0.000000 14 H 4.401181 3.059547 1.111296 0.000000 15 H 4.984410 4.168305 1.110645 1.812550 0.000000 16 C 3.428269 2.923208 1.500750 2.162160 2.176577 17 S 2.440836 2.425357 2.740247 3.387365 3.435183 18 O 2.964039 3.579013 3.406169 4.326771 3.811593 19 O 3.625717 2.822774 1.434469 2.018529 2.014523 16 17 18 19 16 C 0.000000 17 S 3.017769 0.000000 18 O 3.350213 1.458715 0.000000 19 O 2.488516 1.671973 2.612604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9718400 0.7882521 0.6594435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5192329995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\IRC_why_wont_you_work.chk" B after Tr= 0.000322 -0.000239 -0.000568 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) = -0.772071946643E-01 A.U. after 15 cycles NFock= 14 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.83D-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=4.82D-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 0.000034517 0.000034369 0.000064381 2 6 0.000027918 -0.000038516 -0.000018371 3 6 0.000020547 -0.000043284 -0.000045751 4 6 0.000042711 0.000026598 0.000033628 5 6 0.000059585 0.000034594 0.000099568 6 1 -0.000000964 0.000005005 0.000011052 7 1 0.000001888 -0.000005827 -0.000002775 8 1 0.000003360 0.000005391 0.000004478 9 1 -0.000002581 0.000013982 0.000014439 10 6 0.000014381 -0.000084073 -0.000066240 11 1 0.000002016 0.000006291 -0.000018076 12 1 0.000004869 -0.000022346 -0.000015783 13 6 -0.000134075 0.000024274 -0.000185475 14 1 -0.000020831 -0.000098574 -0.000210827 15 1 -0.000058467 -0.000153625 0.000126541 16 6 -0.000026728 -0.000001130 -0.000070836 17 16 -0.000074564 -0.000019925 0.000052567 18 8 -0.000109443 0.000199047 -0.000023141 19 8 0.000215861 0.000117751 0.000250622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250622 RMS 0.000082266 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.299043144 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 12.21080 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001401 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21080 2 -0.07176 -11.94515 3 -0.07172 -11.67951 4 -0.07167 -11.41388 5 -0.07161 -11.14824 6 -0.07154 -10.88260 7 -0.07146 -10.61696 8 -0.07137 -10.35131 9 -0.07127 -10.08566 10 -0.07114 -9.82000 11 -0.07100 -9.55434 12 -0.07084 -9.28869 13 -0.07066 -9.02304 14 -0.07046 -8.75739 15 -0.07023 -8.49175 16 -0.06998 -8.22612 17 -0.06970 -7.96050 18 -0.06939 -7.69490 19 -0.06905 -7.42931 20 -0.06868 -7.16375 21 -0.06827 -6.89821 22 -0.06781 -6.63270 23 -0.06730 -6.36721 24 -0.06674 -6.10173 25 -0.06610 -5.83626 26 -0.06539 -5.57083 27 -0.06458 -5.30546 28 -0.06365 -5.04026 29 -0.06257 -4.77544 30 -0.06125 -4.51100 31 -0.05955 -4.24659 32 -0.05731 -3.98236 33 -0.05431 -3.71790 34 -0.05038 -3.45280 35 -0.04553 -3.18735 36 -0.03995 -2.92177 37 -0.03392 -2.65614 38 -0.02772 -2.39051 39 -0.02166 -2.12486 40 -0.01604 -1.85922 41 -0.01112 -1.59358 42 -0.00710 -1.32795 43 -0.00408 -1.06232 44 -0.00201 -0.79672 45 -0.00077 -0.53113 46 -0.00016 -0.26560 47 0.00000 0.00000 48 -0.00013 0.26559 49 -0.00045 0.53116 50 -0.00088 0.79677 51 -0.00136 1.06239 52 -0.00186 1.32802 53 -0.00236 1.59365 54 -0.00283 1.85928 55 -0.00328 2.12491 56 -0.00370 2.39054 57 -0.00408 2.65617 58 -0.00443 2.92180 59 -0.00474 3.18743 60 -0.00503 3.45306 61 -0.00529 3.71870 62 -0.00553 3.98433 63 -0.00574 4.24996 64 -0.00594 4.51559 65 -0.00612 4.78122 66 -0.00628 5.04685 67 -0.00642 5.31248 68 -0.00655 5.57811 69 -0.00668 5.84375 70 -0.00679 6.10938 71 -0.00689 6.37501 72 -0.00698 6.64063 73 -0.00706 6.90625 74 -0.00714 7.17187 75 -0.00721 7.43747 76 -0.00727 7.70306 77 -0.00733 7.96864 78 -0.00739 8.23420 79 -0.00744 8.49975 80 -0.00748 8.76529 81 -0.00753 9.03081 82 -0.00757 9.29633 83 -0.00761 9.56186 84 -0.00765 9.82740 -------------------------------------------------------------------------- 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 3.010358 0.180424 -0.531379 2 6 0 1.968951 1.108988 -0.554274 3 6 0 0.535806 -0.458959 0.623884 4 6 0 1.585872 -1.391706 0.636275 5 6 0 2.817367 -1.071406 0.064294 6 1 0 3.969619 0.426741 -0.982736 7 1 0 2.120940 2.077505 -1.029656 8 1 0 1.436210 -2.370656 1.087841 9 1 0 3.627867 -1.798787 0.075974 10 6 0 -0.788550 -0.801207 1.202949 11 1 0 -0.889940 -1.877920 1.424661 12 1 0 -0.961607 -0.268900 2.156856 13 6 0 -0.356951 1.836517 0.002370 14 1 0 -0.329723 2.458527 0.922882 15 1 0 -0.285866 2.495583 -0.888759 16 6 0 0.728677 0.800589 0.025125 17 16 0 -2.085026 -0.290143 0.007476 18 8 0 -1.807547 -0.980665 -1.247128 19 8 0 -1.700521 1.336189 -0.044450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395452 0.000000 3 C 2.804791 2.429079 0.000000 4 C 2.421604 2.796002 1.404567 0.000000 5 C 1.399696 2.420032 2.427706 1.395111 0.000000 6 H 1.088383 2.156783 3.893169 3.407374 2.160648 7 H 2.153663 1.089547 3.417674 3.885492 3.405493 8 H 3.407025 3.884364 2.163462 1.088418 2.154830 9 H 2.160432 3.406519 3.414116 2.156246 1.089096 10 C 4.289895 3.786884 1.485385 2.511512 3.791066 11 H 4.824437 4.583783 2.165050 2.643407 4.030532 12 H 4.817158 4.223384 2.151365 3.172146 4.393572 13 C 3.790291 2.499794 2.540178 3.820709 4.305362 14 H 4.296600 3.047482 3.057820 4.309981 4.806431 15 H 4.043857 2.668094 3.419438 4.576041 4.823047 16 C 2.429068 1.403244 1.407897 2.431963 2.805090 17 S 5.145361 4.325258 2.697632 3.883854 4.964581 18 O 5.007258 4.371342 3.043709 3.902749 4.808107 19 O 4.874964 3.711679 2.944551 4.324948 5.120513 6 7 8 9 10 6 H 0.000000 7 H 2.478879 0.000000 8 H 4.304751 4.973810 0.000000 9 H 2.488098 4.303358 2.480780 0.000000 10 C 5.378220 4.662257 2.725065 4.665832 0.000000 11 H 5.892566 5.543867 2.401502 4.715485 1.103969 12 H 5.887100 5.016131 3.362990 5.266299 1.106000 13 C 4.655868 2.695013 4.700423 5.394407 2.930061 14 H 5.122878 3.156474 5.144583 5.874053 3.303759 15 H 4.732663 2.446908 5.527457 5.889791 3.936592 16 C 3.414565 2.163672 3.418591 3.894181 2.500999 17 S 6.176825 4.936755 4.230228 5.909133 1.836080 18 O 5.952003 4.983243 4.231562 5.653640 2.659594 19 O 5.818760 4.015438 4.986167 6.183389 2.637452 11 12 13 14 15 11 H 0.000000 12 H 1.769235 0.000000 13 C 4.012983 3.072491 0.000000 14 H 4.401181 3.059547 1.111296 0.000000 15 H 4.984410 4.168305 1.110645 1.812550 0.000000 16 C 3.428269 2.923208 1.500750 2.162160 2.176577 17 S 2.440836 2.425357 2.740247 3.387365 3.435183 18 O 2.964039 3.579013 3.406169 4.326771 3.811593 19 O 3.625717 2.822774 1.434469 2.018529 2.014523 16 17 18 19 16 C 0.000000 17 S 3.017769 0.000000 18 O 3.350213 1.458715 0.000000 19 O 2.488516 1.671973 2.612604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9718400 0.7882521 0.6594435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10339 -1.06662 -0.99936 -0.98191 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80819 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60557 -0.57990 -0.56720 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52634 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35159 -0.32349 Alpha virt. eigenvalues -- 0.00062 0.00460 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09011 0.11518 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23757 0.24179 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164471 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111124 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850088 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854431 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609069 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.810777 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807133 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.010956 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853538 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.111366 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777266 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.675127 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.585862 Mulliken charges: 1 1 C -0.164471 2 C -0.125145 3 C 0.100496 4 C -0.194251 5 C -0.111124 6 H 0.149912 7 H 0.147115 8 H 0.153800 9 H 0.145569 10 C -0.609069 11 H 0.189223 12 H 0.192867 13 C -0.010956 14 H 0.139193 15 H 0.146462 16 C -0.111366 17 S 1.222734 18 O -0.675127 19 O -0.585862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014559 2 C 0.021970 3 C 0.100496 4 C -0.040451 5 C 0.034445 10 C -0.226979 13 C 0.274699 16 C -0.111366 17 S 1.222734 18 O -0.675127 19 O -0.585862 APT charges: 1 1 C -0.164471 2 C -0.125145 3 C 0.100496 4 C -0.194251 5 C -0.111124 6 H 0.149912 7 H 0.147115 8 H 0.153800 9 H 0.145569 10 C -0.609069 11 H 0.189223 12 H 0.192867 13 C -0.010956 14 H 0.139193 15 H 0.146462 16 C -0.111366 17 S 1.222734 18 O -0.675127 19 O -0.585862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014559 2 C 0.021970 3 C 0.100496 4 C -0.040451 5 C 0.034445 10 C -0.226979 13 C 0.274699 16 C -0.111366 17 S 1.222734 18 O -0.675127 19 O -0.585862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9026 Z= 3.7658 Tot= 3.9437 N-N= 3.445192329995D+02 E-N=-6.173604307323D+02 KE=-3.445386302582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.252 -2.020 97.447 -11.241 -8.914 52.371 This type of calculation cannot be archived. THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 9 minutes 25.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 19:38:39 2016.