Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7908. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66563 0. C -0.92795 -0.2849 -0.3373 C -0.62693 -1.7067 -0.2045 C 0.58945 -2.14431 0.25492 H -2.37079 1.16409 -1.09918 H 0.8249 0.4929 0.68156 C -2.17313 0.09664 -0.9944 C -1.60768 -2.65586 -0.726 H 0.84754 -3.1955 0.27532 C -2.76092 -2.24049 -1.3018 C -3.05306 -0.8294 -1.4438 H -1.37885 -3.71495 -0.61438 H -3.49985 -2.95006 -1.67454 H -3.9901 -0.54829 -1.91917 S 1.94142 -1.26935 -1.45434 O 1.41661 0.0857 -1.40539 O 3.21286 -1.75141 -1.01851 H -0.10998 1.70509 -0.28638 H 1.20484 -1.56838 0.93833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665635 0.000000 2 6 0 -0.927951 -0.284902 -0.337296 3 6 0 -0.626932 -1.706700 -0.204504 4 6 0 0.589453 -2.144305 0.254922 5 1 0 -2.370789 1.164094 -1.099180 6 1 0 0.824902 0.492897 0.681563 7 6 0 -2.173129 0.096645 -0.994397 8 6 0 -1.607679 -2.655861 -0.725999 9 1 0 0.847544 -3.195498 0.275320 10 6 0 -2.760921 -2.240485 -1.301801 11 6 0 -3.053062 -0.829403 -1.443797 12 1 0 -1.378849 -3.714945 -0.614380 13 1 0 -3.499852 -2.950062 -1.674543 14 1 0 -3.990095 -0.548293 -1.919170 15 16 0 1.941423 -1.269353 -1.454341 16 8 0 1.416612 0.085704 -1.405391 17 8 0 3.212859 -1.751409 -1.018506 18 1 0 -0.109984 1.705090 -0.286382 19 1 0 1.204839 -1.568376 0.938332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370541 0.000000 3 C 2.462283 1.459368 0.000000 4 C 2.882395 2.471966 1.371919 0.000000 5 H 2.660319 2.182164 3.476052 4.641350 0.000000 6 H 1.083896 2.171529 2.780497 2.681845 3.719407 7 C 2.456637 1.458708 2.503340 3.770214 1.090640 8 C 3.760857 2.496911 1.461071 2.459936 3.913267 9 H 3.962635 3.463993 2.149612 1.082605 5.590435 10 C 4.214606 2.848570 2.458230 3.695625 3.432844 11 C 3.693356 2.457015 2.862098 4.228774 2.135015 12 H 4.633375 3.470631 2.183214 2.663984 5.002399 13 H 5.303426 3.937764 3.458415 4.592874 4.304893 14 H 4.591045 3.456650 3.948778 5.314714 2.495357 15 S 3.102968 3.232683 2.889604 2.348392 4.964169 16 O 2.078036 2.602912 2.971685 2.900650 3.949822 17 O 4.147520 4.445334 3.925378 2.942490 6.299507 18 H 1.083779 2.152146 3.451703 3.949692 2.462632 19 H 2.706087 2.797021 2.163468 1.085101 4.939936 6 7 8 9 10 6 H 0.000000 7 C 3.457463 0.000000 8 C 4.220587 2.822775 0.000000 9 H 3.710769 4.644874 2.705913 0.000000 10 C 4.925773 2.429439 1.354272 4.052207 0.000000 11 C 4.615651 1.354181 2.437276 4.875294 1.447985 12 H 4.923609 3.911970 1.089257 2.453205 2.134644 13 H 6.009051 3.391934 2.136962 4.770960 1.090163 14 H 5.570645 2.138344 3.397264 5.935169 2.180717 15 S 2.985671 4.359706 3.879306 2.810397 4.803999 16 O 2.207103 3.613209 4.138126 3.730270 4.782642 17 O 3.691813 5.694274 4.913368 3.058446 6.000458 18 H 1.811171 2.710156 4.631873 5.024752 4.860669 19 H 2.111665 4.233014 3.444253 1.792978 4.604039 11 12 13 14 15 11 C 0.000000 12 H 3.437626 0.000000 13 H 2.179463 2.491515 0.000000 14 H 1.087673 4.306828 2.463468 0.000000 15 S 5.013836 4.208404 5.699188 5.993238 0.000000 16 O 4.562552 4.783851 5.784456 5.467943 1.453961 17 O 6.347656 5.010247 6.850375 7.358072 1.427893 18 H 4.052773 5.576234 5.923566 4.774829 3.797329 19 H 4.934606 3.700556 5.556104 6.016081 2.521280 16 17 18 19 16 O 0.000000 17 O 2.598301 0.000000 18 H 2.491001 4.850224 0.000000 19 H 2.876433 2.809779 3.734202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114439 0.6908545 0.5919424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3159628508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372770882336E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16869 -1.10169 -1.08052 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90569 -0.84893 -0.77592 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59377 -0.56137 -0.54488 Alpha occ. eigenvalues -- -0.54016 -0.53154 -0.51862 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45782 -0.44363 -0.43624 -0.42759 Alpha occ. eigenvalues -- -0.40144 -0.38041 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03887 -0.01308 0.02284 0.03062 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13862 0.14009 0.15604 Alpha virt. eigenvalues -- 0.16547 0.17955 0.18548 0.18984 0.20312 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21086 0.21234 0.21967 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23442 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089264 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142375 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795517 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856664 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852376 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.069813 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.055086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221110 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839406 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858720 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845507 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801782 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638919 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633268 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852244 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821412 Mulliken charges: 1 1 C -0.089264 2 C -0.142375 3 C 0.204483 4 C -0.543437 5 H 0.143336 6 H 0.147624 7 C -0.069813 8 C -0.259799 9 H 0.176700 10 C -0.055086 11 C -0.221110 12 H 0.160594 13 H 0.141280 14 H 0.154493 15 S 1.198218 16 O -0.638919 17 O -0.633268 18 H 0.147756 19 H 0.178588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206115 2 C -0.142375 3 C 0.204483 4 C -0.188149 7 C 0.073523 8 C -0.099205 10 C 0.086195 11 C -0.066617 15 S 1.198218 16 O -0.638919 17 O -0.633268 APT charges: 1 1 C -0.089264 2 C -0.142375 3 C 0.204483 4 C -0.543437 5 H 0.143336 6 H 0.147624 7 C -0.069813 8 C -0.259799 9 H 0.176700 10 C -0.055086 11 C -0.221110 12 H 0.160594 13 H 0.141280 14 H 0.154493 15 S 1.198218 16 O -0.638919 17 O -0.633268 18 H 0.147756 19 H 0.178588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.206115 2 C -0.142375 3 C 0.204483 4 C -0.188149 7 C 0.073523 8 C -0.099205 10 C 0.086195 11 C -0.066617 15 S 1.198218 16 O -0.638919 17 O -0.633268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8243 Y= 0.5565 Z= -0.3767 Tot= 2.9031 N-N= 3.373159628508D+02 E-N=-6.031487523397D+02 KE=-3.430460111701D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.279 -14.937 106.597 18.811 -1.834 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001310 -0.000023352 -0.000055459 2 6 0.000006926 0.000020523 0.000042057 3 6 0.000053362 -0.000016823 0.000018421 4 6 -0.000041527 0.000009908 0.000009813 5 1 -0.000001005 -0.000000429 0.000000944 6 1 -0.000014389 -0.000002249 0.000019098 7 6 -0.000008845 -0.000001467 -0.000010737 8 6 -0.000013844 -0.000005709 -0.000007249 9 1 0.000000917 0.000004133 -0.000006747 10 6 0.000009478 -0.000010768 0.000004421 11 6 0.000001784 0.000013809 0.000000444 12 1 -0.000000433 0.000000374 -0.000000037 13 1 0.000000305 -0.000000097 0.000000419 14 1 -0.000000564 0.000000280 0.000002047 15 16 0.000014840 0.000024407 -0.000044595 16 8 0.000009657 -0.000009023 0.000010250 17 8 -0.000015752 0.000001465 0.000011384 18 1 0.000006781 0.000002032 0.000000438 19 1 -0.000006382 -0.000007013 0.000005089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055459 RMS 0.000016972 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 0.2692 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 -0.021476 1.772781 0.884629 2 6 0 -0.934340 0.819903 0.535107 3 6 0 -0.631870 -0.606354 0.667668 4 6 0 0.573762 -1.046702 1.138240 5 1 0 -2.378589 2.266192 -0.231101 6 1 0 0.821020 1.596613 1.543294 7 6 0 -2.181048 1.198692 -0.125956 8 6 0 -1.613722 -1.555171 0.141842 9 1 0 0.834867 -2.096970 1.158083 10 6 0 -2.765684 -1.140089 -0.433405 11 6 0 -3.058533 0.272749 -0.575701 12 1 0 -1.384203 -2.614227 0.253199 13 1 0 -3.505140 -1.848677 -0.806831 14 1 0 -3.995458 0.552013 -1.052545 15 16 0 1.942432 -0.165844 -0.591300 16 8 0 1.423914 1.184383 -0.548864 17 8 0 3.208787 -0.652598 -0.150452 18 1 0 -0.135740 2.814010 0.607857 19 1 0 1.201772 -0.463734 1.803881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365087 0.000000 3 C 2.465753 1.463991 0.000000 4 C 2.892769 2.474339 1.367075 0.000000 5 H 2.654108 2.182815 3.479990 4.644000 0.000000 6 H 1.083824 2.168181 2.780409 2.685576 3.719451 7 C 2.452470 1.461084 2.507585 3.772130 1.090704 8 C 3.763276 2.501438 1.463140 2.456916 3.914962 9 H 3.972792 3.467901 2.147966 1.082420 5.594043 10 C 4.213396 2.851912 2.459756 3.691976 3.434169 11 C 3.688682 2.458753 2.864870 4.227542 2.134218 12 H 4.636978 3.474924 2.183882 2.659710 5.004182 13 H 5.302067 3.940956 3.460230 4.589543 4.304966 14 H 4.586442 3.458735 3.951541 5.313493 2.495485 15 S 3.129468 3.242886 2.899324 2.374969 4.971495 16 O 2.119025 2.620916 2.985454 2.923494 3.966146 17 O 4.169947 4.450141 3.927099 2.959629 6.304333 18 H 1.083428 2.149307 3.456677 3.961035 2.456487 19 H 2.709864 2.796513 2.161843 1.085047 4.940914 6 7 8 9 10 6 H 0.000000 7 C 3.457911 0.000000 8 C 4.222058 2.824418 0.000000 9 H 3.713642 4.648213 2.705897 0.000000 10 C 4.925578 2.430272 1.352856 4.051225 0.000000 11 C 4.614508 1.352634 2.437958 4.876488 1.449869 12 H 4.925294 3.913703 1.089348 2.451660 2.133776 13 H 6.009058 3.391647 2.136256 4.770555 1.090110 14 H 5.570281 2.137486 3.396977 5.935994 2.181488 15 S 2.986689 4.368248 3.887667 2.831305 4.810451 16 O 2.215974 3.629711 4.148429 3.745387 4.792622 17 O 3.691769 5.698964 4.914943 3.071477 6.001001 18 H 1.809003 2.707586 4.635876 5.036125 4.861660 19 H 2.111375 4.234548 3.446826 1.794195 4.604738 11 12 13 14 15 11 C 0.000000 12 H 3.438762 0.000000 13 H 2.180213 2.491607 0.000000 14 H 1.087749 4.306820 2.462540 0.000000 15 S 5.020185 4.215952 5.705648 5.998884 0.000000 16 O 4.574289 4.791478 5.793235 5.479341 1.446988 17 O 6.349520 5.010636 6.851150 7.359756 1.426510 18 H 4.049881 5.581236 5.924091 4.771896 3.825742 19 H 4.935080 3.703579 5.557779 6.016819 2.524719 16 17 18 19 16 O 0.000000 17 O 2.592104 0.000000 18 H 2.534997 4.876296 0.000000 19 H 2.881153 2.807703 3.736712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975055 0.6881977 0.5905232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9629684347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.010138 2.081739 1.642762 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387155669398E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922032 0.000602502 0.001349437 2 6 -0.000476988 -0.000050471 0.000251205 3 6 -0.000333269 0.000056168 0.000153742 4 6 -0.000609589 -0.000316466 0.001389996 5 1 -0.000023610 0.000001898 -0.000010757 6 1 -0.000178741 0.000087545 -0.000053131 7 6 -0.000133901 0.000080067 0.000049264 8 6 0.000041782 -0.000059142 -0.000023528 9 1 -0.000087051 -0.000029127 0.000149592 10 6 -0.000068235 -0.000001790 -0.000119342 11 6 -0.000088273 -0.000115700 -0.000124871 12 1 -0.000000988 -0.000006861 -0.000016543 13 1 0.000001902 -0.000001365 -0.000015187 14 1 0.000000654 -0.000011810 -0.000022787 15 16 0.001751932 0.000043154 -0.001608927 16 8 0.001267895 0.000155864 -0.001495997 17 8 0.000145932 -0.000417238 -0.000104269 18 1 -0.000200282 0.000051586 0.000266687 19 1 -0.000087140 -0.000068815 -0.000014583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751932 RMS 0.000528067 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 = 0.000003296 at pt 18 Maximum DWI gradient std dev = 0.070362735 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 = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 0.26900 # 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 -0.036573 1.777814 0.899651 2 6 0 -0.936629 0.822463 0.538677 3 6 0 -0.632667 -0.607186 0.670860 4 6 0 0.563376 -1.050030 1.153196 5 1 0 -2.381783 2.266424 -0.231777 6 1 0 0.819616 1.599630 1.539004 7 6 0 -2.184116 1.198962 -0.126036 8 6 0 -1.614583 -1.555908 0.140772 9 1 0 0.825645 -2.099786 1.174535 10 6 0 -2.765525 -1.141199 -0.434497 11 6 0 -3.059162 0.272810 -0.576926 12 1 0 -1.384208 -2.614927 0.251368 13 1 0 -3.504904 -1.849189 -0.809061 14 1 0 -3.995616 0.550551 -1.055731 15 16 0 1.949323 -0.164176 -0.598059 16 8 0 1.435825 1.182918 -0.561353 17 8 0 3.210121 -0.656356 -0.151373 18 1 0 -0.157829 2.821151 0.635037 19 1 0 1.201345 -0.461508 1.803554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361286 0.000000 3 C 2.468987 1.467570 0.000000 4 C 2.901883 2.476667 1.363553 0.000000 5 H 2.649317 2.183368 3.483073 4.646609 0.000000 6 H 1.083319 2.165419 2.780798 2.689833 3.718768 7 C 2.449294 1.462812 2.510818 3.774005 1.090746 8 C 3.765596 2.504915 1.464659 2.454470 3.916326 9 H 3.981805 3.471234 2.146677 1.082234 5.597241 10 C 4.212810 2.854452 2.460908 3.689263 3.435148 11 C 3.685290 2.460048 2.866922 4.226820 2.133652 12 H 4.640319 3.478293 2.184447 2.656178 5.005614 13 H 5.301336 3.943369 3.461572 4.586939 4.304989 14 H 4.582981 3.460271 3.953593 5.312780 2.495511 15 S 3.155669 3.254895 2.910856 2.402598 4.980006 16 O 2.157867 2.639798 3.000247 2.947355 3.982052 17 O 4.191761 4.456300 3.930077 2.976935 6.310190 18 H 1.083178 2.147223 3.461249 3.971733 2.450522 19 H 2.713678 2.796324 2.160513 1.084586 4.941963 6 7 8 9 10 6 H 0.000000 7 C 3.457643 0.000000 8 C 4.223481 2.825750 0.000000 9 H 3.717332 4.651010 2.705399 0.000000 10 C 4.925452 2.430954 1.351882 4.050232 0.000000 11 C 4.613299 1.351579 2.438464 4.877352 1.451181 12 H 4.927203 3.915104 1.089415 2.449706 2.133149 13 H 6.009095 3.391494 2.135769 4.769812 1.090059 14 H 5.569531 2.136891 3.396779 5.936577 2.181988 15 S 2.992371 4.377929 3.896693 2.855053 4.817792 16 O 2.228196 3.646057 4.159223 3.763214 4.803015 17 O 3.696128 5.704441 4.916535 3.086624 6.001965 18 H 1.806839 2.704915 4.639512 5.047168 4.862529 19 H 2.112817 4.235779 3.448479 1.794650 4.605096 11 12 13 14 15 11 C 0.000000 12 H 3.439558 0.000000 13 H 2.180699 2.491629 0.000000 14 H 1.087815 4.306764 2.461788 0.000000 15 S 5.027557 4.223758 5.712475 6.005214 0.000000 16 O 4.586224 4.799659 5.802227 5.490433 1.442113 17 O 6.352036 5.010595 6.851785 7.361871 1.425266 18 H 4.047299 5.585888 5.924559 4.768955 3.856526 19 H 4.935365 3.705614 5.558794 6.017324 2.532908 16 17 18 19 16 O 0.000000 17 O 2.588270 0.000000 18 H 2.579707 4.904547 0.000000 19 H 2.889966 2.809785 3.740138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829979 0.6852936 0.5889730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5802654782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000381 0.000086 0.000335 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422837487565E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747152 0.000802477 0.002076595 2 6 -0.000534215 0.000116222 0.000420789 3 6 -0.000357138 0.000023536 0.000340739 4 6 -0.001164998 -0.000419045 0.002063244 5 1 -0.000038580 0.000001802 -0.000009091 6 1 -0.000125037 0.000085577 -0.000059662 7 6 -0.000332552 0.000066351 0.000063324 8 6 -0.000023898 -0.000081086 -0.000082812 9 1 -0.000125621 -0.000039083 0.000225313 10 6 -0.000043883 -0.000073988 -0.000188334 11 6 -0.000119067 -0.000100147 -0.000188031 12 1 0.000000363 -0.000007887 -0.000022852 13 1 0.000004333 -0.000005075 -0.000028481 14 1 0.000001024 -0.000018380 -0.000038936 15 16 0.002650447 0.000344993 -0.002455884 16 8 0.002052493 -0.000002249 -0.002295965 17 8 0.000253574 -0.000716259 -0.000186328 18 1 -0.000284711 0.000050242 0.000366682 19 1 -0.000065383 -0.000028001 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650447 RMS 0.000820229 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 = 0.000002060 at pt 14 Maximum DWI gradient std dev = 0.039011630 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.53802 # 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 -0.051257 1.782633 0.914621 2 6 0 -0.939310 0.824778 0.542291 3 6 0 -0.633865 -0.607719 0.674016 4 6 0 0.553251 -1.052783 1.168076 5 1 0 -2.385292 2.266540 -0.232134 6 1 0 0.817378 1.603109 1.535895 7 6 0 -2.187346 1.199151 -0.125807 8 6 0 -1.615400 -1.556498 0.139809 9 1 0 0.815771 -2.102249 1.192252 10 6 0 -2.765411 -1.142258 -0.435801 11 6 0 -3.059903 0.272668 -0.578261 12 1 0 -1.384064 -2.615459 0.249515 13 1 0 -3.504418 -1.849837 -0.811732 14 1 0 -3.995710 0.549021 -1.059270 15 16 0 1.956473 -0.162665 -0.604858 16 8 0 1.447500 1.181922 -0.573893 17 8 0 3.211667 -0.660541 -0.152409 18 1 0 -0.180778 2.828031 0.663259 19 1 0 1.199961 -0.459245 1.804422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358217 0.000000 3 C 2.472066 1.470611 0.000000 4 C 2.910199 2.478828 1.360670 0.000000 5 H 2.645171 2.183867 3.485681 4.649036 0.000000 6 H 1.082930 2.163100 2.781493 2.694220 3.717951 7 C 2.446593 1.464275 2.513524 3.775741 1.090782 8 C 3.767847 2.507900 1.465936 2.452369 3.917485 9 H 3.990129 3.474227 2.145608 1.082072 5.600179 10 C 4.212512 2.856666 2.461892 3.686997 3.435967 11 C 3.682478 2.461174 2.868613 4.226275 2.133173 12 H 4.643485 3.481200 2.184953 2.653093 5.006831 13 H 5.300892 3.945469 3.462713 4.584716 4.304990 14 H 4.580038 3.461592 3.955291 5.312240 2.495490 15 S 3.181821 3.267500 2.922917 2.429946 4.989077 16 O 2.196088 2.659000 3.015323 2.971203 3.997936 17 O 4.213589 4.463115 3.933686 2.994112 6.316654 18 H 1.082965 2.145466 3.465513 3.981753 2.444767 19 H 2.717225 2.796099 2.159347 1.084185 4.942823 6 7 8 9 10 6 H 0.000000 7 C 3.457282 0.000000 8 C 4.224995 2.826884 0.000000 9 H 3.721260 4.653519 2.704825 0.000000 10 C 4.925546 2.431554 1.351091 4.049322 0.000000 11 C 4.612270 1.350719 2.438864 4.878094 1.452252 12 H 4.929243 3.916297 1.089473 2.447737 2.132627 13 H 6.009336 3.391387 2.135384 4.769036 1.090011 14 H 5.568824 2.136400 3.396597 5.937082 2.182378 15 S 2.999721 4.388083 3.905839 2.879720 4.825388 16 O 2.241798 3.662401 4.170093 3.782080 4.813471 17 O 3.702311 5.710386 4.918202 3.102733 6.003151 18 H 1.805059 2.702256 4.642869 5.057727 4.863276 19 H 2.114659 4.236733 3.449805 1.794942 4.605353 11 12 13 14 15 11 C 0.000000 12 H 3.440192 0.000000 13 H 2.181085 2.491650 0.000000 14 H 1.087877 4.306686 2.461131 0.000000 15 S 5.035301 4.231470 5.719325 6.011778 0.000000 16 O 4.598200 4.807896 5.811164 5.501335 1.438029 17 O 6.354905 5.010389 6.852367 7.364219 1.424115 18 H 4.044826 5.590229 5.924916 4.765994 3.888473 19 H 4.935515 3.707314 5.559603 6.017668 2.542617 16 17 18 19 16 O 0.000000 17 O 2.585461 0.000000 18 H 2.625168 4.933977 0.000000 19 H 2.900187 2.813658 3.743644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685739 0.6822946 0.5873756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1905122300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470471599562E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002113076 0.000854831 0.002416078 2 6 -0.000626169 0.000190508 0.000555817 3 6 -0.000397806 0.000032559 0.000458232 4 6 -0.001457966 -0.000392517 0.002445373 5 1 -0.000051304 0.000000137 -0.000003736 6 1 -0.000128429 0.000088537 -0.000041995 7 6 -0.000470950 0.000047385 0.000109992 8 6 -0.000060238 -0.000076184 -0.000105381 9 1 -0.000152150 -0.000034834 0.000272963 10 6 -0.000031107 -0.000112917 -0.000254511 11 6 -0.000153954 -0.000113562 -0.000238360 12 1 0.000002865 -0.000006281 -0.000026972 13 1 0.000009119 -0.000008861 -0.000040814 14 1 0.000001301 -0.000022767 -0.000050431 15 16 0.003261082 0.000473972 -0.002997542 16 8 0.002433782 0.000012828 -0.002715501 17 8 0.000336057 -0.000964737 -0.000232543 18 1 -0.000328810 0.000044402 0.000426716 19 1 -0.000072247 -0.000012497 0.000022614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261082 RMS 0.000986746 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 = 0.000001375 at pt 14 Maximum DWI gradient std dev = 0.021720506 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 0.80707 # 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 -0.065403 1.787069 0.929309 2 6 0 -0.942478 0.826873 0.546089 3 6 0 -0.635492 -0.607964 0.677297 4 6 0 0.543272 -1.054892 1.183011 5 1 0 -2.389239 2.266524 -0.232024 6 1 0 0.814002 1.606756 1.534372 7 6 0 -2.190827 1.199241 -0.125223 8 6 0 -1.616188 -1.556940 0.138945 9 1 0 0.805391 -2.104208 1.210983 10 6 0 -2.765304 -1.143298 -0.437373 11 6 0 -3.060788 0.272323 -0.579716 12 1 0 -1.383749 -2.615814 0.247631 13 1 0 -3.503602 -1.850657 -0.814975 14 1 0 -3.995797 0.547388 -1.063133 15 16 0 1.963973 -0.161195 -0.611845 16 8 0 1.458974 1.181400 -0.586349 17 8 0 3.213337 -0.665265 -0.153497 18 1 0 -0.203756 2.834357 0.691679 19 1 0 1.197514 -0.456878 1.806654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355763 0.000000 3 C 2.474812 1.473164 0.000000 4 C 2.917464 2.480758 1.358299 0.000000 5 H 2.641739 2.184301 3.487860 4.651209 0.000000 6 H 1.082575 2.161051 2.782192 2.698355 3.717015 7 C 2.444382 1.465501 2.515768 3.777286 1.090810 8 C 3.769882 2.510422 1.467018 2.450590 3.918431 9 H 3.997457 3.476833 2.144694 1.081921 5.602787 10 C 4.212403 2.858578 2.462757 3.685123 3.436638 11 C 3.680210 2.462154 2.870026 4.225868 2.132769 12 H 4.646300 3.483661 2.185398 2.650439 5.007824 13 H 5.300641 3.947280 3.463700 4.582835 4.304976 14 H 4.577623 3.462725 3.956713 5.311837 2.495435 15 S 3.207687 3.280937 2.935763 2.457355 4.998854 16 O 2.233333 2.678633 3.030744 2.995021 4.013948 17 O 4.235156 4.470648 3.937891 3.011198 6.323797 18 H 1.082783 2.144037 3.469319 3.990703 2.439672 19 H 2.720293 2.795819 2.158283 1.083782 4.943473 6 7 8 9 10 6 H 0.000000 7 C 3.456778 0.000000 8 C 4.226347 2.827814 0.000000 9 H 3.725038 4.655700 2.704221 0.000000 10 C 4.925648 2.432067 1.350449 4.048492 0.000000 11 C 4.611299 1.350028 2.439170 4.878714 1.453120 12 H 4.931116 3.917275 1.089520 2.445838 2.132189 13 H 6.009562 3.391315 2.135080 4.768251 1.089965 14 H 5.568075 2.136002 3.396429 5.937506 2.182684 15 S 3.009041 4.398858 3.915270 2.905222 4.833325 16 O 2.257072 3.678858 4.181050 3.801683 4.823996 17 O 3.710497 5.716832 4.919849 3.119386 6.004436 18 H 1.803598 2.699886 4.645855 5.067294 4.863952 19 H 2.116554 4.237420 3.450841 1.795071 4.605514 11 12 13 14 15 11 C 0.000000 12 H 3.440684 0.000000 13 H 2.181393 2.491661 0.000000 14 H 1.087931 4.306593 2.460581 0.000000 15 S 5.043530 4.239233 5.726249 6.018689 0.000000 16 O 4.610284 4.816164 5.820035 5.512152 1.434656 17 O 6.358096 5.009865 6.852735 7.366789 1.423053 18 H 4.042660 5.594098 5.925230 4.763315 3.920657 19 H 4.935548 3.708703 5.560221 6.017866 2.554216 16 17 18 19 16 O 0.000000 17 O 2.583665 0.000000 18 H 2.670260 4.963688 0.000000 19 H 2.911834 2.819425 3.746858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542633 0.6791888 0.5857323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7951574414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000442 0.000091 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524028751539E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002240628 0.000823242 0.002519342 2 6 -0.000702583 0.000220413 0.000641916 3 6 -0.000442509 0.000055911 0.000536503 4 6 -0.001586743 -0.000301555 0.002596498 5 1 -0.000061435 -0.000001809 0.000004224 6 1 -0.000127367 0.000085288 -0.000015365 7 6 -0.000570594 0.000024730 0.000166762 8 6 -0.000079143 -0.000058021 -0.000106941 9 1 -0.000165682 -0.000025835 0.000297833 10 6 -0.000017027 -0.000135136 -0.000313914 11 6 -0.000182278 -0.000132339 -0.000270963 12 1 0.000005671 -0.000003682 -0.000028355 13 1 0.000014935 -0.000012115 -0.000051961 14 1 0.000001263 -0.000025603 -0.000057775 15 16 0.003613263 0.000544636 -0.003271648 16 8 0.002580266 0.000056952 -0.002873853 17 8 0.000381036 -0.001150295 -0.000262874 18 1 -0.000341067 0.000033812 0.000444813 19 1 -0.000079380 0.000001407 0.000045757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613263 RMS 0.001063283 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015047169 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 1.07613 # 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 -0.079070 1.791110 0.943692 2 6 0 -0.946118 0.828796 0.550098 3 6 0 -0.637525 -0.607942 0.680757 4 6 0 0.533428 -1.056326 1.197918 5 1 0 -2.393684 2.266387 -0.231361 6 1 0 0.809617 1.610401 1.534351 7 6 0 -2.194596 1.199237 -0.124283 8 6 0 -1.616950 -1.557247 0.138184 9 1 0 0.794716 -2.105574 1.230408 10 6 0 -2.765162 -1.144339 -0.439234 11 6 0 -3.061815 0.271795 -0.581282 12 1 0 -1.383266 -2.616001 0.245764 13 1 0 -3.502412 -1.851649 -0.818842 14 1 0 -3.995907 0.545638 -1.067263 15 16 0 1.971799 -0.159730 -0.618985 16 8 0 1.470309 1.181247 -0.598691 17 8 0 3.215085 -0.670517 -0.154652 18 1 0 -0.226375 2.840036 0.719798 19 1 0 1.194137 -0.454251 1.810056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353786 0.000000 3 C 2.477187 1.475302 0.000000 4 C 2.923641 2.482421 1.356332 0.000000 5 H 2.638953 2.184672 3.489673 4.653090 0.000000 6 H 1.082266 2.159229 2.782784 2.702018 3.716073 7 C 2.442607 1.466530 2.517628 3.778610 1.090831 8 C 3.771659 2.512546 1.467937 2.449099 3.919191 9 H 4.003730 3.479059 2.143906 1.081779 5.605061 10 C 4.212415 2.860238 2.463523 3.683573 3.437188 11 C 3.678400 2.463015 2.871212 4.225545 2.132426 12 H 4.648726 3.485734 2.185784 2.648187 5.008623 13 H 5.300518 3.948851 3.464561 4.581252 4.304954 14 H 4.575670 3.463704 3.957910 5.311517 2.495362 15 S 3.233233 3.295175 2.949371 2.484740 5.009365 16 O 2.269682 2.698715 3.046497 3.018656 4.030249 17 O 4.256457 4.478865 3.942642 3.028131 6.331633 18 H 1.082623 2.142875 3.472624 3.998442 2.435365 19 H 2.722735 2.795424 2.157295 1.083395 4.943856 6 7 8 9 10 6 H 0.000000 7 C 3.456215 0.000000 8 C 4.227470 2.828562 0.000000 9 H 3.728414 4.657568 2.703655 0.000000 10 C 4.925716 2.432507 1.349924 4.047766 0.000000 11 C 4.610396 1.349468 2.439397 4.879235 1.453828 12 H 4.932714 3.918064 1.089560 2.444108 2.131818 13 H 6.009734 3.391268 2.134839 4.767517 1.089920 14 H 5.567332 2.135679 3.396272 5.937869 2.182928 15 S 3.020080 4.410257 3.924981 2.931226 4.841546 16 O 2.273886 3.695527 4.192076 3.821677 4.834563 17 O 3.720429 5.723771 4.921443 3.136234 6.005735 18 H 1.802437 2.697885 4.648448 5.075667 4.864570 19 H 2.118172 4.237829 3.451662 1.795103 4.605603 11 12 13 14 15 11 C 0.000000 12 H 3.441060 0.000000 13 H 2.181645 2.491666 0.000000 14 H 1.087978 4.306494 2.460129 0.000000 15 S 5.052217 4.247060 5.733194 6.025945 0.000000 16 O 4.622505 4.824426 5.828798 5.522959 1.431825 17 O 6.361559 5.008999 6.852809 7.369552 1.422065 18 H 4.040840 5.597449 5.925516 4.761011 3.952581 19 H 4.935460 3.709876 5.560702 6.017915 2.567438 16 17 18 19 16 O 0.000000 17 O 2.582720 0.000000 18 H 2.714541 4.993225 0.000000 19 H 2.924583 2.826849 3.749512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401479 0.6759895 0.5840504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3971290220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000461 0.000091 0.000451 Rot= 1.000000 -0.000055 0.000054 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579541968500E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002221788 0.000747211 0.002476501 2 6 -0.000761839 0.000226112 0.000694028 3 6 -0.000483675 0.000083792 0.000588580 4 6 -0.001607537 -0.000183732 0.002594239 5 1 -0.000069538 -0.000003626 0.000013338 6 1 -0.000126508 0.000078672 0.000010965 7 6 -0.000640847 0.000003512 0.000223194 8 6 -0.000087060 -0.000036276 -0.000096119 9 1 -0.000168468 -0.000014317 0.000304182 10 6 0.000000428 -0.000146996 -0.000364912 11 6 -0.000203545 -0.000150650 -0.000288789 12 1 0.000008268 -0.000000920 -0.000027667 13 1 0.000021117 -0.000014640 -0.000061630 14 1 0.000000845 -0.000027415 -0.000061440 15 16 0.003774590 0.000578256 -0.003355952 16 8 0.002587104 0.000104113 -0.002864039 17 8 0.000395398 -0.001278607 -0.000282976 18 1 -0.000331562 0.000022137 0.000434087 19 1 -0.000085385 0.000013374 0.000064408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774590 RMS 0.001080515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011734783 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 1.34520 # 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 -0.092308 1.794763 0.957743 2 6 0 -0.950229 0.830588 0.554340 3 6 0 -0.639951 -0.607675 0.684444 4 6 0 0.523722 -1.057078 1.212721 5 1 0 -2.398683 2.266142 -0.230077 6 1 0 0.804316 1.613927 1.535747 7 6 0 -2.198685 1.199148 -0.122984 8 6 0 -1.617692 -1.557432 0.137530 9 1 0 0.783950 -2.106286 1.250208 10 6 0 -2.764948 -1.145395 -0.441403 11 6 0 -3.062979 0.271098 -0.582944 12 1 0 -1.382621 -2.616030 0.243957 13 1 0 -3.500804 -1.852810 -0.823388 14 1 0 -3.996067 0.543754 -1.071606 15 16 0 1.979926 -0.158251 -0.626247 16 8 0 1.481574 1.181387 -0.610892 17 8 0 3.216872 -0.676287 -0.155887 18 1 0 -0.248335 2.845039 0.747193 19 1 0 1.189942 -0.451257 1.814454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352181 0.000000 3 C 2.479175 1.477091 0.000000 4 C 2.928737 2.483803 1.354686 0.000000 5 H 2.636756 2.184982 3.491176 4.654665 0.000000 6 H 1.082001 2.157593 2.783189 2.705060 3.715202 7 C 2.441219 1.467395 2.519167 3.779705 1.090845 8 C 3.773163 2.514334 1.468718 2.447866 3.919796 9 H 4.008933 3.480924 2.143225 1.081647 5.607006 10 C 4.212498 2.861681 2.464201 3.682293 3.437644 11 C 3.676976 2.463769 2.872208 4.225268 2.132136 12 H 4.650752 3.487474 2.186110 2.646315 5.009261 13 H 5.300477 3.950214 3.465314 4.579928 4.304933 14 H 4.574124 3.464550 3.958916 5.311244 2.495281 15 S 3.258441 3.310195 2.963722 2.512016 5.020642 16 O 2.305200 2.719281 3.062598 3.042001 4.046987 17 O 4.277491 4.487742 3.947905 3.044856 6.340178 18 H 1.082477 2.141930 3.475419 4.004910 2.431908 19 H 2.724468 2.794879 2.156363 1.083028 4.943946 6 7 8 9 10 6 H 0.000000 7 C 3.455640 0.000000 8 C 4.228316 2.829162 0.000000 9 H 3.731211 4.659148 2.703179 0.000000 10 C 4.925711 2.432885 1.349494 4.047164 0.000000 11 C 4.609557 1.349015 2.439562 4.879678 1.454411 12 H 4.933960 3.918698 1.089594 2.442624 2.131505 13 H 6.009813 3.391243 2.134648 4.766882 1.089877 14 H 5.566619 2.135417 3.396125 5.938189 2.183125 15 S 3.032638 4.422284 3.934961 2.957411 4.849995 16 O 2.292123 3.712503 4.203179 3.841765 4.845161 17 O 3.731908 5.731195 4.922959 3.152953 6.006975 18 H 1.801535 2.696300 4.650654 5.082741 4.865148 19 H 2.119286 4.237960 3.452320 1.795083 4.605636 11 12 13 14 15 11 C 0.000000 12 H 3.441348 0.000000 13 H 2.181855 2.491672 0.000000 14 H 1.088019 4.306396 2.459760 0.000000 15 S 5.061334 4.254957 5.740105 6.033544 0.000000 16 O 4.634907 4.832676 5.837431 5.533840 1.429412 17 O 6.365253 5.007776 6.852514 7.372485 1.421139 18 H 4.039388 5.600279 5.925797 4.759143 3.983871 19 H 4.935246 3.710901 5.561085 6.017814 2.582044 16 17 18 19 16 O 0.000000 17 O 2.582488 0.000000 18 H 2.757665 5.022246 0.000000 19 H 2.938176 2.835724 3.751434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262798 0.6727086 0.5823341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9984832580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634496212916E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002121343 0.000653999 0.002346852 2 6 -0.000803243 0.000219696 0.000721844 3 6 -0.000516796 0.000109590 0.000622427 4 6 -0.001560680 -0.000063301 0.002493036 5 1 -0.000075885 -0.000005168 0.000022473 6 1 -0.000124342 0.000069990 0.000033986 7 6 -0.000688717 -0.000014268 0.000273183 8 6 -0.000088506 -0.000016013 -0.000078650 9 1 -0.000163127 -0.000002470 0.000296564 10 6 0.000021091 -0.000152577 -0.000406228 11 6 -0.000217651 -0.000165239 -0.000294514 12 1 0.000010405 0.000001571 -0.000025550 13 1 0.000027208 -0.000016355 -0.000069625 14 1 0.000000114 -0.000028491 -0.000062164 15 16 0.003796657 0.000586715 -0.003309873 16 8 0.002516166 0.000142966 -0.002750025 17 8 0.000386590 -0.001356465 -0.000296088 18 1 -0.000308827 0.000012264 0.000404678 19 1 -0.000089113 0.000023555 0.000077676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796657 RMS 0.001059775 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= -0.0000086237 Current lowest Hessian eigenvalue = 0.0000446297 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009876488 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 1.61428 # 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 -0.105166 1.798058 0.971434 2 6 0 -0.954805 0.832280 0.558836 3 6 0 -0.642760 -0.607185 0.688396 4 6 0 0.514165 -1.057160 1.227346 5 1 0 -2.404284 2.265798 -0.228124 6 1 0 0.798186 1.617268 1.538451 7 6 0 -2.203120 1.198985 -0.121328 8 6 0 -1.618417 -1.557514 0.136991 9 1 0 0.773276 -2.106316 1.270077 10 6 0 -2.764627 -1.146478 -0.443894 11 6 0 -3.064276 0.270245 -0.584690 12 1 0 -1.381824 -2.615918 0.242248 13 1 0 -3.498742 -1.854135 -0.828652 14 1 0 -3.996301 0.541724 -1.076108 15 16 0 1.988326 -0.156750 -0.633600 16 8 0 1.492836 1.181768 -0.622921 17 8 0 3.218665 -0.682553 -0.157214 18 1 0 -0.269433 2.849395 0.773527 19 1 0 1.185033 -0.447837 1.819693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350870 0.000000 3 C 2.480788 1.478587 0.000000 4 C 2.932803 2.484908 1.353301 0.000000 5 H 2.635083 2.185238 3.492421 4.655942 0.000000 6 H 1.081775 2.156115 2.783363 2.707401 3.714457 7 C 2.440170 1.468123 2.520442 3.780576 1.090854 8 C 3.774399 2.515840 1.469380 2.446862 3.920282 9 H 4.013101 3.482453 2.142640 1.081523 5.608643 10 C 4.212621 2.862936 2.464799 3.681236 3.438027 11 C 3.675876 2.464427 2.873041 4.225011 2.131891 12 H 4.652392 3.488932 2.186383 2.644791 5.009773 13 H 5.300488 3.951400 3.465970 4.578834 4.304918 14 H 4.572936 3.465279 3.959760 5.310993 2.495201 15 S 3.283308 3.325974 2.978788 2.539096 5.032710 16 O 2.339956 2.740373 3.079071 3.064978 4.064299 17 O 4.298271 4.497255 3.953649 3.061316 6.349438 18 H 1.082341 2.141163 3.477725 4.010132 2.429296 19 H 2.725472 2.794167 2.155471 1.082688 4.943740 6 7 8 9 10 6 H 0.000000 7 C 3.455093 0.000000 8 C 4.228865 2.829645 0.000000 9 H 3.733326 4.660467 2.702825 0.000000 10 C 4.925608 2.433215 1.349139 4.046695 0.000000 11 C 4.608775 1.348648 2.439679 4.880062 1.454894 12 H 4.934820 3.919209 1.089621 2.441430 2.131241 13 H 6.009775 3.391236 2.134496 4.766381 1.089836 14 H 5.565952 2.135204 3.395989 5.938482 2.183287 15 S 3.046535 4.434936 3.945192 2.983478 4.858612 16 O 2.311651 3.729877 4.214384 3.861698 4.855798 17 O 3.744754 5.739097 4.924376 3.169257 6.008094 18 H 1.800848 2.695138 4.652503 5.088505 4.865708 19 H 2.119766 4.237826 3.452854 1.795042 4.605621 11 12 13 14 15 11 C 0.000000 12 H 3.441570 0.000000 13 H 2.182033 2.491682 0.000000 14 H 1.088055 4.306304 2.459459 0.000000 15 S 5.070848 4.262925 5.746918 6.041476 0.000000 16 O 4.647538 4.840931 5.845929 5.544877 1.427324 17 O 6.369137 5.006193 6.851787 7.375565 1.420264 18 H 4.038306 5.602617 5.926095 4.757736 4.014273 19 H 4.934909 3.711828 5.561398 6.017568 2.597818 16 17 18 19 16 O 0.000000 17 O 2.582841 0.000000 18 H 2.799400 5.050521 0.000000 19 H 2.952410 2.845859 3.752556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126904 0.6693580 0.5805857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6006609604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687365853696E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001979993 0.000560829 0.002170077 2 6 -0.000827752 0.000207702 0.000731807 3 6 -0.000540166 0.000130454 0.000641948 4 6 -0.001473396 0.000045198 0.002332421 5 1 -0.000080617 -0.000006446 0.000030832 6 1 -0.000120689 0.000060724 0.000052254 7 6 -0.000718765 -0.000028271 0.000314079 8 6 -0.000086276 0.000000725 -0.000058287 9 1 -0.000152298 0.000008191 0.000279326 10 6 0.000043358 -0.000154120 -0.000437122 11 6 -0.000225232 -0.000175209 -0.000290826 12 1 0.000012006 0.000003625 -0.000022572 13 1 0.000032860 -0.000017262 -0.000075779 14 1 -0.000000776 -0.000029009 -0.000060732 15 16 0.003719777 0.000575621 -0.003178848 16 8 0.002405884 0.000171699 -0.002575727 17 8 0.000362108 -0.001391710 -0.000303824 18 1 -0.000279639 0.000005466 0.000365038 19 1 -0.000090394 0.000031794 0.000085936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719777 RMS 0.001015730 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008536773 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 1.88336 # 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 -0.117694 1.801044 0.984740 2 6 0 -0.959840 0.833902 0.563594 3 6 0 -0.645939 -0.606492 0.692634 4 6 0 0.504774 -1.056609 1.241724 5 1 0 -2.410519 2.265364 -0.225476 6 1 0 0.791311 1.620405 1.542330 7 6 0 -2.207917 1.198756 -0.119317 8 6 0 -1.619126 -1.557507 0.136574 9 1 0 0.762851 -2.105670 1.289737 10 6 0 -2.764173 -1.147594 -0.446709 11 6 0 -3.065700 0.269245 -0.586503 12 1 0 -1.380884 -2.615680 0.240668 13 1 0 -3.496197 -1.855614 -0.834656 14 1 0 -3.996625 0.539535 -1.080723 15 16 0 1.996962 -0.155233 -0.641014 16 8 0 1.504167 1.182355 -0.634752 17 8 0 3.220437 -0.689286 -0.158638 18 1 0 -0.289567 2.853175 0.798558 19 1 0 1.179508 -0.443970 1.825633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349792 0.000000 3 C 2.482055 1.479838 0.000000 4 C 2.935930 2.485756 1.352126 0.000000 5 H 2.633869 2.185449 3.493455 4.656943 0.000000 6 H 1.081585 2.154772 2.783297 2.709035 3.713870 7 C 2.439411 1.468735 2.521499 3.781242 1.090858 8 C 3.775387 2.517110 1.469940 2.446059 3.920680 9 H 4.016316 3.483681 2.142138 1.081406 5.609999 10 C 4.212762 2.864028 2.465321 3.680366 3.438357 11 C 3.675045 2.464996 2.873734 4.224758 2.131688 12 H 4.653681 3.490155 2.186608 2.643582 5.010193 13 H 5.300532 3.952431 3.466539 4.577940 4.304911 14 H 4.572052 3.465905 3.960464 5.310747 2.495129 15 S 3.307849 3.342476 2.994525 2.565892 5.045578 16 O 2.374019 2.762025 3.095946 3.087540 4.082302 17 O 4.318816 4.507376 3.959846 3.077460 6.359410 18 H 1.082212 2.140546 3.479585 4.014197 2.427469 19 H 2.725789 2.793297 2.154613 1.082378 4.943262 6 7 8 9 10 6 H 0.000000 7 C 3.454595 0.000000 8 C 4.229123 2.830043 0.000000 9 H 3.734736 4.661558 2.702606 0.000000 10 C 4.925400 2.433509 1.348844 4.046363 0.000000 11 C 4.608047 1.348349 2.439762 4.880399 1.455298 12 H 4.935299 3.919630 1.089645 2.440544 2.131021 13 H 6.009617 3.391246 2.134374 4.766032 1.089796 14 H 5.565341 2.135030 3.395866 5.938755 2.183419 15 S 3.061614 4.448198 3.955643 3.009159 4.867334 16 O 2.332325 3.747734 4.225724 3.881277 4.866492 17 O 3.758806 5.747458 4.925680 3.184912 6.009042 18 H 1.800337 2.694376 4.654037 5.093033 4.866263 19 H 2.119576 4.237455 3.453293 1.795002 4.605566 11 12 13 14 15 11 C 0.000000 12 H 3.441745 0.000000 13 H 2.182185 2.491700 0.000000 14 H 1.088087 4.306224 2.459211 0.000000 15 S 5.080718 4.270950 5.753572 6.049722 0.000000 16 O 4.660448 4.849222 5.854302 5.556152 1.425492 17 O 6.373175 5.004257 6.850583 7.378769 1.419433 18 H 4.037574 5.604515 5.926429 4.756775 4.043650 19 H 4.934457 3.712687 5.561662 6.017187 2.614565 16 17 18 19 16 O 0.000000 17 O 2.583661 0.000000 18 H 2.839630 5.077931 0.000000 19 H 2.967126 2.857080 3.752896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993963 0.6659499 0.5788060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2046222822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000064 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737296289202E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001823281 0.000477536 0.001972753 2 6 -0.000836972 0.000193644 0.000728230 3 6 -0.000553193 0.000145667 0.000648994 4 6 -0.001364269 0.000134374 0.002140663 5 1 -0.000083838 -0.000007543 0.000037922 6 1 -0.000115808 0.000052079 0.000065348 7 6 -0.000734303 -0.000039011 0.000345109 8 6 -0.000082038 0.000013619 -0.000037727 9 1 -0.000138313 0.000016823 0.000256268 10 6 0.000065264 -0.000152857 -0.000457141 11 6 -0.000227290 -0.000180751 -0.000280191 12 1 0.000013094 0.000005221 -0.000019203 13 1 0.000037813 -0.000017436 -0.000079958 14 1 -0.000001682 -0.000029081 -0.000057860 15 16 0.003575298 0.000548839 -0.002996724 16 8 0.002279639 0.000191589 -0.002371018 17 8 0.000328223 -0.001392386 -0.000307047 18 1 -0.000248823 0.000001749 0.000321566 19 1 -0.000089522 0.000037925 0.000090017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575298 RMS 0.000958437 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 = 0.007511708 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 2.15243 # 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 -0.129944 1.803784 0.997639 2 6 0 -0.965315 0.835476 0.568618 3 6 0 -0.649467 -0.605614 0.697164 4 6 0 0.495568 -1.055474 1.255789 5 1 0 -2.417408 2.264844 -0.222125 6 1 0 0.783775 1.623367 1.547233 7 6 0 -2.213083 1.198467 -0.116956 8 6 0 -1.619819 -1.557425 0.136283 9 1 0 0.752796 -2.104382 1.308951 10 6 0 -2.763568 -1.148748 -0.449839 11 6 0 -3.067244 0.268107 -0.588367 12 1 0 -1.379811 -2.615330 0.239240 13 1 0 -3.493160 -1.857236 -0.841389 14 1 0 -3.997052 0.537183 -1.085410 15 16 0 2.005796 -0.153713 -0.648463 16 8 0 1.515635 1.183122 -0.646356 17 8 0 3.222163 -0.696448 -0.160165 18 1 0 -0.308729 2.856474 0.822144 19 1 0 1.173458 -0.439677 1.832152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348898 0.000000 3 C 2.483020 1.480886 0.000000 4 C 2.938241 2.486378 1.351126 0.000000 5 H 2.633038 2.185621 3.494315 4.657700 0.000000 6 H 1.081428 2.153550 2.783012 2.710016 3.713448 7 C 2.438893 1.469251 2.522379 3.781728 1.090857 8 C 3.776160 2.518186 1.470413 2.445426 3.921013 9 H 4.018695 3.484647 2.141712 1.081296 5.611107 10 C 4.212910 2.864980 2.465772 3.679651 3.438646 11 C 3.674432 2.465487 2.874304 4.224501 2.131520 12 H 4.654665 3.491183 2.186792 2.642645 5.010545 13 H 5.300596 3.953329 3.467029 4.577218 4.304913 14 H 4.571421 3.466441 3.961045 5.310499 2.495065 15 S 3.332091 3.359655 3.010871 2.592323 5.059240 16 O 2.407461 2.784265 3.113244 3.109663 4.101088 17 O 4.339159 4.518063 3.966458 3.093243 6.370075 18 H 1.082090 2.140051 3.481060 4.017248 2.426324 19 H 2.725507 2.792290 2.153785 1.082098 4.942550 6 7 8 9 10 6 H 0.000000 7 C 3.454161 0.000000 8 C 4.229123 2.830377 0.000000 9 H 3.735485 4.662452 2.702520 0.000000 10 C 4.925095 2.433775 1.348598 4.046158 0.000000 11 C 4.607371 1.348106 2.439821 4.880700 1.455640 12 H 4.935434 3.919983 1.089664 2.439952 2.130839 13 H 6.009350 3.391271 2.134277 4.765835 1.089758 14 H 5.564792 2.134887 3.395755 5.939014 2.183528 15 S 3.077731 4.462043 3.966273 3.034236 4.876103 16 O 2.353990 3.766144 4.237239 3.900363 4.877275 17 O 3.773922 5.756255 4.926861 3.199743 6.009781 18 H 1.799966 2.693967 4.655305 5.096461 4.866824 19 H 2.118768 4.236886 3.453654 1.794976 4.605479 11 12 13 14 15 11 C 0.000000 12 H 3.441886 0.000000 13 H 2.182317 2.491728 0.000000 14 H 1.088115 4.306157 2.459003 0.000000 15 S 5.090902 4.279009 5.760011 6.058254 0.000000 16 O 4.673692 4.857585 5.862580 5.567739 1.423864 17 O 6.377333 5.001980 6.848873 7.382073 1.418642 18 H 4.037151 5.606036 5.926804 4.756216 4.071970 19 H 4.933906 3.713492 5.561890 6.016693 2.632112 16 17 18 19 16 O 0.000000 17 O 2.584842 0.000000 18 H 2.878351 5.104449 0.000000 19 H 2.982208 2.869226 3.752547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864034 0.6624965 0.5769952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8109737169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783880442640E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001666784 0.000408537 0.001772497 2 6 -0.000832857 0.000179394 0.000714076 3 6 -0.000555987 0.000155614 0.000644606 4 6 -0.001246037 0.000201894 0.001937549 5 1 -0.000085658 -0.000008548 0.000043495 6 1 -0.000110138 0.000044788 0.000073575 7 6 -0.000737949 -0.000047253 0.000366444 8 6 -0.000076623 0.000023181 -0.000018927 9 1 -0.000123026 0.000023142 0.000230459 10 6 0.000085018 -0.000149566 -0.000466328 11 6 -0.000225047 -0.000182483 -0.000264647 12 1 0.000013755 0.000006413 -0.000015814 13 1 0.000041869 -0.000016995 -0.000082079 14 1 -0.000002506 -0.000028796 -0.000054112 15 16 0.003387619 0.000509953 -0.002788072 16 8 0.002150992 0.000204588 -0.002155935 17 8 0.000289700 -0.001366288 -0.000306339 18 1 -0.000219443 0.000000462 0.000278668 19 1 -0.000086899 0.000041964 0.000090887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387619 RMS 0.000894745 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006709349 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 2.42152 # 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 -0.141973 1.806347 1.010118 2 6 0 -0.971208 0.837019 0.573897 3 6 0 -0.653312 -0.604568 0.701969 4 6 0 0.486564 -1.053819 1.269491 5 1 0 -2.424951 2.264238 -0.218087 6 1 0 0.775655 1.626213 1.552999 7 6 0 -2.218617 1.198121 -0.114259 8 6 0 -1.620493 -1.557278 0.136115 9 1 0 0.743195 -2.102508 1.327532 10 6 0 -2.762803 -1.149941 -0.453262 11 6 0 -3.068904 0.266840 -0.590264 12 1 0 -1.378613 -2.614880 0.237975 13 1 0 -3.489638 -1.858990 -0.848807 14 1 0 -3.997588 0.534664 -1.090132 15 16 0 2.014785 -0.152207 -0.655921 16 8 0 1.527305 1.184055 -0.657708 17 8 0 3.223827 -0.703997 -0.161794 18 1 0 -0.326988 2.859400 0.844230 19 1 0 1.166972 -0.435001 1.839144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348153 0.000000 3 C 2.483734 1.481766 0.000000 4 C 2.939877 2.486808 1.350268 0.000000 5 H 2.632516 2.185764 3.495033 4.658252 0.000000 6 H 1.081300 2.152440 2.782550 2.710446 3.713180 7 C 2.438568 1.469688 2.523112 3.782063 1.090853 8 C 3.776754 2.519103 1.470811 2.444934 3.921300 9 H 4.020376 3.485393 2.141352 1.081193 5.612002 10 C 4.213059 2.865812 2.466160 3.679063 3.438905 11 C 3.673994 2.465909 2.874770 4.224237 2.131382 12 H 4.655397 3.492052 2.186940 2.641935 5.010849 13 H 5.300674 3.954116 3.467452 4.576643 4.304924 14 H 4.570995 3.466899 3.961522 5.310246 2.495010 15 S 3.356073 3.377451 3.027746 2.618315 5.073674 16 O 2.440365 2.807107 3.130972 3.131344 4.120727 17 O 4.359336 4.529270 3.973435 3.108626 6.381401 18 H 1.081975 2.139655 3.482212 4.019452 2.425734 19 H 2.724750 2.791182 2.152987 1.081848 4.941660 6 7 8 9 10 6 H 0.000000 7 C 3.453792 0.000000 8 C 4.228912 2.830665 0.000000 9 H 3.735672 4.663179 2.702549 0.000000 10 C 4.924713 2.434020 1.348392 4.046064 0.000000 11 C 4.606746 1.347907 2.439862 4.880969 1.455931 12 H 4.935284 3.920287 1.089680 2.439616 2.130690 13 H 6.008996 3.391309 2.134198 4.765776 1.089722 14 H 5.564303 2.134770 3.395657 5.939259 2.183619 15 S 3.094761 4.476436 3.977033 3.058546 4.884864 16 O 2.376490 3.785164 4.248964 3.918865 4.888186 17 O 3.789978 5.765458 4.927907 3.213636 6.010288 18 H 1.799702 2.693846 4.656353 5.098961 4.867391 19 H 2.117454 4.236164 3.453951 1.794969 4.605366 11 12 13 14 15 11 C 0.000000 12 H 3.442001 0.000000 13 H 2.182433 2.491765 0.000000 14 H 1.088141 4.306103 2.458827 0.000000 15 S 5.101354 4.287069 5.766193 6.067039 0.000000 16 O 4.687320 4.866057 5.870805 5.579708 1.422405 17 O 6.381581 4.999374 6.846649 7.385454 1.417891 18 H 4.036985 5.607245 5.927219 4.755992 4.099285 19 H 4.933280 3.714245 5.562089 6.016111 2.650304 16 17 18 19 16 O 0.000000 17 O 2.586283 0.000000 18 H 2.915648 5.130124 0.000000 19 H 2.997574 2.882145 3.751646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737109 0.6590098 0.5751529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4200666536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827001817424E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 -0.001519372 0.000354453 0.001580617 2 6 -0.000817591 0.000165920 0.000691547 3 6 -0.000549237 0.000161164 0.000629826 4 6 -0.001127201 0.000248802 0.001736416 5 1 -0.000086207 -0.000009518 0.000047467 6 1 -0.000104116 0.000039128 0.000077689 7 6 -0.000731916 -0.000053679 0.000378659 8 6 -0.000070350 0.000030170 -0.000003258 9 1 -0.000107792 0.000027268 0.000204183 10 6 0.000101312 -0.000144790 -0.000465163 11 6 -0.000219791 -0.000181180 -0.000245757 12 1 0.000014112 0.000007283 -0.000012693 13 1 0.000044905 -0.000016084 -0.000082181 14 1 -0.000003212 -0.000028234 -0.000049892 15 16 0.003175583 0.000462675 -0.002570179 16 8 0.002027134 0.000212439 -0.001943560 17 8 0.000249918 -0.001320680 -0.000302201 18 1 -0.000193128 0.000000758 0.000239039 19 1 -0.000083051 0.000044105 0.000089441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175583 RMS 0.000829245 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006094452 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 2.69060 # 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 -0.153840 1.808801 1.022178 2 6 0 -0.977484 0.838546 0.579410 3 6 0 -0.657436 -0.603369 0.707019 4 6 0 0.477777 -1.051712 1.282788 5 1 0 -2.433135 2.263543 -0.213401 6 1 0 0.767019 1.629023 1.559472 7 6 0 -2.224509 1.197718 -0.111244 8 6 0 -1.621142 -1.557073 0.136059 9 1 0 0.734097 -2.100120 1.345346 10 6 0 -2.761881 -1.151173 -0.456941 11 6 0 -3.070675 0.265450 -0.592174 12 1 0 -1.377291 -2.614337 0.236871 13 1 0 -3.485656 -1.860862 -0.856832 14 1 0 -3.998241 0.531978 -1.094854 15 16 0 2.023889 -0.150737 -0.663369 16 8 0 1.539237 1.185142 -0.668788 17 8 0 3.225411 -0.711888 -0.163520 18 1 0 -0.344464 2.862056 0.864844 19 1 0 1.160130 -0.430004 1.846518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347527 0.000000 3 C 2.484250 1.482509 0.000000 4 C 2.940985 2.487087 1.349530 0.000000 5 H 2.632230 2.185884 3.495635 4.658639 0.000000 6 H 1.081196 2.151434 2.781963 2.710453 3.713042 7 C 2.438388 1.470060 2.523724 3.782276 1.090846 8 C 3.777207 2.519890 1.471148 2.444553 3.921552 9 H 4.021508 3.485961 2.141048 1.081097 5.612718 10 C 4.213208 2.866545 2.466492 3.678578 3.439139 11 C 3.673689 2.466272 2.875147 4.223969 2.131268 12 H 4.655930 3.492790 2.187058 2.641404 5.011115 13 H 5.300764 3.954809 3.467815 4.576188 4.304941 14 H 4.570724 3.467292 3.961910 5.309990 2.494961 15 S 3.379846 3.395795 3.045053 2.643813 5.088840 16 O 2.472817 2.830550 3.149125 3.152597 4.141264 17 O 4.379393 4.540938 3.980719 3.123584 6.393343 18 H 1.081868 2.139341 3.483106 4.020988 2.425567 19 H 2.723656 2.790014 2.152222 1.081628 4.940650 6 7 8 9 10 6 H 0.000000 7 C 3.453484 0.000000 8 C 4.228549 2.830916 0.000000 9 H 3.735430 4.663768 2.702669 0.000000 10 C 4.924281 2.434248 1.348218 4.046060 0.000000 11 C 4.606171 1.347744 2.439890 4.881208 1.456181 12 H 4.934921 3.920551 1.089694 2.439486 2.130567 13 H 6.008582 3.391357 2.134135 4.765830 1.089688 14 H 5.563870 2.134672 3.395568 5.939489 2.183693 15 S 3.112602 4.491331 3.987871 3.081979 4.893575 16 O 2.399686 3.804838 4.260929 3.936742 4.899272 17 O 3.806870 5.775028 4.928809 3.226533 6.010552 18 H 1.799520 2.693944 4.657224 5.100722 4.867959 19 H 2.115780 4.235338 3.454190 1.794983 4.605234 11 12 13 14 15 11 C 0.000000 12 H 3.442098 0.000000 13 H 2.182534 2.491809 0.000000 14 H 1.088165 4.306062 2.458675 0.000000 15 S 5.112032 4.295088 5.772091 6.076045 0.000000 16 O 4.701382 4.874669 5.879034 5.592121 1.421088 17 O 6.385894 4.996448 6.843920 7.388893 1.417178 18 H 4.037015 5.608205 5.927664 4.756023 4.125707 19 H 4.932605 3.714940 5.562264 6.015469 2.669007 16 17 18 19 16 O 0.000000 17 O 2.587896 0.000000 18 H 2.951677 5.155058 0.000000 19 H 3.013168 2.895703 3.750353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613145 0.6555009 0.5732791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0320819530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866724816416E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385379 0.000313581 0.001403841 2 6 -0.000793491 0.000153660 0.000662470 3 6 -0.000534182 0.000163287 0.000606039 4 6 -0.001013207 0.000278113 0.001545710 5 1 -0.000085627 -0.000010475 0.000049867 6 1 -0.000098094 0.000035015 0.000078668 7 6 -0.000718103 -0.000058750 0.000382520 8 6 -0.000063270 0.000035287 0.000008465 9 1 -0.000093478 0.000029567 0.000178991 10 6 0.000113389 -0.000138950 -0.000454649 11 6 -0.000212757 -0.000177623 -0.000224655 12 1 0.000014293 0.000007912 -0.000010046 13 1 0.000046871 -0.000014860 -0.000080432 14 1 -0.000003820 -0.000027470 -0.000045452 15 16 0.002953448 0.000410720 -0.002354652 16 8 0.001911263 0.000216446 -0.001742024 17 8 0.000211075 -0.001262010 -0.000295146 18 1 -0.000170478 0.000001868 0.000204039 19 1 -0.000078452 0.000044683 0.000086449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953448 RMS 0.000764928 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005653132 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 2.95969 # 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 -0.165602 1.811209 1.033833 2 6 0 -0.984108 0.840069 0.585126 3 6 0 -0.661793 -0.602028 0.712267 4 6 0 0.469218 -1.049221 1.295657 5 1 0 -2.441929 2.262757 -0.208126 6 1 0 0.757921 1.631878 1.566518 7 6 0 -2.230740 1.197258 -0.107941 8 6 0 -1.621754 -1.556814 0.136099 9 1 0 0.725520 -2.097289 1.362313 10 6 0 -2.760811 -1.152442 -0.460829 11 6 0 -3.072557 0.263945 -0.594072 12 1 0 -1.375839 -2.613708 0.235906 13 1 0 -3.481258 -1.862840 -0.865354 14 1 0 -3.999019 0.529129 -1.099537 15 16 0 2.033069 -0.149322 -0.670789 16 8 0 1.551481 1.186378 -0.679581 17 8 0 3.226904 -0.720077 -0.165336 18 1 0 -0.361307 2.864534 0.884073 19 1 0 1.153003 -0.424748 1.854200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346998 0.000000 3 C 2.484617 1.483138 0.000000 4 C 2.941702 2.487253 1.348892 0.000000 5 H 2.632114 2.185985 3.496141 4.658899 0.000000 6 H 1.081113 2.150524 2.781306 2.710167 3.713005 7 C 2.438315 1.470379 2.524236 3.782396 1.090838 8 C 3.777551 2.520569 1.471432 2.444256 3.921773 9 H 4.022232 3.486391 2.140794 1.081009 5.613289 10 C 4.213355 2.867193 2.466777 3.678176 3.439350 11 C 3.673484 2.466585 2.875450 4.223700 2.131172 12 H 4.656313 3.493420 2.187153 2.641008 5.011350 13 H 5.300861 3.955423 3.468129 4.575828 4.304963 14 H 4.570567 3.467630 3.962225 5.309734 2.494917 15 S 3.403464 3.414612 3.062689 2.668774 5.104682 16 O 2.504910 2.854579 3.167683 3.173446 4.162713 17 O 4.399376 4.553007 3.988243 3.138099 6.405841 18 H 1.081768 2.139090 3.483800 4.022020 2.425701 19 H 2.722356 2.788826 2.151492 1.081434 4.939575 6 7 8 9 10 6 H 0.000000 7 C 3.453230 0.000000 8 C 4.228086 2.831136 0.000000 9 H 3.734894 4.664242 2.702852 0.000000 10 C 4.923824 2.434460 1.348069 4.046120 0.000000 11 C 4.605643 1.347610 2.439906 4.881419 1.456396 12 H 4.934416 3.920784 1.089706 2.439506 2.130466 13 H 6.008135 3.391411 2.134084 4.765968 1.089656 14 H 5.563486 2.134589 3.395488 5.939700 2.183755 15 S 3.131168 4.506677 3.998729 3.104474 4.902205 16 O 2.423462 3.825190 4.273155 3.953986 4.910580 17 O 3.824512 5.784923 4.929551 3.238416 6.010573 18 H 1.799400 2.694194 4.657952 5.101920 4.868519 19 H 2.113897 4.234455 3.454377 1.795017 4.605088 11 12 13 14 15 11 C 0.000000 12 H 3.442179 0.000000 13 H 2.182623 2.491860 0.000000 14 H 1.088187 4.306031 2.458543 0.000000 15 S 5.122898 4.303015 5.777698 6.085244 0.000000 16 O 4.715921 4.883438 5.887334 5.605032 1.419894 17 O 6.390251 4.993202 6.840714 7.392375 1.416505 18 H 4.037184 5.608969 5.928124 4.756236 4.151380 19 H 4.931904 3.715570 5.562414 6.014796 2.688112 16 17 18 19 16 O 0.000000 17 O 2.589607 0.000000 18 H 2.986633 5.179377 0.000000 19 H 3.028953 2.909779 3.748820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492086 0.6519797 0.5713738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6471012269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903219472747E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266180 0.000283125 0.001245563 2 6 -0.000762829 0.000142743 0.000628493 3 6 -0.000512460 0.000162867 0.000575034 4 6 -0.000907253 0.000293651 0.001370219 5 1 -0.000084071 -0.000011401 0.000050803 6 1 -0.000092322 0.000032146 0.000077502 7 6 -0.000698145 -0.000062720 0.000378922 8 6 -0.000055374 0.000039042 0.000015982 9 1 -0.000080548 0.000030494 0.000155819 10 6 0.000121011 -0.000132409 -0.000436244 11 6 -0.000205008 -0.000172527 -0.000202164 12 1 0.000014412 0.000008369 -0.000007996 13 1 0.000047787 -0.000013472 -0.000077123 14 1 -0.000004374 -0.000026576 -0.000040949 15 16 0.002731663 0.000357522 -0.002148782 16 8 0.001804234 0.000217492 -0.001555949 17 8 0.000174405 -0.001195676 -0.000285739 18 1 -0.000151443 0.000003229 0.000174092 19 1 -0.000073504 0.000044099 0.000082518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731663 RMS 0.000703644 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 = 0.000000036 at pt 69 Maximum DWI gradient std dev = 0.005374164 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 3.22878 # 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 -0.177314 1.813623 1.045113 2 6 0 -0.991039 0.841598 0.591007 3 6 0 -0.666332 -0.600556 0.717658 4 6 0 0.460890 -1.046404 1.308083 5 1 0 -2.451285 2.261875 -0.202347 6 1 0 0.748400 1.634848 1.574033 7 6 0 -2.237285 1.196740 -0.104387 8 6 0 -1.622317 -1.556504 0.136209 9 1 0 0.717465 -2.094082 1.378396 10 6 0 -2.759611 -1.153746 -0.464867 11 6 0 -3.074550 0.262331 -0.595932 12 1 0 -1.374244 -2.612996 0.235044 13 1 0 -3.476500 -1.864914 -0.874247 14 1 0 -3.999934 0.526118 -1.104139 15 16 0 2.042290 -0.147977 -0.678167 16 8 0 1.564076 1.187756 -0.690079 17 8 0 3.228293 -0.728525 -0.167233 18 1 0 -0.377669 2.866908 0.902047 19 1 0 1.145645 -0.419289 1.862133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346548 0.000000 3 C 2.484879 1.483673 0.000000 4 C 2.942144 2.487337 1.348337 0.000000 5 H 2.632115 2.186074 3.496567 4.659064 0.000000 6 H 1.081047 2.149705 2.780625 2.709705 3.713041 7 C 2.438314 1.470656 2.524664 3.782449 1.090828 8 C 3.777816 2.521160 1.471675 2.444022 3.921968 9 H 4.022669 3.486716 2.140581 1.080928 5.613742 10 C 4.213499 2.867772 2.467023 3.677840 3.439542 11 C 3.673352 2.466859 2.875692 4.223434 2.131091 12 H 4.656587 3.493963 2.187229 2.640708 5.011557 13 H 5.300963 3.955970 3.468402 4.575540 4.304987 14 H 4.570490 3.467925 3.962480 5.309482 2.494874 15 S 3.426984 3.433825 3.080551 2.693175 5.121135 16 O 2.536739 2.879170 3.186614 3.193923 4.185062 17 O 4.419328 4.565411 3.995937 3.152162 6.418827 18 H 1.081675 2.138890 3.484342 4.022693 2.426032 19 H 2.720963 2.787654 2.150800 1.081265 4.938485 6 7 8 9 10 6 H 0.000000 7 C 3.453020 0.000000 8 C 4.227572 2.831329 0.000000 9 H 3.734187 4.664623 2.703072 0.000000 10 C 4.923364 2.434657 1.347941 4.046222 0.000000 11 C 4.605160 1.347498 2.439912 4.881601 1.456584 12 H 4.933830 3.920988 1.089717 2.439625 2.130383 13 H 6.007678 3.391470 2.134042 4.766158 1.089625 14 H 5.563144 2.134519 3.395415 5.939889 2.183807 15 S 3.150401 4.522417 4.009551 3.126010 4.910736 16 O 2.447739 3.846227 4.285652 3.970618 4.922156 17 O 3.842838 5.795096 4.930116 3.249304 6.010358 18 H 1.799325 2.694539 4.658566 5.102711 4.869062 19 H 2.111938 4.233553 3.454517 1.795069 4.604931 11 12 13 14 15 11 C 0.000000 12 H 3.442247 0.000000 13 H 2.182703 2.491914 0.000000 14 H 1.088207 4.306007 2.458428 0.000000 15 S 5.133924 4.310798 5.783024 6.094615 0.000000 16 O 4.730975 4.892371 5.895772 5.618489 1.418807 17 O 6.394639 4.989630 6.837069 7.395890 1.415871 18 H 4.037441 5.609582 5.928585 4.756562 4.176460 19 H 4.931201 3.716128 5.562539 6.014113 2.707528 16 17 18 19 16 O 0.000000 17 O 2.591354 0.000000 18 H 3.020728 5.203217 0.000000 19 H 3.044908 2.924274 3.747179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373881 0.6484547 0.5694373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2651649685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936711105953E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161406 0.000260098 0.001106796 2 6 -0.000727695 0.000133142 0.000591214 3 6 -0.000485885 0.000160607 0.000538834 4 6 -0.000810908 0.000299193 0.001212140 5 1 -0.000081699 -0.000012255 0.000050441 6 1 -0.000086940 0.000030152 0.000075043 7 6 -0.000673439 -0.000065699 0.000368919 8 6 -0.000046708 0.000041781 0.000019525 9 1 -0.000069178 0.000030488 0.000135120 10 6 0.000124371 -0.000125469 -0.000411712 11 6 -0.000197325 -0.000166501 -0.000178964 12 1 0.000014544 0.000008706 -0.000006572 13 1 0.000047728 -0.000012048 -0.000072619 14 1 -0.000004926 -0.000025609 -0.000036480 15 16 0.002517450 0.000305910 -0.001956740 16 8 0.001705635 0.000216247 -0.001387504 17 8 0.000140522 -0.001125963 -0.000274536 18 1 -0.000135617 0.000004489 0.000149015 19 1 -0.000068523 0.000042731 0.000078079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517450 RMS 0.000646438 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005238897 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 3.49788 # 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 -0.189027 1.816078 1.056058 2 6 0 -0.998237 0.843139 0.597010 3 6 0 -0.671007 -0.598962 0.723134 4 6 0 0.452794 -1.043311 1.320069 5 1 0 -2.461146 2.260896 -0.196161 6 1 0 0.738482 1.637983 1.581946 7 6 0 -2.244115 1.196165 -0.100630 8 6 0 -1.622815 -1.556143 0.136360 9 1 0 0.709914 -2.090559 1.393599 10 6 0 -2.758305 -1.155081 -0.468997 11 6 0 -3.076661 0.260613 -0.597728 12 1 0 -1.372488 -2.612203 0.234238 13 1 0 -3.471449 -1.867075 -0.883376 14 1 0 -4.001004 0.522950 -1.108615 15 16 0 2.051527 -0.146716 -0.685495 16 8 0 1.577052 1.189270 -0.700283 17 8 0 3.229569 -0.737196 -0.169198 18 1 0 -0.393696 2.869235 0.918916 19 1 0 1.138103 -0.413673 1.870272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346163 0.000000 3 C 2.485068 1.484130 0.000000 4 C 2.942404 2.487367 1.347852 0.000000 5 H 2.632193 2.186152 3.496926 4.659161 0.000000 6 H 1.080995 2.148969 2.779954 2.709157 3.713127 7 C 2.438361 1.470898 2.525022 3.782453 1.090817 8 C 3.778024 2.521676 1.471882 2.443832 3.922137 9 H 4.022914 3.486963 2.140403 1.080854 5.614100 10 C 4.213641 2.868291 2.467237 3.677554 3.439716 11 C 3.673269 2.467100 2.875885 4.223175 2.131020 12 H 4.656784 3.494432 2.187289 2.640474 5.011738 13 H 5.301067 3.956460 3.468639 4.575307 4.305011 14 H 4.570465 3.468182 3.962685 5.309236 2.494833 15 S 3.450457 3.453359 3.098541 2.717005 5.138119 16 O 2.568396 2.904288 3.205879 3.214062 4.208273 17 O 4.439286 4.578086 4.003730 3.165770 6.432225 18 H 1.081590 2.138728 3.484771 4.023119 2.426483 19 H 2.719560 2.786524 2.150148 1.081118 4.937414 6 7 8 9 10 6 H 0.000000 7 C 3.452847 0.000000 8 C 4.227042 2.831497 0.000000 9 H 3.733405 4.664928 2.703308 0.000000 10 C 4.922915 2.434840 1.347830 4.046347 0.000000 11 C 4.604719 1.347403 2.439909 4.881756 1.456747 12 H 4.933213 3.921165 1.089728 2.439801 2.130313 13 H 6.007226 3.391530 2.134007 4.766377 1.089596 14 H 5.562836 2.134458 3.395346 5.940054 2.183850 15 S 3.170256 4.538495 4.020289 3.146598 4.919162 16 O 2.472470 3.867938 4.298420 3.986671 4.934044 17 O 3.861799 5.805497 4.930483 3.259231 6.009920 18 H 1.799283 2.694937 4.659088 5.103218 4.869579 19 H 2.110004 4.232662 3.454614 1.795135 4.604765 11 12 13 14 15 11 C 0.000000 12 H 3.442302 0.000000 13 H 2.182775 2.491970 0.000000 14 H 1.088226 4.305988 2.458328 0.000000 15 S 5.145088 4.318381 5.788096 6.104147 0.000000 16 O 4.746574 4.901460 5.904416 5.632532 1.417817 17 O 6.399046 4.985713 6.833031 7.399436 1.415277 18 H 4.037749 5.610078 5.929034 4.756953 4.201097 19 H 4.930509 3.716612 5.562636 6.013439 2.727187 16 17 18 19 16 O 0.000000 17 O 2.593094 0.000000 18 H 3.054167 5.226700 0.000000 19 H 3.061021 2.939104 3.745527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258485 0.6449332 0.5674707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8863100049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967447705631E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001069705 0.000241934 0.000986933 2 6 -0.000689890 0.000124702 0.000552105 3 6 -0.000456231 0.000157052 0.000499516 4 6 -0.000724648 0.000297925 0.001071840 5 1 -0.000078670 -0.000012988 0.000048995 6 1 -0.000082015 0.000028689 0.000071941 7 6 -0.000645205 -0.000067738 0.000353731 8 6 -0.000037474 0.000043706 0.000019733 9 1 -0.000059346 0.000029909 0.000117011 10 6 0.000123961 -0.000118385 -0.000382924 11 6 -0.000190166 -0.000160029 -0.000155708 12 1 0.000014725 0.000008962 -0.000005730 13 1 0.000046829 -0.000010684 -0.000067316 14 1 -0.000005505 -0.000024615 -0.000032129 15 16 0.002315453 0.000258017 -0.001780504 16 8 0.001614558 0.000213133 -0.001237183 17 8 0.000109527 -0.001055970 -0.000262111 18 1 -0.000122481 0.000005473 0.000128320 19 1 -0.000063716 0.000040906 0.000073480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315453 RMS 0.000593794 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005224373 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 3.76698 # 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 -0.200781 1.818598 1.066715 2 6 0 -1.005661 0.844695 0.603092 3 6 0 -0.675772 -0.597255 0.728638 4 6 0 0.444925 -1.039981 1.331621 5 1 0 -2.471443 2.259818 -0.189678 6 1 0 0.728184 1.641312 1.590217 7 6 0 -2.251193 1.195532 -0.096718 8 6 0 -1.623232 -1.555733 0.136523 9 1 0 0.702845 -2.086764 1.407949 10 6 0 -2.756917 -1.156446 -0.473158 11 6 0 -3.078894 0.258798 -0.599431 12 1 0 -1.370549 -2.611331 0.233436 13 1 0 -3.466171 -1.869313 -0.892607 14 1 0 -4.002244 0.519629 -1.112917 15 16 0 2.060758 -0.145544 -0.692765 16 8 0 1.590423 1.190915 -0.710197 17 8 0 3.230720 -0.746062 -0.171221 18 1 0 -0.409510 2.871551 0.934840 19 1 0 1.130409 -0.407931 1.878581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345833 0.000000 3 C 2.485208 1.484523 0.000000 4 C 2.942549 2.487361 1.347426 0.000000 5 H 2.632318 2.186223 3.497228 4.659209 0.000000 6 H 1.080954 2.148309 2.779315 2.708587 3.713244 7 C 2.438437 1.471112 2.525322 3.782424 1.090805 8 C 3.778192 2.522129 1.472060 2.443673 3.922283 9 H 4.023038 3.487154 2.140254 1.080788 5.614383 10 C 4.213779 2.868759 2.467423 3.677307 3.439872 11 C 3.673221 2.467313 2.876037 4.222925 2.130957 12 H 4.656929 3.494840 2.187337 2.640284 5.011895 13 H 5.301170 3.956901 3.468846 4.575113 4.305034 14 H 4.570474 3.468409 3.962849 5.308999 2.494791 15 S 3.473929 3.473146 3.116572 2.740268 5.155551 16 O 2.599964 2.929889 3.225436 3.233896 4.232286 17 O 4.459279 4.590969 4.011554 3.178927 6.445953 18 H 1.081512 2.138597 3.485115 4.023379 2.426999 19 H 2.718204 2.785452 2.149536 1.080991 4.936387 6 7 8 9 10 6 H 0.000000 7 C 3.452703 0.000000 8 C 4.226521 2.831642 0.000000 9 H 3.732615 4.665172 2.703545 0.000000 10 C 4.922489 2.435009 1.347732 4.046481 0.000000 11 C 4.604318 1.347323 2.439898 4.881884 1.456891 12 H 4.932596 3.921319 1.089738 2.440003 2.130254 13 H 6.006789 3.391590 2.133979 4.766607 1.089568 14 H 5.562558 2.134405 3.395280 5.940195 2.183886 15 S 3.190707 4.554852 4.030898 3.166269 4.927488 16 O 2.497642 3.890295 4.311449 4.002189 4.946278 17 O 3.881353 5.816073 4.930631 3.268243 6.009274 18 H 1.799265 2.695356 4.659536 5.103533 4.870066 19 H 2.108160 4.231801 3.454672 1.795212 4.604591 11 12 13 14 15 11 C 0.000000 12 H 3.442347 0.000000 13 H 2.182840 2.492026 0.000000 14 H 1.088244 4.305972 2.458242 0.000000 15 S 5.156378 4.325716 5.792949 6.113835 0.000000 16 O 4.762734 4.910690 5.913326 5.647189 1.416913 17 O 6.403463 4.981431 6.828649 7.403009 1.414723 18 H 4.038078 5.610486 5.929463 4.757371 4.225421 19 H 4.929839 3.717024 5.562704 6.012783 2.747038 16 17 18 19 16 O 0.000000 17 O 2.594793 0.000000 18 H 3.087137 5.249930 0.000000 19 H 3.077287 2.954206 3.743929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145857 0.6414210 0.5654755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5105910391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995679582525E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989358 0.000226700 0.000884368 2 6 -0.000650890 0.000117235 0.000512528 3 6 -0.000425087 0.000152579 0.000458998 4 6 -0.000648214 0.000292270 0.000948619 5 1 -0.000075152 -0.000013552 0.000046713 6 1 -0.000077553 0.000027495 0.000068625 7 6 -0.000614507 -0.000068883 0.000334677 8 6 -0.000027973 0.000044955 0.000017478 9 1 -0.000050939 0.000029014 0.000101388 10 6 0.000120484 -0.000111348 -0.000351705 11 6 -0.000183673 -0.000153463 -0.000133054 12 1 0.000014947 0.000009165 -0.000005360 13 1 0.000045249 -0.000009440 -0.000061581 14 1 -0.000006111 -0.000023626 -0.000027972 15 16 0.002128234 0.000215197 -0.001620631 16 8 0.001529970 0.000208504 -0.001104389 17 8 0.000081293 -0.000987774 -0.000248973 18 1 -0.000111507 0.000006124 0.000111367 19 1 -0.000059215 0.000038848 0.000068903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128234 RMS 0.000545822 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005301039 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 4.03608 # 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 -0.212609 1.821194 1.077132 2 6 0 -1.013276 0.846270 0.609211 3 6 0 -0.680588 -0.595442 0.734120 4 6 0 0.437277 -1.036448 1.342757 5 1 0 -2.482102 2.258644 -0.183007 6 1 0 0.717513 1.644845 1.598827 7 6 0 -2.258484 1.194844 -0.092703 8 6 0 -1.623557 -1.555275 0.136670 9 1 0 0.696231 -2.082735 1.421492 10 6 0 -2.755475 -1.157839 -0.477296 11 6 0 -3.081257 0.256890 -0.601018 12 1 0 -1.368408 -2.610381 0.232586 13 1 0 -3.460735 -1.871622 -0.901820 14 1 0 -4.003673 0.516160 -1.117004 15 16 0 2.069967 -0.144462 -0.699973 16 8 0 1.604195 1.192685 -0.719831 17 8 0 3.231735 -0.755098 -0.173289 18 1 0 -0.425210 2.873878 0.949972 19 1 0 1.122587 -0.402087 1.887037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345547 0.000000 3 C 2.485315 1.484863 0.000000 4 C 2.942622 2.487332 1.347051 0.000000 5 H 2.632473 2.186289 3.497482 4.659223 0.000000 6 H 1.080922 2.147718 2.778721 2.708032 3.713384 7 C 2.438532 1.471302 2.525572 3.782372 1.090794 8 C 3.778331 2.522530 1.472215 2.443535 3.922406 9 H 4.023088 3.487303 2.140129 1.080728 5.614605 10 C 4.213912 2.869183 2.467585 3.677091 3.440014 11 C 3.673197 2.467502 2.876156 4.222685 2.130901 12 H 4.657037 3.495197 2.187376 2.640123 5.012029 13 H 5.301271 3.957298 3.469028 4.574948 4.305056 14 H 4.570505 3.468611 3.962980 5.308771 2.494751 15 S 3.497436 3.493122 3.134574 2.762980 5.173345 16 O 2.631516 2.955928 3.245244 3.253460 4.257026 17 O 4.479324 4.603999 4.019347 3.191638 6.459928 18 H 1.081440 2.138488 3.485396 4.023532 2.427541 19 H 2.716923 2.784447 2.148963 1.080880 4.935418 6 7 8 9 10 6 H 0.000000 7 C 3.452584 0.000000 8 C 4.226024 2.831766 0.000000 9 H 3.731857 4.665367 2.703774 0.000000 10 C 4.922091 2.435165 1.347646 4.046616 0.000000 11 C 4.603954 1.347255 2.439880 4.881988 1.457017 12 H 4.932001 3.921451 1.089747 2.440213 2.130203 13 H 6.006375 3.391650 2.133955 4.766835 1.089540 14 H 5.562308 2.134359 3.395216 5.940312 2.183917 15 S 3.211734 4.571433 4.041346 3.185070 4.935728 16 O 2.523258 3.913257 4.324727 4.017219 4.958882 17 O 3.901466 5.826772 4.930539 3.276390 6.008437 18 H 1.799264 2.695778 4.659924 5.103721 4.870520 19 H 2.106438 4.230981 3.454697 1.795296 4.604411 11 12 13 14 15 11 C 0.000000 12 H 3.442381 0.000000 13 H 2.182899 2.492082 0.000000 14 H 1.088262 4.305957 2.458167 0.000000 15 S 5.167783 4.332764 5.797628 6.123678 0.000000 16 O 4.779465 4.920039 5.922552 5.662475 1.416087 17 O 6.407881 4.976759 6.823968 7.406607 1.414206 18 H 4.038413 5.610825 5.929866 4.757796 4.249541 19 H 4.929196 3.717368 5.562742 6.012152 2.767042 16 17 18 19 16 O 0.000000 17 O 2.596431 0.000000 18 H 3.119797 5.272991 0.000000 19 H 3.093705 2.969524 3.742421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035950 0.6379229 0.5634539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1380879164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102164721330E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918584 0.000213097 0.000796974 2 6 -0.000611829 0.000110537 0.000473661 3 6 -0.000393762 0.000147452 0.000418931 4 6 -0.000580935 0.000283895 0.000841140 5 1 -0.000071298 -0.000013920 0.000043839 6 1 -0.000073521 0.000026399 0.000065337 7 6 -0.000582276 -0.000069205 0.000313086 8 6 -0.000018590 0.000045628 0.000013715 9 1 -0.000043801 0.000027966 0.000088040 10 6 0.000114728 -0.000104501 -0.000319646 11 6 -0.000177760 -0.000147024 -0.000111668 12 1 0.000015179 0.000009334 -0.000005323 13 1 0.000043163 -0.000008345 -0.000055737 14 1 -0.000006712 -0.000022656 -0.000024092 15 16 0.001956813 0.000178117 -0.001476797 16 8 0.001450938 0.000202656 -0.000987849 17 8 0.000055563 -0.000922588 -0.000235576 18 1 -0.000102235 0.000006456 0.000097504 19 1 -0.000055081 0.000036701 0.000064461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956813 RMS 0.000502386 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005441173 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 4.30518 # 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 -0.224531 1.823866 1.087359 2 6 0 -1.021046 0.847863 0.615333 3 6 0 -0.685422 -0.593532 0.739540 4 6 0 0.429841 -1.032735 1.353498 5 1 0 -2.493049 2.257376 -0.176251 6 1 0 0.706478 1.648577 1.607775 7 6 0 -2.265948 1.194101 -0.088635 8 6 0 -1.623777 -1.554771 0.136780 9 1 0 0.690041 -2.078502 1.434284 10 6 0 -2.754003 -1.159257 -0.481364 11 6 0 -3.083749 0.254895 -0.602472 12 1 0 -1.366050 -2.609354 0.231648 13 1 0 -3.455201 -1.873995 -0.910913 14 1 0 -4.005299 0.512548 -1.120844 15 16 0 2.079143 -0.143468 -0.707120 16 8 0 1.618363 1.194574 -0.729201 17 8 0 3.232604 -0.764284 -0.175391 18 1 0 -0.440868 2.876226 0.964451 19 1 0 1.114655 -0.396156 1.895619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345298 0.000000 3 C 2.485400 1.485157 0.000000 4 C 2.942652 2.487289 1.346720 0.000000 5 H 2.632644 2.186350 3.497695 4.659211 0.000000 6 H 1.080896 2.147190 2.778178 2.707512 3.713537 7 C 2.438637 1.471473 2.525781 3.782304 1.090781 8 C 3.778450 2.522885 1.472349 2.443414 3.922510 9 H 4.023093 3.487422 2.140024 1.080675 5.614777 10 C 4.214041 2.869567 2.467728 3.676899 3.440141 11 C 3.673190 2.467672 2.876247 4.222455 2.130849 12 H 4.657119 3.495510 2.187407 2.639981 5.012142 13 H 5.301368 3.957657 3.469187 4.574803 4.305077 14 H 4.570550 3.468791 3.963083 5.308553 2.494710 15 S 3.521005 3.513231 3.152491 2.785165 5.191417 16 O 2.663111 2.982359 3.265264 3.272785 4.282408 17 O 4.499427 4.617120 4.027056 3.203912 6.474066 18 H 1.081373 2.138398 3.485629 4.023613 2.428090 19 H 2.715733 2.783511 2.148430 1.080786 4.934512 6 7 8 9 10 6 H 0.000000 7 C 3.452488 0.000000 8 C 4.225560 2.831871 0.000000 9 H 3.731151 4.665521 2.703991 0.000000 10 C 4.921724 2.435309 1.347569 4.046747 0.000000 11 C 4.603625 1.347195 2.439857 4.882070 1.457129 12 H 4.931438 3.921565 1.089757 2.440420 2.130160 13 H 6.005987 3.391708 2.133935 4.767054 1.089514 14 H 5.562083 2.134318 3.395154 5.940407 2.183943 15 S 3.233323 4.588184 4.051612 3.203057 4.943895 16 O 2.549335 3.936776 4.338236 4.031808 4.971874 17 O 3.922103 5.837540 4.930188 3.283725 6.007419 18 H 1.799275 2.696191 4.660262 5.103824 4.870944 19 H 2.104851 4.230208 3.454694 1.795387 4.604225 11 12 13 14 15 11 C 0.000000 12 H 3.442407 0.000000 13 H 2.182954 2.492137 0.000000 14 H 1.088278 4.305943 2.458102 0.000000 15 S 5.179296 4.339498 5.802174 6.133675 0.000000 16 O 4.796761 4.929485 5.932132 5.678391 1.415331 17 O 6.412288 4.971678 6.819031 7.410224 1.413726 18 H 4.038742 5.611109 5.930244 4.758213 4.273541 19 H 4.928582 3.717653 5.562752 6.011549 2.787174 16 17 18 19 16 O 0.000000 17 O 2.597999 0.000000 18 H 3.152276 5.295936 0.000000 19 H 3.110277 2.985013 3.741017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928703 0.6344430 0.5614084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7689025886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000475 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104557436964E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855729 0.000200333 0.000722464 2 6 -0.000573542 0.000104440 0.000436398 3 6 -0.000363230 0.000141868 0.000380607 4 6 -0.000521960 0.000273871 0.000747805 5 1 -0.000067255 -0.000014090 0.000040618 6 1 -0.000069861 0.000025304 0.000062171 7 6 -0.000549337 -0.000068819 0.000290188 8 6 -0.000009765 0.000045794 0.000009356 9 1 -0.000037757 0.000026863 0.000076687 10 6 0.000107500 -0.000097960 -0.000288077 11 6 -0.000172146 -0.000140789 -0.000092123 12 1 0.000015369 0.000009470 -0.000005469 13 1 0.000040749 -0.000007403 -0.000050025 14 1 -0.000007268 -0.000021714 -0.000020554 15 16 0.001801155 0.000146885 -0.001348203 16 8 0.001376643 0.000195868 -0.000885911 17 8 0.000032046 -0.000860976 -0.000222275 18 1 -0.000094285 0.000006515 0.000086127 19 1 -0.000051325 0.000034540 0.000060217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801155 RMS 0.000463205 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005624150 at pt 71 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 4.57428 # 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 -0.236563 1.826609 1.097438 2 6 0 -1.028942 0.849472 0.621430 3 6 0 -0.690248 -0.591535 0.744869 4 6 0 0.422604 -1.028866 1.363868 5 1 0 -2.504214 2.256019 -0.169502 6 1 0 0.695086 1.652492 1.617061 7 6 0 -2.273550 1.193308 -0.084554 8 6 0 -1.623891 -1.554223 0.136839 9 1 0 0.684246 -2.074089 1.446385 10 6 0 -2.752523 -1.160699 -0.485324 11 6 0 -3.086370 0.252817 -0.603782 12 1 0 -1.363471 -2.608254 0.230596 13 1 0 -3.449622 -1.876427 -0.919805 14 1 0 -4.007127 0.508801 -1.124421 15 16 0 2.088280 -0.142554 -0.714209 16 8 0 1.632915 1.196573 -0.738320 17 8 0 3.233313 -0.773600 -0.177515 18 1 0 -0.456536 2.878596 0.978394 19 1 0 1.106628 -0.390151 1.904309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345082 0.000000 3 C 2.485469 1.485413 0.000000 4 C 2.942656 2.487238 1.346424 0.000000 5 H 2.632826 2.186407 3.497872 4.659180 0.000000 6 H 1.080877 2.146717 2.777684 2.707034 3.713701 7 C 2.438748 1.471627 2.525955 3.782225 1.090769 8 C 3.778552 2.523201 1.472466 2.443305 3.922595 9 H 4.023071 3.487517 2.139936 1.080628 5.614909 10 C 4.214166 2.869917 2.467853 3.676727 3.440256 11 C 3.673197 2.467824 2.876316 4.222234 2.130803 12 H 4.657182 3.495787 2.187432 2.639854 5.012237 13 H 5.301461 3.957982 3.469327 4.574675 4.305097 14 H 4.570604 3.468953 3.963163 5.308344 2.494671 15 S 3.544653 3.533429 3.170286 2.806855 5.209689 16 O 2.694791 3.009133 3.285463 3.291903 4.308342 17 O 4.519583 4.630280 4.034634 3.215760 6.488287 18 H 1.081312 2.138321 3.485823 4.023647 2.428632 19 H 2.714632 2.782643 2.147934 1.080704 4.933669 6 7 8 9 10 6 H 0.000000 7 C 3.452411 0.000000 8 C 4.225131 2.831960 0.000000 9 H 3.730504 4.665642 2.704194 0.000000 10 C 4.921389 2.435442 1.347501 4.046870 0.000000 11 C 4.603330 1.347144 2.439828 4.882133 1.457228 12 H 4.930912 3.921662 1.089766 2.440618 2.130123 13 H 6.005627 3.391764 2.133918 4.767261 1.089489 14 H 5.561884 2.134282 3.395093 5.940483 2.183965 15 S 3.255457 4.605057 4.061688 3.220297 4.952008 16 O 2.575889 3.960793 4.351961 4.046003 4.985258 17 O 3.943225 5.848325 4.929565 3.290299 6.006232 18 H 1.799294 2.696590 4.660560 5.103870 4.871338 19 H 2.103395 4.229482 3.454670 1.795480 4.604034 11 12 13 14 15 11 C 0.000000 12 H 3.442426 0.000000 13 H 2.183004 2.492191 0.000000 14 H 1.088294 4.305928 2.458047 0.000000 15 S 5.190908 4.345908 5.806630 6.143820 0.000000 16 O 4.814606 4.939011 5.942091 5.694925 1.414638 17 O 6.416668 4.966178 6.813871 7.413848 1.413279 18 H 4.039062 5.611350 5.930596 4.758619 4.297481 19 H 4.927998 3.717886 5.562737 6.010973 2.807416 16 17 18 19 16 O 0.000000 17 O 2.599492 0.000000 18 H 3.184668 5.318801 0.000000 19 H 3.127005 3.000636 3.739720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7824034 0.6309846 0.5593421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4031518324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106766457058E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799319 0.000187988 0.000658575 2 6 -0.000536612 0.000098766 0.000401440 3 6 -0.000334230 0.000135933 0.000344935 4 6 -0.000470366 0.000262830 0.000666967 5 1 -0.000063142 -0.000014073 0.000037247 6 1 -0.000066510 0.000024164 0.000059139 7 6 -0.000516362 -0.000067852 0.000266987 8 6 -0.000001832 0.000045528 0.000005151 9 1 -0.000032656 0.000025746 0.000067065 10 6 0.000099513 -0.000091758 -0.000257971 11 6 -0.000166530 -0.000134794 -0.000074838 12 1 0.000015467 0.000009582 -0.000005670 13 1 0.000038161 -0.000006603 -0.000044621 14 1 -0.000007723 -0.000020796 -0.000017418 15 16 0.001660496 0.000121243 -0.001233776 16 8 0.001306442 0.000188388 -0.000796760 17 8 0.000010480 -0.000803062 -0.000209365 18 1 -0.000087350 0.000006356 0.000076712 19 1 -0.000047927 0.000032413 0.000056201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660496 RMS 0.000427914 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005839353 at pt 71 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 4.84339 # 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 -0.248707 1.829412 1.107403 2 6 0 -1.036937 0.851094 0.627484 3 6 0 -0.695050 -0.589460 0.750090 4 6 0 0.415553 -1.024862 1.373896 5 1 0 -2.515532 2.254579 -0.162833 6 1 0 0.683351 1.656567 1.626684 7 6 0 -2.281253 1.192465 -0.080499 8 6 0 -1.623897 -1.553634 0.136844 9 1 0 0.678812 -2.069521 1.457857 10 6 0 -2.751049 -1.162163 -0.489152 11 6 0 -3.089113 0.250663 -0.604948 12 1 0 -1.360673 -2.607082 0.229423 13 1 0 -3.444038 -1.878912 -0.928439 14 1 0 -4.009147 0.504928 -1.127733 15 16 0 2.097375 -0.141709 -0.721245 16 8 0 1.647830 1.198678 -0.747203 17 8 0 3.233850 -0.783029 -0.179654 18 1 0 -0.472243 2.880984 0.991899 19 1 0 1.098517 -0.384085 1.913095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344892 0.000000 3 C 2.485525 1.485636 0.000000 4 C 2.942642 2.487181 1.346161 0.000000 5 H 2.633013 2.186461 3.498019 4.659134 0.000000 6 H 1.080861 2.146294 2.777236 2.706599 3.713871 7 C 2.438864 1.471767 2.526099 3.782139 1.090757 8 C 3.778642 2.523483 1.472569 2.443206 3.922666 9 H 4.023033 3.487593 2.139863 1.080586 5.615008 10 C 4.214288 2.870237 2.467963 3.676571 3.440360 11 C 3.673214 2.467961 2.876365 4.222023 2.130760 12 H 4.657231 3.496032 2.187453 2.639739 5.012316 13 H 5.301552 3.958277 3.469449 4.574559 4.305115 14 H 4.570667 3.469099 3.963224 5.308143 2.494633 15 S 3.568386 3.553679 3.187938 2.828091 5.228090 16 O 2.726581 3.036206 3.305814 3.310845 4.334743 17 O 4.539776 4.643430 4.042047 3.227196 6.502517 18 H 1.081255 2.138255 3.485986 4.023648 2.429160 19 H 2.713618 2.781838 2.147474 1.080635 4.932887 6 7 8 9 10 6 H 0.000000 7 C 3.452353 0.000000 8 C 4.224737 2.832034 0.000000 9 H 3.729913 4.665735 2.704382 0.000000 10 C 4.921087 2.435565 1.347440 4.046986 0.000000 11 C 4.603067 1.347099 2.439796 4.882180 1.457317 12 H 4.930424 3.921745 1.089775 2.440804 2.130091 13 H 6.005297 3.391817 2.133904 4.767455 1.089465 14 H 5.561710 2.134250 3.395034 5.940541 2.183984 15 S 3.278114 4.622009 4.071574 3.236861 4.960082 16 O 2.602925 3.985251 4.365885 4.059854 4.999030 17 O 3.964786 5.859076 4.928662 3.296168 6.004877 18 H 1.799319 2.696971 4.660823 5.103876 4.871705 19 H 2.102059 4.228803 3.454627 1.795575 4.603842 11 12 13 14 15 11 C 0.000000 12 H 3.442439 0.000000 13 H 2.183050 2.492245 0.000000 14 H 1.088309 4.305914 2.457999 0.000000 15 S 5.202609 4.352003 5.811029 6.154103 0.000000 16 O 4.832969 4.948606 5.952438 5.712047 1.414002 17 O 6.421001 4.960258 6.808511 7.417459 1.412865 18 H 4.039371 5.611555 5.930925 4.759010 4.321397 19 H 4.927443 3.718076 5.562700 6.010425 2.827757 16 17 18 19 16 O 0.000000 17 O 2.600910 0.000000 18 H 3.217039 5.341596 0.000000 19 H 3.143894 3.016356 3.738524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721829 0.6275509 0.5572585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0409561552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000480 0.000127 0.000402 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108809964219E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748096 0.000175867 0.000603283 2 6 -0.000501379 0.000093385 0.000369146 3 6 -0.000307227 0.000129725 0.000312501 4 6 -0.000425261 0.000251156 0.000597076 5 1 -0.000059057 -0.000013900 0.000033880 6 1 -0.000063398 0.000022966 0.000056210 7 6 -0.000483899 -0.000066458 0.000244267 8 6 0.000004913 0.000044885 0.000001640 9 1 -0.000028364 0.000024631 0.000058921 10 6 0.000091361 -0.000085929 -0.000229984 11 6 -0.000160612 -0.000128980 -0.000060062 12 1 0.000015437 0.000009657 -0.000005820 13 1 0.000035537 -0.000005919 -0.000039639 14 1 -0.000008030 -0.000019896 -0.000014714 15 16 0.001533693 0.000100697 -0.001132314 16 8 0.001239789 0.000180456 -0.000718568 17 8 -0.000009356 -0.000748711 -0.000197069 18 1 -0.000081193 0.000006038 0.000068820 19 1 -0.000044857 0.000030329 0.000052426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533693 RMS 0.000396110 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006086538 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 5.11250 # 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 -0.260961 1.832262 1.117282 2 6 0 -1.045008 0.852723 0.633481 3 6 0 -0.699816 -0.587319 0.755199 4 6 0 0.408674 -1.020744 1.383613 5 1 0 -2.526945 2.253062 -0.156300 6 1 0 0.671294 1.660774 1.636635 7 6 0 -2.289027 1.191577 -0.076496 8 6 0 -1.623801 -1.553009 0.136799 9 1 0 0.673707 -2.064819 1.468765 10 6 0 -2.749595 -1.163647 -0.492830 11 6 0 -3.091964 0.248439 -0.605978 12 1 0 -1.357673 -2.605845 0.228134 13 1 0 -3.438479 -1.881442 -0.936781 14 1 0 -4.011344 0.500939 -1.130795 15 16 0 2.106427 -0.140921 -0.728238 16 8 0 1.663086 1.200882 -0.755862 17 8 0 3.234203 -0.792553 -0.181799 18 1 0 -0.488002 2.883382 1.005039 19 1 0 1.090333 -0.377969 1.921968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344726 0.000000 3 C 2.485572 1.485831 0.000000 4 C 2.942615 2.487121 1.345924 0.000000 5 H 2.633204 2.186513 3.498141 4.659077 0.000000 6 H 1.080849 2.145916 2.776831 2.706201 3.714048 7 C 2.438982 1.471894 2.526218 3.782046 1.090744 8 C 3.778722 2.523736 1.472659 2.443114 3.922722 9 H 4.022982 3.487655 2.139801 1.080549 5.615078 10 C 4.214407 2.870529 2.468060 3.676427 3.440454 11 C 3.673240 2.468085 2.876397 4.221819 2.130721 12 H 4.657268 3.496249 2.187469 2.639632 5.012381 13 H 5.301640 3.958546 3.469557 4.574453 4.305133 14 H 4.570737 3.469232 3.963268 5.307949 2.494597 15 S 3.592203 3.573954 3.205441 2.848923 5.246561 16 O 2.758490 3.063537 3.326300 3.329643 4.361527 17 O 4.559982 4.656529 4.049270 3.238240 6.516689 18 H 1.081203 2.138197 3.486122 4.023623 2.429671 19 H 2.712680 2.781094 2.147047 1.080575 4.932162 6 7 8 9 10 6 H 0.000000 7 C 3.452313 0.000000 8 C 4.224378 2.832097 0.000000 9 H 3.729374 4.665806 2.704557 0.000000 10 C 4.920818 2.435680 1.347385 4.047093 0.000000 11 C 4.602837 1.347059 2.439760 4.882212 1.457396 12 H 4.929971 3.921816 1.089784 2.440979 2.130064 13 H 6.004998 3.391869 2.133893 4.767636 1.089442 14 H 5.561563 2.134222 3.394975 5.940583 2.184000 15 S 3.301263 4.639001 4.081284 3.252828 4.968131 16 O 2.630437 4.010090 4.379999 4.073407 5.013176 17 O 3.986730 5.869747 4.927474 3.301388 6.003356 18 H 1.799347 2.697334 4.661056 5.103852 4.872048 19 H 2.100829 4.228168 3.454572 1.795670 4.603648 11 12 13 14 15 11 C 0.000000 12 H 3.442447 0.000000 13 H 2.183093 2.492297 0.000000 14 H 1.088324 4.305899 2.457957 0.000000 15 S 5.214385 4.357807 5.815401 6.164508 0.000000 16 O 4.851815 4.958266 5.963172 5.729717 1.413418 17 O 6.425260 4.953927 6.802967 7.421028 1.412479 18 H 4.039668 5.611731 5.931233 4.759387 4.345310 19 H 4.926915 3.718230 5.562644 6.009904 2.848197 16 17 18 19 16 O 0.000000 17 O 2.602256 0.000000 18 H 3.249424 5.364316 0.000000 19 H 3.160948 3.032143 3.737420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621951 0.6241440 0.5551611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6824251101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110703969810E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700996 0.000163914 0.000554802 2 6 -0.000468040 0.000088170 0.000339670 3 6 -0.000282472 0.000123294 0.000283555 4 6 -0.000385861 0.000239056 0.000536755 5 1 -0.000055071 -0.000013604 0.000030637 6 1 -0.000060461 0.000021714 0.000053335 7 6 -0.000452322 -0.000064765 0.000222546 8 6 0.000010327 0.000043908 -0.000000840 9 1 -0.000024758 0.000023524 0.000052028 10 6 0.000083477 -0.000080467 -0.000204485 11 6 -0.000154190 -0.000123295 -0.000047857 12 1 0.000015254 0.000009691 -0.000005857 13 1 0.000032978 -0.000005326 -0.000035128 14 1 -0.000008164 -0.000019008 -0.000012442 15 16 0.001419440 0.000084658 -0.001042586 16 8 0.001176233 0.000172273 -0.000649578 17 8 -0.000027659 -0.000697647 -0.000185558 18 1 -0.000075633 0.000005610 0.000062103 19 1 -0.000042082 0.000028299 0.000048901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419440 RMS 0.000367390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006367297 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 5.38160 # 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 -0.273314 1.835143 1.127090 2 6 0 -1.053137 0.854354 0.639417 3 6 0 -0.704543 -0.585123 0.760200 4 6 0 0.401948 -1.016532 1.393053 5 1 0 -2.538404 2.251474 -0.149944 6 1 0 0.658940 1.665085 1.646895 7 6 0 -2.296842 1.190646 -0.072566 8 6 0 -1.623615 -1.552352 0.136716 9 1 0 0.668893 -2.060006 1.479175 10 6 0 -2.748165 -1.165149 -0.496351 11 6 0 -3.094906 0.246150 -0.606886 12 1 0 -1.354492 -2.604548 0.226753 13 1 0 -3.432966 -1.884012 -0.944815 14 1 0 -4.013692 0.496846 -1.133634 15 16 0 2.115436 -0.140177 -0.735202 16 8 0 1.678658 1.203180 -0.764307 17 8 0 3.234358 -0.802156 -0.183947 18 1 0 -0.503811 2.885778 1.017867 19 1 0 1.082081 -0.371821 1.930921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344580 0.000000 3 C 2.485609 1.486002 0.000000 4 C 2.942577 2.487057 1.345711 0.000000 5 H 2.633397 2.186562 3.498241 4.659010 0.000000 6 H 1.080840 2.145578 2.776464 2.705836 3.714228 7 C 2.439102 1.472011 2.526316 3.781950 1.090732 8 C 3.778793 2.523963 1.472739 2.443030 3.922768 9 H 4.022922 3.487704 2.139750 1.080516 5.615127 10 C 4.214523 2.870798 2.468146 3.676296 3.440540 11 C 3.673275 2.468198 2.876417 4.221624 2.130685 12 H 4.657296 3.496442 2.187482 2.639533 5.012434 13 H 5.301727 3.958791 3.469652 4.574355 4.305149 14 H 4.570814 3.469353 3.963298 5.307762 2.494563 15 S 3.616096 3.594235 3.222807 2.869409 5.265050 16 O 2.790512 3.091088 3.346908 3.348330 4.388618 17 O 4.580167 4.669536 4.056286 3.248912 6.530742 18 H 1.081154 2.138146 3.486236 4.023579 2.430163 19 H 2.711812 2.780403 2.146651 1.080525 4.931489 6 7 8 9 10 6 H 0.000000 7 C 3.452288 0.000000 8 C 4.224051 2.832150 0.000000 9 H 3.728879 4.665858 2.704719 0.000000 10 C 4.920579 2.435787 1.347335 4.047191 0.000000 11 C 4.602637 1.347025 2.439723 4.882232 1.457468 12 H 4.929552 3.921876 1.089793 2.441142 2.130040 13 H 6.004727 3.391920 2.133884 4.767804 1.089420 14 H 5.561440 2.134197 3.394918 5.940612 2.184014 15 S 3.324866 4.656004 4.090841 3.268286 4.976167 16 O 2.658397 4.035252 4.394292 4.086713 5.027677 17 O 4.008995 5.880293 4.926004 3.306020 6.001661 18 H 1.799377 2.697680 4.661265 5.103805 4.872371 19 H 2.099692 4.227575 3.454507 1.795764 4.603456 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183133 2.492348 0.000000 14 H 1.088339 4.305884 2.457922 0.000000 15 S 5.226220 4.363357 5.819765 6.175011 0.000000 16 O 4.871098 4.967997 5.974281 5.747882 1.412880 17 O 6.429417 4.947205 6.797245 7.424523 1.412121 18 H 4.039954 5.611880 5.931523 4.759750 4.369223 19 H 4.926415 3.718353 5.562575 6.009408 2.868744 16 17 18 19 16 O 0.000000 17 O 2.603535 0.000000 18 H 3.281837 5.386940 0.000000 19 H 3.178173 3.047975 3.736398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524233 0.6207662 0.5530535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3276482918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112462415880E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657168 0.000152133 0.000511651 2 6 -0.000436636 0.000083053 0.000312940 3 6 -0.000260019 0.000116659 0.000258123 4 6 -0.000351485 0.000226667 0.000484787 5 1 -0.000051229 -0.000013221 0.000027581 6 1 -0.000057635 0.000020419 0.000050464 7 6 -0.000421918 -0.000062897 0.000202151 8 6 0.000014348 0.000042632 -0.000002167 9 1 -0.000021747 0.000022423 0.000046212 10 6 0.000076151 -0.000075368 -0.000181598 11 6 -0.000147144 -0.000117670 -0.000038122 12 1 0.000014909 0.000009671 -0.000005743 13 1 0.000030552 -0.000004799 -0.000031101 14 1 -0.000008112 -0.000018122 -0.000010587 15 16 0.001316419 0.000072534 -0.000963359 16 8 0.001115396 0.000164006 -0.000588184 17 8 -0.000044585 -0.000649557 -0.000174963 18 1 -0.000070528 0.000005119 0.000056284 19 1 -0.000039569 0.000026317 0.000045631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316419 RMS 0.000341369 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006691697 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 5.65071 # 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 -0.285750 1.838040 1.136836 2 6 0 -1.061308 0.855979 0.645292 3 6 0 -0.709231 -0.582886 0.765107 4 6 0 0.395354 -1.012247 1.402258 5 1 0 -2.549867 2.249821 -0.143790 6 1 0 0.646325 1.669472 1.657432 7 6 0 -2.304674 1.189673 -0.068724 8 6 0 -1.623351 -1.551670 0.136611 9 1 0 0.664332 -2.055105 1.489155 10 6 0 -2.746762 -1.166669 -0.499717 11 6 0 -3.097919 0.243803 -0.607691 12 1 0 -1.351162 -2.603199 0.225311 13 1 0 -3.427508 -1.886615 -0.952544 14 1 0 -4.016159 0.492661 -1.136290 15 16 0 2.124408 -0.139460 -0.742153 16 8 0 1.694518 1.205568 -0.772542 17 8 0 3.234303 -0.811822 -0.186095 18 1 0 -0.519658 2.888162 1.030415 19 1 0 1.073766 -0.365655 1.939957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344451 0.000000 3 C 2.485638 1.486151 0.000000 4 C 2.942530 2.486992 1.345519 0.000000 5 H 2.633590 2.186608 3.498323 4.658936 0.000000 6 H 1.080832 2.145275 2.776129 2.705498 3.714411 7 C 2.439223 1.472117 2.526396 3.781851 1.090719 8 C 3.778856 2.524167 1.472809 2.442951 3.922804 9 H 4.022855 3.487743 2.139708 1.080487 5.615156 10 C 4.214637 2.871046 2.468221 3.676174 3.440619 11 C 3.673318 2.468301 2.876425 4.221435 2.130652 12 H 4.657315 3.496614 2.187492 2.639441 5.012478 13 H 5.301812 3.959016 3.469736 4.574264 4.305165 14 H 4.570896 3.469463 3.963317 5.307581 2.494530 15 S 3.640050 3.614511 3.240057 2.889616 5.283517 16 O 2.822624 3.118821 3.367632 3.366940 4.415949 17 O 4.600292 4.682419 4.063085 3.259243 6.544622 18 H 1.081108 2.138100 3.486330 4.023519 2.430635 19 H 2.711006 2.779763 2.146284 1.080483 4.930865 6 7 8 9 10 6 H 0.000000 7 C 3.452276 0.000000 8 C 4.223752 2.832194 0.000000 9 H 3.728420 4.665894 2.704869 0.000000 10 C 4.920368 2.435887 1.347290 4.047282 0.000000 11 C 4.602464 1.346995 2.439684 4.882240 1.457532 12 H 4.929162 3.921928 1.089802 2.441295 2.130020 13 H 6.004485 3.391968 2.133877 4.767959 1.089399 14 H 5.561341 2.134175 3.394862 5.940628 2.184025 15 S 3.348876 4.672993 4.100276 3.283330 4.984198 16 O 2.686762 4.060683 4.408761 4.099823 5.042511 17 O 4.031507 5.890673 4.924258 3.310131 5.999785 18 H 1.799408 2.698009 4.661451 5.103740 4.872674 19 H 2.098635 4.227020 3.454436 1.795857 4.603267 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183171 2.492398 0.000000 14 H 1.088352 4.305870 2.457891 0.000000 15 S 5.238098 4.368705 5.824138 6.185586 0.000000 16 O 4.890769 4.977809 5.985746 5.766488 1.412384 17 O 6.433438 4.940119 6.791344 7.427903 1.411786 18 H 4.040230 5.612008 5.931797 4.760100 4.393128 19 H 4.925941 3.718452 5.562494 6.008937 2.889416 16 17 18 19 16 O 0.000000 17 O 2.604750 0.000000 18 H 3.314265 5.409437 0.000000 19 H 3.195579 3.063835 3.735450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428489 0.6174188 0.5509393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9766862291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114097355342E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615921 0.000140591 0.000472613 2 6 -0.000407129 0.000077949 0.000288761 3 6 -0.000239839 0.000109853 0.000236052 4 6 -0.000321551 0.000214070 0.000440122 5 1 -0.000047561 -0.000012785 0.000024756 6 1 -0.000054872 0.000019102 0.000047567 7 6 -0.000392831 -0.000060952 0.000183230 8 6 0.000017027 0.000041087 -0.000002356 9 1 -0.000019248 0.000021320 0.000041314 10 6 0.000069532 -0.000070617 -0.000161278 11 6 -0.000139476 -0.000112059 -0.000030641 12 1 0.000014416 0.000009588 -0.000005476 13 1 0.000028304 -0.000004317 -0.000027541 14 1 -0.000007886 -0.000017236 -0.000009101 15 16 0.001223411 0.000063705 -0.000893430 16 8 0.001056969 0.000155837 -0.000532977 17 8 -0.000060281 -0.000604126 -0.000165386 18 1 -0.000065774 0.000004597 0.000051149 19 1 -0.000037291 0.000024393 0.000042622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223411 RMS 0.000317698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007070648 at pt 71 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 5.91982 # 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 -0.298247 1.840937 1.146517 2 6 0 -1.069508 0.857590 0.651109 3 6 0 -0.713887 -0.580620 0.769942 4 6 0 0.388867 -1.007911 1.411272 5 1 0 -2.561302 2.248108 -0.137852 6 1 0 0.633487 1.673907 1.668203 7 6 0 -2.312500 1.188661 -0.064978 8 6 0 -1.623026 -1.550968 0.136506 9 1 0 0.659978 -2.050139 1.498778 10 6 0 -2.745386 -1.168203 -0.502933 11 6 0 -3.100982 0.241404 -0.608416 12 1 0 -1.347716 -2.601807 0.223848 13 1 0 -3.422108 -1.889245 -0.959979 14 1 0 -4.018710 0.488397 -1.138802 15 16 0 2.133348 -0.138753 -0.749111 16 8 0 1.710642 1.208045 -0.780564 17 8 0 3.234026 -0.821537 -0.188244 18 1 0 -0.535520 2.890521 1.042699 19 1 0 1.065383 -0.359490 1.949083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344337 0.000000 3 C 2.485660 1.486282 0.000000 4 C 2.942475 2.486926 1.345344 0.000000 5 H 2.633782 2.186652 3.498390 4.658857 0.000000 6 H 1.080825 2.145005 2.775821 2.705181 3.714595 7 C 2.439344 1.472215 2.526461 3.781749 1.090707 8 C 3.778913 2.524352 1.472871 2.442878 3.922832 9 H 4.022780 3.487773 2.139672 1.080462 5.615170 10 C 4.214748 2.871275 2.468289 3.676060 3.440691 11 C 3.673366 2.468395 2.876424 4.221253 2.130621 12 H 4.657325 3.496767 2.187499 2.639356 5.012514 13 H 5.301895 3.959222 3.469810 4.574179 4.305180 14 H 4.570984 3.469565 3.963326 5.307406 2.494499 15 S 3.664046 3.634776 3.257225 2.909622 5.301931 16 O 2.854790 3.146702 3.388470 3.385512 4.443457 17 O 4.620315 4.695145 4.069666 3.269268 6.558283 18 H 1.081065 2.138058 3.486406 4.023445 2.431088 19 H 2.710255 2.779169 2.145945 1.080447 4.930285 6 7 8 9 10 6 H 0.000000 7 C 3.452277 0.000000 8 C 4.223478 2.832231 0.000000 9 H 3.727993 4.665917 2.705008 0.000000 10 C 4.920184 2.435981 1.347250 4.047365 0.000000 11 C 4.602316 1.346968 2.439643 4.882239 1.457590 12 H 4.928799 3.921973 1.089811 2.441438 2.130003 13 H 6.004269 3.392015 2.133871 4.768103 1.089379 14 H 5.561263 2.134156 3.394808 5.940633 2.184035 15 S 3.373237 4.689949 4.109624 3.298063 4.992235 16 O 2.715465 4.086332 4.423404 4.112792 5.057649 17 O 4.054189 5.900851 4.922244 3.313794 5.997714 18 H 1.799438 2.698321 4.661617 5.103660 4.872959 19 H 2.097649 4.226501 3.454360 1.795946 4.603082 11 12 13 14 15 11 C 0.000000 12 H 3.442449 0.000000 13 H 2.183206 2.492448 0.000000 14 H 1.088366 4.305855 2.457864 0.000000 15 S 5.250002 4.373910 5.828531 6.196207 0.000000 16 O 4.910779 4.987721 5.997542 5.785473 1.411925 17 O 6.437291 4.932701 6.785256 7.431128 1.411474 18 H 4.040494 5.612116 5.932055 4.760437 4.417005 19 H 4.925492 3.718530 5.562407 6.008490 2.910245 16 17 18 19 16 O 0.000000 17 O 2.605905 0.000000 18 H 3.346678 5.431765 0.000000 19 H 3.213175 3.079719 3.734567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334517 0.6141028 0.5488218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6295668890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000487 0.000130 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115619187095E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576722 0.000129351 0.000436722 2 6 -0.000379427 0.000072829 0.000266869 3 6 -0.000221789 0.000102889 0.000217048 4 6 -0.000295586 0.000201334 0.000401871 5 1 -0.000044075 -0.000012319 0.000022170 6 1 -0.000052136 0.000017782 0.000044629 7 6 -0.000365140 -0.000058995 0.000165793 8 6 0.000018488 0.000039296 -0.000001515 9 1 -0.000017197 0.000020207 0.000037210 10 6 0.000063660 -0.000066182 -0.000143383 11 6 -0.000131271 -0.000106461 -0.000025093 12 1 0.000013793 0.000009438 -0.000005067 13 1 0.000026251 -0.000003865 -0.000024408 14 1 -0.000007504 -0.000016347 -0.000007939 15 16 0.001139288 0.000057692 -0.000831671 16 8 0.001000733 0.000147871 -0.000482770 17 8 -0.000074843 -0.000561112 -0.000156886 18 1 -0.000061292 0.000004070 0.000046534 19 1 -0.000035232 0.000022525 0.000039887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139288 RMS 0.000296075 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007523502 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 6.18893 # 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 -0.310780 1.843820 1.156122 2 6 0 -1.077724 0.859179 0.656870 3 6 0 -0.718521 -0.578340 0.774727 4 6 0 0.382459 -1.003547 1.420144 5 1 0 -2.572678 2.246338 -0.132137 6 1 0 0.620471 1.678364 1.679158 7 6 0 -2.320302 1.187609 -0.061333 8 6 0 -1.622657 -1.550254 0.136422 9 1 0 0.655786 -2.045133 1.508122 10 6 0 -2.744034 -1.169752 -0.506007 11 6 0 -3.104072 0.238960 -0.609084 12 1 0 -1.344189 -2.600383 0.222404 13 1 0 -3.416764 -1.891896 -0.967141 14 1 0 -4.021310 0.484067 -1.141217 15 16 0 2.142263 -0.138039 -0.756098 16 8 0 1.727002 1.210609 -0.788365 17 8 0 3.233513 -0.831286 -0.190399 18 1 0 -0.551366 2.892844 1.054720 19 1 0 1.056926 -0.353346 1.958319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344237 0.000000 3 C 2.485674 1.486398 0.000000 4 C 2.942412 2.486859 1.345185 0.000000 5 H 2.633973 2.186694 3.498443 4.658773 0.000000 6 H 1.080820 2.144761 2.775538 2.704882 3.714779 7 C 2.439465 1.472305 2.526513 3.781647 1.090695 8 C 3.778962 2.524518 1.472926 2.442810 3.922853 9 H 4.022699 3.487795 2.139643 1.080439 5.615171 10 C 4.214856 2.871486 2.468349 3.675954 3.440758 11 C 3.673419 2.468481 2.876415 4.221077 2.130593 12 H 4.657328 3.496903 2.187505 2.639276 5.012543 13 H 5.301977 3.959411 3.469877 4.574099 4.305194 14 H 4.571075 3.469658 3.963327 5.307235 2.494469 15 S 3.688059 3.655029 3.274351 2.929513 5.320268 16 O 2.886961 3.174696 3.409425 3.404085 4.471087 17 O 4.640186 4.707685 4.076031 3.279030 6.571683 18 H 1.081025 2.138020 3.486467 4.023360 2.431522 19 H 2.709553 2.778617 2.145629 1.080416 4.929745 6 7 8 9 10 6 H 0.000000 7 C 3.452288 0.000000 8 C 4.223226 2.832262 0.000000 9 H 3.727590 4.665930 2.705137 0.000000 10 C 4.920021 2.436069 1.347213 4.047441 0.000000 11 C 4.602190 1.346945 2.439602 4.882230 1.457642 12 H 4.928458 3.922012 1.089820 2.441572 2.129989 13 H 6.004075 3.392059 2.133867 4.768235 1.089359 14 H 5.561204 2.134139 3.394755 5.940629 2.184042 15 S 3.397888 4.706859 4.118927 3.312599 5.000287 16 O 2.744426 4.112150 4.438222 4.125677 5.073067 17 O 4.076957 5.910791 4.919971 3.317089 5.995435 18 H 1.799468 2.698617 4.661765 5.103567 4.873227 19 H 2.096728 4.226014 3.454282 1.796033 4.602903 11 12 13 14 15 11 C 0.000000 12 H 3.442445 0.000000 13 H 2.183238 2.492496 0.000000 14 H 1.088378 4.305841 2.457840 0.000000 15 S 5.261917 4.379035 5.832952 6.206848 0.000000 16 O 4.931077 4.997752 6.009645 5.804779 1.411501 17 O 6.440940 4.924984 6.778968 7.434155 1.411181 18 H 4.040749 5.612206 5.932298 4.760762 4.440828 19 H 4.925067 3.718592 5.562315 6.008066 2.931275 16 17 18 19 16 O 0.000000 17 O 2.607005 0.000000 18 H 3.379029 5.453877 0.000000 19 H 3.230980 3.095634 3.733743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7242107 0.6108189 0.5467039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2862843477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117036922715E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539183 0.000118498 0.000403246 2 6 -0.000353404 0.000067663 0.000246901 3 6 -0.000205699 0.000095784 0.000200810 4 6 -0.000273179 0.000188520 0.000369263 5 1 -0.000040781 -0.000011839 0.000019822 6 1 -0.000049396 0.000016473 0.000041653 7 6 -0.000338879 -0.000057084 0.000149821 8 6 0.000018898 0.000037286 0.000000159 9 1 -0.000015545 0.000019084 0.000033798 10 6 0.000058502 -0.000062059 -0.000127667 11 6 -0.000122658 -0.000100874 -0.000021155 12 1 0.000013065 0.000009219 -0.000004545 13 1 0.000024394 -0.000003431 -0.000021662 14 1 -0.000006997 -0.000015459 -0.000007040 15 16 0.001063135 0.000053990 -0.000777013 16 8 0.000946530 0.000140252 -0.000436607 17 8 -0.000088400 -0.000520298 -0.000149520 18 1 -0.000057028 0.000003565 0.000042322 19 1 -0.000033376 0.000020710 0.000037415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063135 RMS 0.000276246 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008054084 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 6.45804 # 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 -0.323320 1.846675 1.165634 2 6 0 -1.085944 0.860737 0.662579 3 6 0 -0.723145 -0.576060 0.779489 4 6 0 0.376095 -0.999178 1.428930 5 1 0 -2.583972 2.244515 -0.126645 6 1 0 0.607328 1.682819 1.690233 7 6 0 -2.328062 1.186517 -0.057793 8 6 0 -1.622261 -1.549537 0.136381 9 1 0 0.651700 -2.040111 1.517270 10 6 0 -2.742702 -1.171313 -0.508951 11 6 0 -3.107168 0.236476 -0.609718 12 1 0 -1.340619 -2.598937 0.221019 13 1 0 -3.411471 -1.894562 -0.974054 14 1 0 -4.023924 0.479683 -1.143574 15 16 0 2.151164 -0.137300 -0.763137 16 8 0 1.743576 1.213263 -0.795932 17 8 0 3.232752 -0.841058 -0.192567 18 1 0 -0.567159 2.895121 1.066463 19 1 0 1.048377 -0.347243 1.967690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344148 0.000000 3 C 2.485681 1.486498 0.000000 4 C 2.942343 2.486792 1.345039 0.000000 5 H 2.634161 2.186733 3.498485 4.658685 0.000000 6 H 1.080815 2.144543 2.775274 2.704598 3.714962 7 C 2.439584 1.472387 2.526555 3.781543 1.090683 8 C 3.779003 2.524667 1.472976 2.442746 3.922869 9 H 4.022613 3.487811 2.139617 1.080419 5.615162 10 C 4.214961 2.871682 2.468403 3.675854 3.440819 11 C 3.673475 2.468560 2.876400 4.220906 2.130567 12 H 4.657322 3.497024 2.187508 2.639201 5.012566 13 H 5.302055 3.959585 3.469936 4.574024 4.305207 14 H 4.571168 3.469743 3.963321 5.307068 2.494441 15 S 3.712059 3.675270 3.291482 2.949383 5.338509 16 O 2.919077 3.202767 3.430501 3.422704 4.498788 17 O 4.659857 4.720012 4.082185 3.288577 6.584784 18 H 1.080986 2.137985 3.486515 4.023266 2.431939 19 H 2.708897 2.778104 2.145337 1.080391 4.929240 6 7 8 9 10 6 H 0.000000 7 C 3.452307 0.000000 8 C 4.222991 2.832288 0.000000 9 H 3.727210 4.665933 2.705257 0.000000 10 C 4.919876 2.436152 1.347180 4.047511 0.000000 11 C 4.602083 1.346925 2.439560 4.882214 1.457690 12 H 4.928135 3.922046 1.089828 2.441697 2.129977 13 H 6.003900 3.392102 2.133864 4.768358 1.089340 14 H 5.561160 2.134124 3.394703 5.940616 2.184049 15 S 3.422759 4.723713 4.128230 3.327062 5.008365 16 O 2.773546 4.138092 4.453216 4.138543 5.088738 17 O 4.099724 5.920462 4.917449 3.320106 5.992930 18 H 1.799496 2.698899 4.661897 5.103465 4.873479 19 H 2.095867 4.225559 3.454203 1.796116 4.602730 11 12 13 14 15 11 C 0.000000 12 H 3.442439 0.000000 13 H 2.183269 2.492543 0.000000 14 H 1.088391 4.305827 2.457819 0.000000 15 S 5.273832 4.384149 5.837410 6.217484 0.000000 16 O 4.951617 5.007925 6.022027 5.824350 1.411107 17 O 6.444352 4.917002 6.772465 7.436943 1.410907 18 H 4.040992 5.612280 5.932527 4.761074 4.464559 19 H 4.924664 3.718640 5.562221 6.007663 2.952563 16 17 18 19 16 O 0.000000 17 O 2.608050 0.000000 18 H 3.411254 5.475720 0.000000 19 H 3.249013 3.111600 3.732974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7151050 0.6075675 0.5445883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9468044047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118358463364E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503039 0.000108106 0.000371648 2 6 -0.000328941 0.000062456 0.000228570 3 6 -0.000191378 0.000088550 0.000186987 4 6 -0.000253990 0.000175692 0.000341616 5 1 -0.000037676 -0.000011359 0.000017701 6 1 -0.000046640 0.000015193 0.000038651 7 6 -0.000314031 -0.000055243 0.000135204 8 6 0.000018446 0.000035090 0.000002456 9 1 -0.000014237 0.000017946 0.000030983 10 6 0.000053983 -0.000058232 -0.000113885 11 6 -0.000113822 -0.000095333 -0.000018462 12 1 0.000012259 0.000008935 -0.000003940 13 1 0.000022722 -0.000003012 -0.000019256 14 1 -0.000006401 -0.000014576 -0.000006351 15 16 0.000994132 0.000052203 -0.000728496 16 8 0.000894305 0.000133071 -0.000393760 17 8 -0.000101027 -0.000481537 -0.000143307 18 1 -0.000052942 0.000003098 0.000038423 19 1 -0.000031724 0.000018952 0.000035219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994132 RMS 0.000258007 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008675614 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 6.72716 # 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 -0.335834 1.849488 1.175025 2 6 0 -1.094158 0.862254 0.668237 3 6 0 -0.727771 -0.573796 0.784257 4 6 0 0.369740 -0.994827 1.437687 5 1 0 -2.595162 2.242640 -0.121374 6 1 0 0.594112 1.687249 1.701360 7 6 0 -2.335766 1.185386 -0.054358 8 6 0 -1.621857 -1.548826 0.136403 9 1 0 0.647662 -2.035101 1.526309 10 6 0 -2.741386 -1.172888 -0.511775 11 6 0 -3.110251 0.233956 -0.610336 12 1 0 -1.337038 -2.597482 0.219731 13 1 0 -3.406222 -1.897237 -0.980744 14 1 0 -4.026522 0.475258 -1.145911 15 16 0 2.160061 -0.136514 -0.770252 16 8 0 1.760340 1.216011 -0.803244 17 8 0 3.231728 -0.850842 -0.194756 18 1 0 -0.582856 2.897342 1.077901 19 1 0 1.039716 -0.341205 1.977233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344068 0.000000 3 C 2.485683 1.486587 0.000000 4 C 2.942270 2.486725 1.344905 0.000000 5 H 2.634347 2.186770 3.498518 4.658595 0.000000 6 H 1.080810 2.144345 2.775028 2.704329 3.715143 7 C 2.439701 1.472463 2.526587 3.781440 1.090671 8 C 3.779038 2.524801 1.473020 2.442685 3.922880 9 H 4.022523 3.487821 2.139596 1.080400 5.615144 10 C 4.215060 2.871863 2.468452 3.675760 3.440876 11 C 3.673533 2.468631 2.876380 4.220740 2.130542 12 H 4.657310 3.497130 2.187510 2.639131 5.012585 13 H 5.302129 3.959744 3.469989 4.573953 4.305220 14 H 4.571262 3.469821 3.963309 5.306906 2.494415 15 S 3.736013 3.695501 3.308669 2.969334 5.356638 16 O 2.951065 3.230876 3.451705 3.441416 4.526513 17 O 4.679271 4.732098 4.088136 3.297967 6.597550 18 H 1.080950 2.137952 3.486550 4.023166 2.432339 19 H 2.708286 2.777626 2.145065 1.080370 4.928768 6 7 8 9 10 6 H 0.000000 7 C 3.452332 0.000000 8 C 4.222771 2.832309 0.000000 9 H 3.726848 4.665929 2.705369 0.000000 10 C 4.919746 2.436230 1.347149 4.047573 0.000000 11 C 4.601989 1.346907 2.439519 4.882191 1.457733 12 H 4.927827 3.922075 1.089836 2.441814 2.129967 13 H 6.003740 3.392143 2.133862 4.768470 1.089321 14 H 5.561127 2.134110 3.394652 5.940595 2.184053 15 S 3.447778 4.740504 4.137578 3.341582 5.016479 16 O 2.802712 4.164115 4.468391 4.151457 5.104638 17 O 4.122400 5.929834 4.914686 3.322941 5.990185 18 H 1.799522 2.699166 4.662012 5.103356 4.873715 19 H 2.095065 4.225130 3.454124 1.796196 4.602564 11 12 13 14 15 11 C 0.000000 12 H 3.442432 0.000000 13 H 2.183297 2.492590 0.000000 14 H 1.088402 4.305813 2.457801 0.000000 15 S 5.285736 4.389320 5.841914 6.228098 0.000000 16 O 4.972354 5.018262 6.034665 5.844135 1.410741 17 O 6.447495 4.908786 6.765730 7.439452 1.410649 18 H 4.041225 5.612338 5.932741 4.761373 4.488157 19 H 4.924282 3.718677 5.562125 6.007280 2.974179 16 17 18 19 16 O 0.000000 17 O 2.609046 0.000000 18 H 3.443276 5.497235 0.000000 19 H 3.267304 3.127648 3.732255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7061139 0.6043485 0.5424771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6110705665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119590865399E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468119 0.000098244 0.000341545 2 6 -0.000305936 0.000057206 0.000211613 3 6 -0.000178621 0.000081233 0.000175238 4 6 -0.000237730 0.000162918 0.000318342 5 1 -0.000034753 -0.000010885 0.000015789 6 1 -0.000043863 0.000013959 0.000035648 7 6 -0.000290589 -0.000053495 0.000121857 8 6 0.000017308 0.000032730 0.000005186 9 1 -0.000013242 0.000016792 0.000028695 10 6 0.000050012 -0.000054699 -0.000101798 11 6 -0.000104942 -0.000089881 -0.000016713 12 1 0.000011406 0.000008595 -0.000003283 13 1 0.000021221 -0.000002605 -0.000017143 14 1 -0.000005749 -0.000013703 -0.000005819 15 16 0.000931609 0.000051983 -0.000685261 16 8 0.000844077 0.000126395 -0.000353709 17 8 -0.000112813 -0.000444721 -0.000138248 18 1 -0.000049015 0.000002682 0.000034780 19 1 -0.000030262 0.000017252 0.000033280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931609 RMS 0.000241204 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009396106 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 6.99627 # 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 -0.348283 1.852247 1.184261 2 6 0 -1.102352 0.863722 0.673843 3 6 0 -0.732415 -0.571563 0.789058 4 6 0 0.363352 -0.990520 1.446480 5 1 0 -2.606229 2.240715 -0.116321 6 1 0 0.580881 1.691635 1.712465 7 6 0 -2.343398 1.184214 -0.051031 8 6 0 -1.621460 -1.548130 0.136509 9 1 0 0.643611 -2.030130 1.535331 10 6 0 -2.740084 -1.174476 -0.514490 11 6 0 -3.113303 0.231405 -0.610957 12 1 0 -1.333481 -2.596030 0.218573 13 1 0 -3.401012 -1.899918 -0.987237 14 1 0 -4.029077 0.470801 -1.148257 15 16 0 2.168966 -0.135662 -0.777466 16 8 0 1.777273 1.218858 -0.810276 17 8 0 3.230430 -0.860628 -0.196981 18 1 0 -0.598407 2.899500 1.088998 19 1 0 1.030913 -0.335258 1.986993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343998 0.000000 3 C 2.485679 1.486664 0.000000 4 C 2.942195 2.486658 1.344781 0.000000 5 H 2.634529 2.186805 3.498542 4.658502 0.000000 6 H 1.080805 2.144166 2.774796 2.704075 3.715322 7 C 2.439816 1.472533 2.526612 3.781337 1.090659 8 C 3.779065 2.524922 1.473059 2.442628 3.922887 9 H 4.022432 3.487826 2.139577 1.080384 5.615117 10 C 4.215154 2.872029 2.468496 3.675671 3.440929 11 C 3.673592 2.468696 2.876356 4.220578 2.130520 12 H 4.657289 3.497224 2.187510 2.639065 5.012599 13 H 5.302198 3.959890 3.470037 4.573884 4.305231 14 H 4.571355 3.469893 3.963293 5.306746 2.494391 15 S 3.759881 3.715722 3.325962 2.989475 5.374642 16 O 2.982843 3.258984 3.473041 3.460271 4.554213 17 O 4.698372 4.743913 4.093894 3.307260 6.609949 18 H 1.080915 2.137922 3.486575 4.023063 2.432723 19 H 2.707718 2.777181 2.144812 1.080352 4.928323 6 7 8 9 10 6 H 0.000000 7 C 3.452361 0.000000 8 C 4.222561 2.832326 0.000000 9 H 3.726507 4.665917 2.705471 0.000000 10 C 4.919627 2.436304 1.347121 4.047629 0.000000 11 C 4.601908 1.346891 2.439477 4.882162 1.457773 12 H 4.927532 3.922100 1.089844 2.441923 2.129959 13 H 6.003591 3.392182 2.133861 4.768572 1.089303 14 H 5.561104 2.134099 3.394603 5.940566 2.184057 15 S 3.472865 4.757228 4.147017 3.356300 5.024645 16 O 2.831801 4.190178 4.483750 4.164492 5.120747 17 O 4.144893 5.938875 4.911691 3.325698 5.987181 18 H 1.799546 2.699420 4.662112 5.103242 4.873935 19 H 2.094323 4.224727 3.454046 1.796272 4.602404 11 12 13 14 15 11 C 0.000000 12 H 3.442423 0.000000 13 H 2.183323 2.492636 0.000000 14 H 1.088413 4.305800 2.457784 0.000000 15 S 5.297625 4.394615 5.846474 6.238672 0.000000 16 O 4.993248 5.028787 6.047538 5.864088 1.410399 17 O 6.450338 4.900366 6.758745 7.441644 1.410405 18 H 4.041446 5.612382 5.932939 4.761658 4.511569 19 H 4.923919 3.718704 5.562029 6.006915 2.996203 16 17 18 19 16 O 0.000000 17 O 2.609992 0.000000 18 H 3.475004 5.518360 0.000000 19 H 3.285886 3.143823 3.731587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6972179 0.6011621 0.5403724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2790156048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120740579090E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434345 0.000088969 0.000312729 2 6 -0.000284302 0.000051938 0.000195795 3 6 -0.000167240 0.000073857 0.000165270 4 6 -0.000224135 0.000150281 0.000298901 5 1 -0.000032011 -0.000010421 0.000014067 6 1 -0.000041073 0.000012780 0.000032673 7 6 -0.000268528 -0.000051849 0.000109677 8 6 0.000015650 0.000030243 0.000008163 9 1 -0.000012519 0.000015622 0.000026862 10 6 0.000046498 -0.000051449 -0.000091169 11 6 -0.000096202 -0.000084574 -0.000015623 12 1 0.000010529 0.000008207 -0.000002607 13 1 0.000019871 -0.000002211 -0.000015282 14 1 -0.000005069 -0.000012850 -0.000005403 15 16 0.000875014 0.000053024 -0.000646542 16 8 0.000795931 0.000120268 -0.000316124 17 8 -0.000123843 -0.000409774 -0.000134330 18 1 -0.000045231 0.000002328 0.000031345 19 1 -0.000028995 0.000015610 0.000031598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875014 RMS 0.000225721 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010227817 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.26538 # 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 -0.360627 1.854941 1.193304 2 6 0 -1.110512 0.865129 0.679393 3 6 0 -0.737092 -0.569378 0.793918 4 6 0 0.356888 -0.986284 1.455373 5 1 0 -2.617153 2.238742 -0.111482 6 1 0 0.567694 1.695959 1.723469 7 6 0 -2.350946 1.183000 -0.047812 8 6 0 -1.621088 -1.547460 0.136714 9 1 0 0.639479 -2.025230 1.544429 10 6 0 -2.738792 -1.176079 -0.517106 11 6 0 -3.116310 0.228827 -0.611594 12 1 0 -1.329977 -2.594596 0.217572 13 1 0 -3.395834 -1.902599 -0.993556 14 1 0 -4.031567 0.466324 -1.150635 15 16 0 2.177892 -0.134722 -0.784802 16 8 0 1.794354 1.221814 -0.817001 17 8 0 3.228841 -0.870407 -0.199254 18 1 0 -0.613755 2.901587 1.099704 19 1 0 1.021934 -0.329427 1.997021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343935 0.000000 3 C 2.485671 1.486732 0.000000 4 C 2.942120 2.486593 1.344666 0.000000 5 H 2.634707 2.186838 3.498559 4.658406 0.000000 6 H 1.080800 2.144003 2.774578 2.703838 3.715496 7 C 2.439927 1.472597 2.526630 3.781233 1.090647 8 C 3.779084 2.525029 1.473095 2.442574 3.922890 9 H 4.022341 3.487827 2.139561 1.080369 5.615082 10 C 4.215241 2.872183 2.468536 3.675586 3.440978 11 C 3.673648 2.468755 2.876329 4.220421 2.130499 12 H 4.657260 3.497305 2.187509 2.639002 5.012609 13 H 5.302259 3.960022 3.470079 4.573818 4.305241 14 H 4.571445 3.469958 3.963272 5.306589 2.494368 15 S 3.783614 3.735930 3.343413 3.009916 5.392508 16 O 3.014319 3.287045 3.494517 3.479323 4.581844 17 O 4.717098 4.755428 4.099468 3.316524 6.621945 18 H 1.080881 2.137894 3.486591 4.022958 2.433093 19 H 2.707194 2.776767 2.144576 1.080337 4.927903 6 7 8 9 10 6 H 0.000000 7 C 3.452393 0.000000 8 C 4.222359 2.832340 0.000000 9 H 3.726185 4.665899 2.705566 0.000000 10 C 4.919515 2.436374 1.347095 4.047678 0.000000 11 C 4.601834 1.346877 2.439436 4.882126 1.457809 12 H 4.927245 3.922121 1.089852 2.442025 2.129953 13 H 6.003449 3.392219 2.133860 4.768665 1.089285 14 H 5.561086 2.134088 3.394554 5.940529 2.184059 15 S 3.497935 4.773878 4.156593 3.371358 5.032878 16 O 2.860680 4.216239 4.499299 4.177724 5.137046 17 O 4.167109 5.947557 4.908470 3.328490 5.983904 18 H 1.799568 2.699660 4.662198 5.103127 4.874138 19 H 2.093645 4.224345 3.453970 1.796346 4.602250 11 12 13 14 15 11 C 0.000000 12 H 3.442414 0.000000 13 H 2.183347 2.492680 0.000000 14 H 1.088424 4.305787 2.457769 0.000000 15 S 5.309495 4.400099 5.851101 6.249197 0.000000 16 O 5.014263 5.039521 6.060626 5.884168 1.410081 17 O 6.452850 4.891768 6.751493 7.443487 1.410175 18 H 4.041654 5.612411 5.933120 4.761930 4.534736 19 H 4.923573 3.718725 5.561933 6.006565 3.018723 16 17 18 19 16 O 0.000000 17 O 2.610891 0.000000 18 H 3.506335 5.539024 0.000000 19 H 3.304799 3.160178 3.730966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883992 0.5980085 0.5382761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9505734293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121813647385E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.17D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401700 0.000080322 0.000285064 2 6 -0.000263985 0.000046682 0.000180969 3 6 -0.000157066 0.000066465 0.000156830 4 6 -0.000212962 0.000137869 0.000282801 5 1 -0.000029447 -0.000009967 0.000012521 6 1 -0.000038285 0.000011667 0.000029759 7 6 -0.000247831 -0.000050299 0.000098580 8 6 0.000013626 0.000027660 0.000011237 9 1 -0.000012039 0.000014441 0.000025427 10 6 0.000043355 -0.000048483 -0.000081799 11 6 -0.000087749 -0.000079468 -0.000014981 12 1 0.000009648 0.000007780 -0.000001936 13 1 0.000018658 -0.000001833 -0.000013641 14 1 -0.000004392 -0.000012023 -0.000005065 15 16 0.000823867 0.000055062 -0.000611658 16 8 0.000750002 0.000114703 -0.000280830 17 8 -0.000134193 -0.000376647 -0.000131523 18 1 -0.000041593 0.000002042 0.000028097 19 1 -0.000027915 0.000014027 0.000030149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823867 RMS 0.000211475 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011180208 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.53449 # 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 -0.372820 1.857559 1.202107 2 6 0 -1.118623 0.866468 0.684878 3 6 0 -0.741816 -0.567258 0.798862 4 6 0 0.350304 -0.982147 1.464431 5 1 0 -2.627915 2.236720 -0.106854 6 1 0 0.554617 1.700202 1.734290 7 6 0 -2.358394 1.181741 -0.044702 8 6 0 -1.620755 -1.546825 0.137033 9 1 0 0.635196 -2.020431 1.553700 10 6 0 -2.737510 -1.177698 -0.519629 11 6 0 -3.119258 0.226223 -0.612256 12 1 0 -1.326553 -2.593193 0.216750 13 1 0 -3.390686 -1.905279 -0.999722 14 1 0 -4.033973 0.461835 -1.153061 15 16 0 2.186848 -0.133672 -0.792280 16 8 0 1.811562 1.224887 -0.823386 17 8 0 3.226948 -0.880170 -0.201593 18 1 0 -0.628840 2.903597 1.109964 19 1 0 1.012738 -0.323743 2.007375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343878 0.000000 3 C 2.485659 1.486790 0.000000 4 C 2.942048 2.486528 1.344560 0.000000 5 H 2.634881 2.186869 3.498569 4.658307 0.000000 6 H 1.080795 2.143854 2.774372 2.703620 3.715666 7 C 2.440034 1.472657 2.526643 3.781129 1.090635 8 C 3.779094 2.525125 1.473127 2.442523 3.922890 9 H 4.022252 3.487824 2.139545 1.080355 5.615039 10 C 4.215319 2.872324 2.468572 3.675504 3.441023 11 C 3.673703 2.468807 2.876299 4.220266 2.130480 12 H 4.657223 3.497375 2.187506 2.638944 5.012616 13 H 5.302312 3.960143 3.470118 4.573755 4.305251 14 H 4.571532 3.470017 3.963248 5.306433 2.494346 15 S 3.807161 3.756117 3.361072 3.030767 5.410223 16 O 3.045393 3.315013 3.516136 3.498626 4.609358 17 O 4.735384 4.766610 4.104865 3.325827 6.633507 18 H 1.080848 2.137868 3.486600 4.022856 2.433449 19 H 2.706714 2.776382 2.144356 1.080325 4.927503 6 7 8 9 10 6 H 0.000000 7 C 3.452426 0.000000 8 C 4.222163 2.832352 0.000000 9 H 3.725884 4.665873 2.705653 0.000000 10 C 4.919406 2.436439 1.347072 4.047720 0.000000 11 C 4.601766 1.346865 2.439395 4.882084 1.457842 12 H 4.926964 3.922140 1.089860 2.442120 2.129948 13 H 6.003310 3.392253 2.133860 4.768747 1.089267 14 H 5.561071 2.134079 3.394507 5.940483 2.184060 15 S 3.522900 4.790450 4.166349 3.386902 5.041194 16 O 2.889211 4.242257 4.515040 4.191236 5.153517 17 O 4.188952 5.955850 4.905030 3.331431 5.980337 18 H 1.799587 2.699888 4.662268 5.103013 4.874323 19 H 2.093037 4.223983 3.453895 1.796416 4.602102 11 12 13 14 15 11 C 0.000000 12 H 3.442404 0.000000 13 H 2.183370 2.492725 0.000000 14 H 1.088433 4.305775 2.457754 0.000000 15 S 5.321343 4.405834 5.855810 6.259665 0.000000 16 O 5.035364 5.050484 6.073912 5.904338 1.409783 17 O 6.455005 4.883015 6.743956 7.444948 1.409957 18 H 4.041850 5.612427 5.933283 4.762186 4.557591 19 H 4.923242 3.718740 5.561837 6.006228 3.041829 16 17 18 19 16 O 0.000000 17 O 2.611745 0.000000 18 H 3.537156 5.559153 0.000000 19 H 3.324091 3.176772 3.730395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6796418 0.5948879 0.5361898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6256935292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122815854527E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370235 0.000072333 0.000258536 2 6 -0.000244926 0.000041467 0.000167009 3 6 -0.000147941 0.000059112 0.000149714 4 6 -0.000203986 0.000125770 0.000269579 5 1 -0.000027055 -0.000009525 0.000011137 6 1 -0.000035520 0.000010628 0.000026939 7 6 -0.000228487 -0.000048850 0.000088485 8 6 0.000011352 0.000025014 0.000014274 9 1 -0.000011769 0.000013257 0.000024333 10 6 0.000040522 -0.000045809 -0.000073503 11 6 -0.000079709 -0.000074601 -0.000014613 12 1 0.000008784 0.000007327 -0.000001292 13 1 0.000017564 -0.000001473 -0.000012190 14 1 -0.000003741 -0.000011229 -0.000004774 15 16 0.000777726 0.000057864 -0.000580018 16 8 0.000706457 0.000109688 -0.000247765 17 8 -0.000143923 -0.000345307 -0.000129777 18 1 -0.000038099 0.000001824 0.000025021 19 1 -0.000027016 0.000012509 0.000028906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777726 RMS 0.000198403 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 64 Maximum DWI gradient std dev = 0.012265904 at pt 143 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.80359 # 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 -0.384813 1.860090 1.210621 2 6 0 -1.126666 0.867727 0.690290 3 6 0 -0.746601 -0.565220 0.803913 4 6 0 0.343552 -0.978136 1.473719 5 1 0 -2.638495 2.234651 -0.102436 6 1 0 0.541716 1.704349 1.744846 7 6 0 -2.365728 1.180437 -0.041703 8 6 0 -1.620475 -1.546238 0.137477 9 1 0 0.630691 -2.015767 1.563236 10 6 0 -2.736239 -1.179333 -0.522066 11 6 0 -3.122137 0.223598 -0.612950 12 1 0 -1.323236 -2.591836 0.216127 13 1 0 -3.385566 -1.907952 -1.005753 14 1 0 -4.036283 0.457343 -1.155543 15 16 0 2.195845 -0.132490 -0.799914 16 8 0 1.828876 1.228087 -0.829403 17 8 0 3.224738 -0.889907 -0.204016 18 1 0 -0.643595 2.905524 1.119715 19 1 0 1.003284 -0.318235 2.018113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343828 0.000000 3 C 2.485644 1.486841 0.000000 4 C 2.941983 2.486466 1.344460 0.000000 5 H 2.635051 2.186898 3.498572 4.658204 0.000000 6 H 1.080790 2.143717 2.774178 2.703425 3.715833 7 C 2.440137 1.472711 2.526649 3.781024 1.090622 8 C 3.779096 2.525208 1.473156 2.442475 3.922887 9 H 4.022169 3.487818 2.139530 1.080342 5.614987 10 C 4.215388 2.872453 2.468605 3.675425 3.441065 11 C 3.673752 2.468854 2.876266 4.220113 2.130462 12 H 4.657176 3.497434 2.187503 2.638891 5.012620 13 H 5.302355 3.960251 3.470152 4.573692 4.305259 14 H 4.571614 3.470070 3.963219 5.306277 2.494327 15 S 3.830459 3.776271 3.378981 3.052133 5.427769 16 O 3.075962 3.342836 3.537903 3.518235 4.636707 17 O 4.753161 4.777424 4.110095 3.335238 6.644598 18 H 1.080817 2.137844 3.486603 4.022759 2.433793 19 H 2.706281 2.776024 2.144151 1.080315 4.927120 6 7 8 9 10 6 H 0.000000 7 C 3.452459 0.000000 8 C 4.221969 2.832360 0.000000 9 H 3.725609 4.665841 2.705733 0.000000 10 C 4.919299 2.436502 1.347050 4.047754 0.000000 11 C 4.601700 1.346855 2.439354 4.882033 1.457873 12 H 4.926686 3.922156 1.089868 2.442209 2.129945 13 H 6.003171 3.392286 2.133860 4.768820 1.089249 14 H 5.561057 2.134070 3.394461 5.940427 2.184060 15 S 3.547665 4.806934 4.176324 3.403075 5.049607 16 O 2.917253 4.268190 4.530977 4.205110 5.170145 17 O 4.210325 5.963722 4.901375 3.334639 5.976468 18 H 1.799603 2.700103 4.662324 5.102902 4.874490 19 H 2.092503 4.223637 3.453823 1.796483 4.601959 11 12 13 14 15 11 C 0.000000 12 H 3.442394 0.000000 13 H 2.183390 2.492768 0.000000 14 H 1.088442 4.305763 2.457741 0.000000 15 S 5.333169 4.411876 5.860613 6.270071 0.000000 16 O 5.056519 5.061694 6.087384 5.924567 1.409505 17 O 6.456775 4.874130 6.736120 7.446000 1.409750 18 H 4.042032 5.612427 5.933427 4.762427 4.580057 19 H 4.922923 3.718751 5.561742 6.005901 3.065613 16 17 18 19 16 O 0.000000 17 O 2.612554 0.000000 18 H 3.567348 5.578670 0.000000 19 H 3.343809 3.193669 3.729873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6709327 0.5918013 0.5341153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3043559386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000481 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123752819810E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340027 0.000065009 0.000233180 2 6 -0.000227110 0.000036336 0.000153867 3 6 -0.000139712 0.000051847 0.000143715 4 6 -0.000196974 0.000114088 0.000258800 5 1 -0.000024834 -0.000009094 0.000009898 6 1 -0.000032799 0.000009666 0.000024232 7 6 -0.000210475 -0.000047489 0.000079334 8 6 0.000008943 0.000022344 0.000017212 9 1 -0.000011675 0.000012079 0.000023516 10 6 0.000037944 -0.000043408 -0.000066150 11 6 -0.000072172 -0.000070031 -0.000014393 12 1 0.000007952 0.000006856 -0.000000687 13 1 0.000016579 -0.000001136 -0.000010909 14 1 -0.000003132 -0.000010477 -0.000004518 15 16 0.000736180 0.000061237 -0.000551098 16 8 0.000665446 0.000105177 -0.000216943 17 8 -0.000153082 -0.000315733 -0.000129014 18 1 -0.000034758 0.000001672 0.000022112 19 1 -0.000026293 0.000011056 0.000027847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736180 RMS 0.000186456 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 63 Maximum DWI gradient std dev = 0.013487835 at pt 143 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.07269 # 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 -0.396556 1.862524 1.218794 2 6 0 -1.134622 0.868898 0.695615 3 6 0 -0.751460 -0.563281 0.809090 4 6 0 0.336589 -0.974282 1.483296 5 1 0 -2.648872 2.232535 -0.098223 6 1 0 0.529058 1.708385 1.755056 7 6 0 -2.372934 1.179084 -0.038818 8 6 0 -1.620261 -1.545709 0.138056 9 1 0 0.625894 -2.011271 1.573124 10 6 0 -2.734978 -1.180988 -0.524421 11 6 0 -3.124939 0.220953 -0.613679 12 1 0 -1.320047 -2.590538 0.215714 13 1 0 -3.380473 -1.910615 -1.011664 14 1 0 -4.038485 0.452859 -1.158083 15 16 0 2.204891 -0.131154 -0.807715 16 8 0 1.846276 1.231424 -0.835021 17 8 0 3.222197 -0.899607 -0.206540 18 1 0 -0.657950 2.907363 1.128891 19 1 0 0.993530 -0.312937 2.029293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343782 0.000000 3 C 2.485628 1.486885 0.000000 4 C 2.941926 2.486406 1.344368 0.000000 5 H 2.635217 2.186924 3.498568 4.658095 0.000000 6 H 1.080785 2.143592 2.773995 2.703258 3.715994 7 C 2.440235 1.472761 2.526651 3.780916 1.090610 8 C 3.779087 2.525281 1.473183 2.442429 3.922881 9 H 4.022094 3.487808 2.139515 1.080330 5.614925 10 C 4.215446 2.872571 2.468635 3.675348 3.441105 11 C 3.673797 2.468896 2.876230 4.219960 2.130445 12 H 4.657120 3.497482 2.187500 2.638842 5.012621 13 H 5.302385 3.960347 3.470183 4.573631 4.305266 14 H 4.571690 3.470117 3.963187 5.306118 2.494309 15 S 3.853442 3.796374 3.397176 3.074109 5.445128 16 O 3.105920 3.370464 3.559818 3.538204 4.663844 17 O 4.770358 4.787835 4.115163 3.344825 6.655185 18 H 1.080786 2.137822 3.486601 4.022670 2.434126 19 H 2.705897 2.775691 2.143959 1.080307 4.926748 6 7 8 9 10 6 H 0.000000 7 C 3.452492 0.000000 8 C 4.221776 2.832366 0.000000 9 H 3.725361 4.665800 2.705805 0.000000 10 C 4.919190 2.436561 1.347030 4.047780 0.000000 11 C 4.601636 1.346845 2.439314 4.881974 1.457901 12 H 4.926409 3.922169 1.089875 2.442293 2.129944 13 H 6.003028 3.392316 2.133860 4.768882 1.089231 14 H 5.561041 2.134062 3.394416 5.940359 2.184059 15 S 3.572131 4.823319 4.186554 3.420010 5.058134 16 O 2.944666 4.293997 4.547112 4.219427 5.186916 17 O 4.231133 5.971145 4.897509 3.338232 5.972283 18 H 1.799616 2.700307 4.662365 5.102799 4.874639 19 H 2.092053 4.223304 3.453753 1.796548 4.601820 11 12 13 14 15 11 C 0.000000 12 H 3.442384 0.000000 13 H 2.183409 2.492812 0.000000 14 H 1.088450 4.305751 2.457728 0.000000 15 S 5.344971 4.418276 5.865524 6.280412 0.000000 16 O 5.077698 5.073168 6.101026 5.944825 1.409245 17 O 6.458138 4.865133 6.727973 7.446617 1.409554 18 H 4.042200 5.612412 5.933551 4.762653 4.602053 19 H 4.922614 3.718760 5.561646 6.005580 3.090155 16 17 18 19 16 O 0.000000 17 O 2.613320 0.000000 18 H 3.596786 5.597494 0.000000 19 H 3.364004 3.210933 3.729402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6622621 0.5887498 0.5320547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9865867067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124630032715E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311175 0.000058348 0.000209050 2 6 -0.000210495 0.000031322 0.000141517 3 6 -0.000132252 0.000044731 0.000138701 4 6 -0.000191676 0.000102923 0.000250011 5 1 -0.000022777 -0.000008673 0.000008792 6 1 -0.000030147 0.000008783 0.000021673 7 6 -0.000193772 -0.000046213 0.000071046 8 6 0.000006498 0.000019687 0.000019955 9 1 -0.000011736 0.000010919 0.000022935 10 6 0.000035590 -0.000041283 -0.000059605 11 6 -0.000065213 -0.000065780 -0.000014228 12 1 0.000007155 0.000006378 -0.000000125 13 1 0.000015684 -0.000000825 -0.000009767 14 1 -0.000002572 -0.000009768 -0.000004285 15 16 0.000698744 0.000065001 -0.000524406 16 8 0.000627144 0.000101106 -0.000188407 17 8 -0.000161686 -0.000287907 -0.000129161 18 1 -0.000031581 0.000001578 0.000019370 19 1 -0.000025732 0.000009673 0.000026935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698744 RMS 0.000175580 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014848584 at pt 143 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.34179 # 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 -0.407997 1.864853 1.226576 2 6 0 -1.142470 0.869971 0.700840 3 6 0 -0.756402 -0.561459 0.814409 4 6 0 0.329375 -0.970611 1.493213 5 1 0 -2.659024 2.230375 -0.094216 6 1 0 0.516708 1.712296 1.764844 7 6 0 -2.379996 1.177682 -0.036048 8 6 0 -1.620126 -1.545249 0.138777 9 1 0 0.620740 -2.006976 1.583444 10 6 0 -2.733731 -1.182664 -0.526697 11 6 0 -3.127655 0.218291 -0.614445 12 1 0 -1.317006 -2.589314 0.215522 13 1 0 -3.375412 -1.913267 -1.017464 14 1 0 -4.040575 0.448389 -1.160680 15 16 0 2.213988 -0.129646 -0.815687 16 8 0 1.863741 1.234909 -0.840217 17 8 0 3.219313 -0.909257 -0.209186 18 1 0 -0.671835 2.909111 1.137427 19 1 0 0.983439 -0.307877 2.040965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343741 0.000000 3 C 2.485610 1.486922 0.000000 4 C 2.941882 2.486348 1.344281 0.000000 5 H 2.635379 2.186950 3.498558 4.657979 0.000000 6 H 1.080780 2.143476 2.773824 2.703122 3.716152 7 C 2.440329 1.472807 2.526647 3.780806 1.090597 8 C 3.779068 2.525343 1.473207 2.442387 3.922872 9 H 4.022029 3.487797 2.139499 1.080318 5.614850 10 C 4.215492 2.872677 2.468662 3.675272 3.441142 11 C 3.673835 2.468931 2.876191 4.219806 2.130430 12 H 4.657052 3.497520 2.187496 2.638799 5.012619 13 H 5.302401 3.960431 3.470210 4.573570 4.305272 14 H 4.571760 3.470158 3.963150 5.305956 2.494294 15 S 3.876038 3.816399 3.415683 3.096774 5.462276 16 O 3.135164 3.397844 3.581881 3.558580 4.690722 17 O 4.786907 4.797807 4.120075 3.354649 6.665235 18 H 1.080755 2.137802 3.486595 4.022592 2.434451 19 H 2.705564 2.775383 2.143779 1.080300 4.926384 6 7 8 9 10 6 H 0.000000 7 C 3.452523 0.000000 8 C 4.221581 2.832370 0.000000 9 H 3.725146 4.665749 2.705870 0.000000 10 C 4.919076 2.436617 1.347012 4.047798 0.000000 11 C 4.601570 1.346837 2.439275 4.881905 1.457927 12 H 4.926129 3.922179 1.089882 2.442374 2.129944 13 H 6.002878 3.392344 2.133861 4.768935 1.089214 14 H 5.561023 2.134055 3.394371 5.940277 2.184058 15 S 3.596199 4.839590 4.197066 3.437824 5.066783 16 O 2.971319 4.319637 4.563445 4.234265 5.203817 17 O 4.251283 5.978089 4.893437 3.342318 5.967772 18 H 1.799626 2.700500 4.662389 5.102704 4.874767 19 H 2.091693 4.222980 3.453687 1.796611 4.601684 11 12 13 14 15 11 C 0.000000 12 H 3.442374 0.000000 13 H 2.183426 2.492855 0.000000 14 H 1.088458 4.305739 2.457716 0.000000 15 S 5.356744 4.425073 5.870554 6.290683 0.000000 16 O 5.098874 5.084920 6.114830 5.965086 1.409001 17 O 6.459071 4.856043 6.719505 7.446778 1.409367 18 H 4.042353 5.612381 5.933651 4.762862 4.623491 19 H 4.922311 3.718769 5.561551 6.005263 3.115523 16 17 18 19 16 O 0.000000 17 O 2.614043 0.000000 18 H 3.625352 5.615544 0.000000 19 H 3.384720 3.228618 3.728984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6536238 0.5857353 0.5300101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6724636982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125452831794E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283798 0.000052317 0.000186234 2 6 -0.000195049 0.000026485 0.000129939 3 6 -0.000125406 0.000037835 0.000134505 4 6 -0.000187846 0.000092370 0.000242779 5 1 -0.000020884 -0.000008262 0.000007808 6 1 -0.000027584 0.000007978 0.000019268 7 6 -0.000178341 -0.000045007 0.000063579 8 6 0.000004072 0.000017071 0.000022498 9 1 -0.000011909 0.000009797 0.000022525 10 6 0.000033431 -0.000039421 -0.000053758 11 6 -0.000058849 -0.000061876 -0.000014076 12 1 0.000006411 0.000005899 0.000000380 13 1 0.000014877 -0.000000542 -0.000008756 14 1 -0.000002075 -0.000009110 -0.000004064 15 16 0.000664936 0.000068982 -0.000499493 16 8 0.000591637 0.000097408 -0.000162214 17 8 -0.000169730 -0.000261819 -0.000130098 18 1 -0.000028579 0.000001525 0.000016801 19 1 -0.000025314 0.000008369 0.000026142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664936 RMS 0.000165716 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016347821 at pt 143 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.61089 # 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 -0.419085 1.867069 1.233918 2 6 0 -1.150190 0.870939 0.705950 3 6 0 -0.761435 -0.559768 0.819878 4 6 0 0.321876 -0.967149 1.503511 5 1 0 -2.668933 2.228171 -0.090414 6 1 0 0.504731 1.716068 1.774137 7 6 0 -2.386900 1.176230 -0.033395 8 6 0 -1.620077 -1.544867 0.139645 9 1 0 0.615174 -2.002912 1.594258 10 6 0 -2.732500 -1.184363 -0.528895 11 6 0 -3.130281 0.215614 -0.615246 12 1 0 -1.314130 -2.588175 0.215554 13 1 0 -3.370384 -1.915904 -1.023162 14 1 0 -4.042548 0.443940 -1.163325 15 16 0 2.223135 -0.127948 -0.823825 16 8 0 1.881253 1.238548 -0.844973 17 8 0 3.216076 -0.918845 -0.211973 18 1 0 -0.685182 2.910765 1.145263 19 1 0 0.972975 -0.303084 2.053169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343704 0.000000 3 C 2.485592 1.486954 0.000000 4 C 2.941852 2.486292 1.344200 0.000000 5 H 2.635539 2.186973 3.498540 4.657853 0.000000 6 H 1.080774 2.143369 2.773664 2.703022 3.716307 7 C 2.440417 1.472849 2.526638 3.780690 1.090584 8 C 3.779037 2.525394 1.473229 2.442349 3.922861 9 H 4.021976 3.487782 2.139482 1.080308 5.614761 10 C 4.215524 2.872772 2.468686 3.675197 3.441176 11 C 3.673867 2.468961 2.876149 4.219650 2.130417 12 H 4.656970 3.497548 2.187491 2.638764 5.012614 13 H 5.302402 3.960503 3.470233 4.573510 4.305277 14 H 4.571822 3.470195 3.963108 5.305787 2.494280 15 S 3.898169 3.836314 3.434513 3.120182 5.479189 16 O 3.163602 3.424930 3.604090 3.579403 4.717299 17 O 4.802741 4.807306 4.124833 3.364761 6.674715 18 H 1.080726 2.137783 3.486587 4.022527 2.434769 19 H 2.705285 2.775097 2.143612 1.080295 4.926022 6 7 8 9 10 6 H 0.000000 7 C 3.452553 0.000000 8 C 4.221382 2.832372 0.000000 9 H 3.724966 4.665688 2.705929 0.000000 10 C 4.918956 2.436670 1.346995 4.047805 0.000000 11 C 4.601502 1.346829 2.439236 4.881824 1.457951 12 H 4.925845 3.922188 1.089889 2.442452 2.129946 13 H 6.002718 3.392370 2.133862 4.768976 1.089196 14 H 5.561001 2.134048 3.394327 5.940179 2.184055 15 S 3.619767 4.855726 4.207874 3.456610 5.075560 16 O 2.997094 4.345074 4.579976 4.249690 5.220835 17 O 4.270691 5.984528 4.889163 3.346993 5.962928 18 H 1.799632 2.700683 4.662398 5.102621 4.874874 19 H 2.091432 4.222663 3.453624 1.796673 4.601550 11 12 13 14 15 11 C 0.000000 12 H 3.442364 0.000000 13 H 2.183441 2.492900 0.000000 14 H 1.088464 4.305729 2.457705 0.000000 15 S 5.368482 4.432298 5.875710 6.300880 0.000000 16 O 5.120024 5.096960 6.128785 5.985329 1.408773 17 O 6.459557 4.846876 6.710709 7.446468 1.409189 18 H 4.042492 5.612333 5.933727 4.763057 4.644286 19 H 4.922012 3.718780 5.561454 6.004944 3.141761 16 17 18 19 16 O 0.000000 17 O 2.614725 0.000000 18 H 3.652935 5.632745 0.000000 19 H 3.405998 3.246772 3.728620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6450164 0.5827603 0.5279839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3621258571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000473 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126226332540E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257992 0.000046887 0.000164798 2 6 -0.000180711 0.000021869 0.000119136 3 6 -0.000119051 0.000031221 0.000130982 4 6 -0.000185170 0.000082534 0.000236669 5 1 -0.000019148 -0.000007862 0.000006937 6 1 -0.000025135 0.000007245 0.000017031 7 6 -0.000164157 -0.000043864 0.000056879 8 6 0.000001749 0.000014534 0.000024809 9 1 -0.000012178 0.000008729 0.000022240 10 6 0.000031460 -0.000037803 -0.000048525 11 6 -0.000053095 -0.000058334 -0.000013896 12 1 0.000005718 0.000005428 0.000000835 13 1 0.000014142 -0.000000292 -0.000007855 14 1 -0.000001640 -0.000008504 -0.000003852 15 16 0.000634233 0.000073066 -0.000475872 16 8 0.000558991 0.000093909 -0.000138390 17 8 -0.000177241 -0.000237409 -0.000131736 18 1 -0.000025757 0.000001502 0.000014407 19 1 -0.000025018 0.000007142 0.000025405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634233 RMS 0.000156787 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.017990042 at pt 191 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 8.87998 # 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 -0.429776 1.869166 1.240779 2 6 0 -1.157762 0.871797 0.710930 3 6 0 -0.766561 -0.558220 0.825503 4 6 0 0.314067 -0.963915 1.514215 5 1 0 -2.678582 2.225925 -0.086812 6 1 0 0.493180 1.719693 1.782875 7 6 0 -2.393634 1.174726 -0.030861 8 6 0 -1.620121 -1.544573 0.140662 9 1 0 0.609152 -1.999103 1.605612 10 6 0 -2.731288 -1.186087 -0.531016 11 6 0 -3.132814 0.212923 -0.616078 12 1 0 -1.311430 -2.587134 0.215813 13 1 0 -3.365395 -1.918526 -1.028761 14 1 0 -4.044404 0.439519 -1.166009 15 16 0 2.232325 -0.126048 -0.832115 16 8 0 1.898796 1.242348 -0.849277 17 8 0 3.212480 -0.928359 -0.214917 18 1 0 -0.697932 2.912324 1.152348 19 1 0 0.962119 -0.298579 2.065927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343670 0.000000 3 C 2.485574 1.486981 0.000000 4 C 2.941839 2.486239 1.344125 0.000000 5 H 2.635698 2.186996 3.498515 4.657716 0.000000 6 H 1.080768 2.143270 2.773517 2.702963 3.716460 7 C 2.440502 1.472888 2.526624 3.780567 1.090571 8 C 3.778993 2.525435 1.473249 2.442314 3.922848 9 H 4.021937 3.487765 2.139463 1.080298 5.614655 10 C 4.215541 2.872855 2.468706 3.675122 3.441209 11 C 3.673890 2.468986 2.876103 4.219489 2.130405 12 H 4.656874 3.497565 2.187487 2.638737 5.012607 13 H 5.302384 3.960564 3.470254 4.573451 4.305282 14 H 4.571876 3.470226 3.963061 5.305610 2.494270 15 S 3.919764 3.856082 3.453663 3.144360 5.495840 16 O 3.191157 3.451680 3.626439 3.600702 4.743539 17 O 4.817803 4.816302 4.129436 3.375197 6.683601 18 H 1.080697 2.137766 3.486576 4.022476 2.435084 19 H 2.705061 2.774832 2.143455 1.080291 4.925658 6 7 8 9 10 6 H 0.000000 7 C 3.452582 0.000000 8 C 4.221177 2.832372 0.000000 9 H 3.724824 4.665614 2.705981 0.000000 10 C 4.918826 2.436720 1.346980 4.047803 0.000000 11 C 4.601430 1.346822 2.439198 4.881728 1.457974 12 H 4.925552 3.922194 1.089896 2.442531 2.129949 13 H 6.002544 3.392393 2.133863 4.769008 1.089178 14 H 5.560974 2.134041 3.394283 5.940063 2.184052 15 S 3.642741 4.871706 4.218987 3.476427 5.084466 16 O 3.021894 4.370278 4.596704 4.265755 5.237963 17 O 4.289282 5.990438 4.884689 3.352333 5.957744 18 H 1.799634 2.700857 4.662389 5.102551 4.874958 19 H 2.091278 4.222348 3.453565 1.796735 4.601417 11 12 13 14 15 11 C 0.000000 12 H 3.442354 0.000000 13 H 2.183455 2.492945 0.000000 14 H 1.088470 4.305718 2.457695 0.000000 15 S 5.380175 4.439966 5.880995 6.310996 0.000000 16 O 5.141127 5.109295 6.142885 6.005537 1.408561 17 O 6.459582 4.837647 6.701582 7.445671 1.409021 18 H 4.042615 5.612265 5.933776 4.763236 4.664355 19 H 4.921713 3.718794 5.561357 6.004620 3.168886 16 17 18 19 16 O 0.000000 17 O 2.615367 0.000000 18 H 3.679446 5.649033 0.000000 19 H 3.427861 3.265424 3.728310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6364428 0.5798277 0.5259786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0557675897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126955318579E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233853 0.000042002 0.000144800 2 6 -0.000167413 0.000017534 0.000109097 3 6 -0.000113055 0.000024970 0.000127979 4 6 -0.000183327 0.000073492 0.000231222 5 1 -0.000017564 -0.000007474 0.000006164 6 1 -0.000022817 0.000006580 0.000014966 7 6 -0.000151163 -0.000042772 0.000050884 8 6 -0.000000424 0.000012105 0.000026865 9 1 -0.000012500 0.000007736 0.000022019 10 6 0.000029657 -0.000036412 -0.000043801 11 6 -0.000047932 -0.000055159 -0.000013665 12 1 0.000005084 0.000004971 0.000001236 13 1 0.000013470 -0.000000076 -0.000007047 14 1 -0.000001265 -0.000007951 -0.000003650 15 16 0.000606012 0.000077085 -0.000453099 16 8 0.000529187 0.000090528 -0.000116914 17 8 -0.000184160 -0.000214648 -0.000133939 18 1 -0.000023124 0.000001487 0.000012190 19 1 -0.000024811 0.000006002 0.000024693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606012 RMS 0.000148692 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019756674 at pt 191 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 9.14907 # 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 -0.440033 1.871139 1.247126 2 6 0 -1.165168 0.872539 0.715766 3 6 0 -0.771782 -0.556825 0.831282 4 6 0 0.305938 -0.960922 1.525334 5 1 0 -2.687958 2.223639 -0.083409 6 1 0 0.482104 1.723163 1.791011 7 6 0 -2.400188 1.173172 -0.028445 8 6 0 -1.620263 -1.544373 0.141828 9 1 0 0.602646 -1.995566 1.617529 10 6 0 -2.730096 -1.187838 -0.533058 11 6 0 -3.135251 0.210220 -0.616936 12 1 0 -1.308913 -2.586199 0.216297 13 1 0 -3.360448 -1.921132 -1.034260 14 1 0 -4.046146 0.435128 -1.168719 15 16 0 2.241546 -0.123937 -0.840536 16 8 0 1.916361 1.246312 -0.853129 17 8 0 3.208518 -0.937787 -0.218039 18 1 0 -0.710038 2.913787 1.158645 19 1 0 0.950859 -0.294375 2.079241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343639 0.000000 3 C 2.485557 1.487003 0.000000 4 C 2.941844 2.486188 1.344054 0.000000 5 H 2.635857 2.187017 3.498481 4.657563 0.000000 6 H 1.080761 2.143179 2.773382 2.702948 3.716614 7 C 2.440583 1.472924 2.526604 3.780437 1.090557 8 C 3.778935 2.525466 1.473268 2.442284 3.922833 9 H 4.021913 3.487745 2.139442 1.080289 5.614531 10 C 4.215540 2.872928 2.468724 3.675046 3.441240 11 C 3.673905 2.469006 2.876053 4.219321 2.130394 12 H 4.656762 3.497571 2.187482 2.638721 5.012597 13 H 5.302345 3.960612 3.470270 4.573392 4.305286 14 H 4.571923 3.470251 3.963008 5.305422 2.494262 15 S 3.940752 3.875661 3.473113 3.169300 5.512202 16 O 3.217775 3.478068 3.648925 3.622489 4.769423 17 O 4.832049 4.824770 4.133883 3.385979 6.691873 18 H 1.080669 2.137751 3.486564 4.022442 2.435399 19 H 2.704894 2.774585 2.143309 1.080287 4.925286 6 7 8 9 10 6 H 0.000000 7 C 3.452610 0.000000 8 C 4.220964 2.832371 0.000000 9 H 3.724724 4.665527 2.706029 0.000000 10 C 4.918683 2.436768 1.346966 4.047791 0.000000 11 C 4.601354 1.346816 2.439161 4.881618 1.457995 12 H 4.925248 3.922199 1.089902 2.442613 2.129955 13 H 6.002353 3.392415 2.133864 4.769029 1.089159 14 H 5.560942 2.134036 3.394240 5.939925 2.184049 15 S 3.665031 4.887502 4.230396 3.497295 5.093491 16 O 3.045645 4.395230 4.613628 4.282495 5.255196 17 O 4.307002 5.995805 4.880018 3.358388 5.952217 18 H 1.799632 2.701024 4.662362 5.102496 4.875020 19 H 2.091236 4.222032 3.453510 1.796797 4.601283 11 12 13 14 15 11 C 0.000000 12 H 3.442346 0.000000 13 H 2.183468 2.492991 0.000000 14 H 1.088475 4.305709 2.457686 0.000000 15 S 5.391809 4.448078 5.886407 6.321023 0.000000 16 O 5.162175 5.121934 6.157128 6.025703 1.408363 17 O 6.459136 4.828364 6.692122 7.444382 1.408860 18 H 4.042724 5.612176 5.933797 4.763400 4.683625 19 H 4.921410 3.718815 5.561259 6.004288 3.196877 16 17 18 19 16 O 0.000000 17 O 2.615969 0.000000 18 H 3.704819 5.664359 0.000000 19 H 3.450320 3.284585 3.728054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6279111 0.5769407 0.5239963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7536253779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000057 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127644113916E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211443 0.000037610 0.000126254 2 6 -0.000155079 0.000013531 0.000099809 3 6 -0.000107294 0.000019154 0.000125304 4 6 -0.000181958 0.000065309 0.000226005 5 1 -0.000016122 -0.000007102 0.000005482 6 1 -0.000020643 0.000005980 0.000013069 7 6 -0.000139282 -0.000041725 0.000045523 8 6 -0.000002395 0.000009806 0.000028669 9 1 -0.000012843 0.000006836 0.000021813 10 6 0.000028012 -0.000035229 -0.000039504 11 6 -0.000043339 -0.000052328 -0.000013363 12 1 0.000004507 0.000004534 0.000001588 13 1 0.000012850 0.000000105 -0.000006319 14 1 -0.000000952 -0.000007452 -0.000003450 15 16 0.000579628 0.000080896 -0.000430702 16 8 0.000502133 0.000087153 -0.000097719 17 8 -0.000190436 -0.000193491 -0.000136579 18 1 -0.000020689 0.000001460 0.000010157 19 1 -0.000024655 0.000004955 0.000023963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579628 RMS 0.000141309 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021632638 at pt 191 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 9.41816 # 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 -0.449831 1.872990 1.252935 2 6 0 -1.172396 0.873166 0.720448 3 6 0 -0.777091 -0.555586 0.837208 4 6 0 0.297487 -0.958175 1.536856 5 1 0 -2.697056 2.221314 -0.080200 6 1 0 0.471533 1.726475 1.798510 7 6 0 -2.406558 1.171565 -0.026148 8 6 0 -1.620502 -1.544271 0.143140 9 1 0 0.595648 -1.992307 1.630006 10 6 0 -2.728927 -1.189619 -0.535018 11 6 0 -3.137593 0.207502 -0.617815 12 1 0 -1.306581 -2.585376 0.217003 13 1 0 -3.355550 -1.923726 -1.039655 14 1 0 -4.047780 0.430766 -1.171440 15 16 0 2.250782 -0.121611 -0.849056 16 8 0 1.933948 1.250442 -0.856534 17 8 0 3.204187 -0.947123 -0.221355 18 1 0 -0.721470 2.915157 1.164132 19 1 0 0.939201 -0.290476 2.093092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343610 0.000000 3 C 2.485540 1.487021 0.000000 4 C 2.941868 2.486140 1.343988 0.000000 5 H 2.636020 2.187037 3.498439 4.657394 0.000000 6 H 1.080754 2.143095 2.773259 2.702980 3.716769 7 C 2.440662 1.472957 2.526578 3.780296 1.090543 8 C 3.778860 2.525488 1.473285 2.442260 3.922816 9 H 4.021906 3.487723 2.139418 1.080280 5.614385 10 C 4.215522 2.872989 2.468737 3.674971 3.441270 11 C 3.673911 2.469020 2.875998 4.219145 2.130386 12 H 4.656629 3.497567 2.187478 2.638717 5.012586 13 H 5.302284 3.960648 3.470284 4.573333 4.305290 14 H 4.571962 3.470272 3.962948 5.305221 2.494257 15 S 3.961073 3.895006 3.492826 3.194961 5.528249 16 O 3.243428 3.504080 3.671543 3.644764 4.794944 17 O 4.845453 4.832693 4.138168 3.397107 6.699522 18 H 1.080642 2.137736 3.486550 4.022425 2.435718 19 H 2.704784 2.774357 2.143172 1.080285 4.924901 6 7 8 9 10 6 H 0.000000 7 C 3.452638 0.000000 8 C 4.220739 2.832368 0.000000 9 H 3.724666 4.665423 2.706072 0.000000 10 C 4.918526 2.436814 1.346953 4.047769 0.000000 11 C 4.601271 1.346811 2.439125 4.881491 1.458016 12 H 4.924927 3.922203 1.089908 2.442700 2.129962 13 H 6.002142 3.392434 2.133866 4.769042 1.089141 14 H 5.560903 2.134030 3.394197 5.939765 2.184045 15 S 3.686563 4.903090 4.242081 3.519192 5.102623 16 O 3.068309 4.419927 4.630754 4.299923 5.272539 17 O 4.323815 6.000617 4.875147 3.365177 5.946345 18 H 1.799627 2.701185 4.662316 5.102455 4.875057 19 H 2.091312 4.221711 3.453460 1.796860 4.601149 11 12 13 14 15 11 C 0.000000 12 H 3.442338 0.000000 13 H 2.183480 2.493039 0.000000 14 H 1.088479 4.305701 2.457678 0.000000 15 S 5.403367 4.456619 5.891935 6.330950 0.000000 16 O 5.183169 5.134881 6.171520 6.045833 1.408179 17 O 6.458213 4.819031 6.682328 7.442598 1.408709 18 H 4.042819 5.612065 5.933788 4.763552 4.702039 19 H 4.921102 3.718845 5.561159 6.003943 3.225677 16 17 18 19 16 O 0.000000 17 O 2.616534 0.000000 18 H 3.729023 5.678695 0.000000 19 H 3.473361 3.304242 3.727852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194335 0.5741026 0.5220393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4559564758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128296462851E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190794 0.000033653 0.000109164 2 6 -0.000143610 0.000009913 0.000091228 3 6 -0.000101662 0.000013851 0.000122773 4 6 -0.000180681 0.000058027 0.000220600 5 1 -0.000014813 -0.000006750 0.000004878 6 1 -0.000018624 0.000005439 0.000011333 7 6 -0.000128446 -0.000040716 0.000040731 8 6 -0.000004126 0.000007662 0.000030207 9 1 -0.000013170 0.000006043 0.000021573 10 6 0.000026496 -0.000034232 -0.000035541 11 6 -0.000039270 -0.000049828 -0.000012981 12 1 0.000003989 0.000004121 0.000001892 13 1 0.000012271 0.000000250 -0.000005650 14 1 -0.000000696 -0.000007006 -0.000003253 15 16 0.000554415 0.000084356 -0.000408232 16 8 0.000477696 0.000083648 -0.000080670 17 8 -0.000196017 -0.000173846 -0.000139537 18 1 -0.000018451 0.000001405 0.000008305 19 1 -0.000024506 0.000004007 0.000023179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554415 RMS 0.000134502 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023605738 at pt 143 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 9.68724 # 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 -0.459156 1.874719 1.258196 2 6 0 -1.179437 0.873680 0.724965 3 6 0 -0.782481 -0.554503 0.843264 4 6 0 0.288730 -0.955670 1.548753 5 1 0 -2.705878 2.218951 -0.077180 6 1 0 0.461487 1.729633 1.805353 7 6 0 -2.412743 1.169907 -0.023968 8 6 0 -1.620834 -1.544271 0.144595 9 1 0 0.588171 -1.989323 1.643017 10 6 0 -2.727782 -1.191435 -0.536892 11 6 0 -3.139845 0.204767 -0.618706 12 1 0 -1.304429 -2.584667 0.217927 13 1 0 -3.350704 -1.926313 -1.044936 14 1 0 -4.049314 0.426429 -1.174159 15 16 0 2.260009 -0.119071 -0.857637 16 8 0 1.951569 1.254738 -0.859503 17 8 0 3.199485 -0.956366 -0.224885 18 1 0 -0.732217 2.916438 1.168805 19 1 0 0.927163 -0.286873 2.107436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 C 2.485523 1.487036 0.000000 4 C 2.941914 2.486093 1.343927 0.000000 5 H 2.636187 2.187056 3.498389 4.657204 0.000000 6 H 1.080747 2.143017 2.773148 2.703061 3.716929 7 C 2.440738 1.472988 2.526546 3.780143 1.090529 8 C 3.778769 2.525499 1.473301 2.442242 3.922798 9 H 4.021915 3.487699 2.139392 1.080273 5.614215 10 C 4.215483 2.873039 2.468747 3.674893 3.441300 11 C 3.673907 2.469028 2.875937 4.218959 2.130379 12 H 4.656476 3.497553 2.187474 2.638728 5.012574 13 H 5.302199 3.960671 3.470293 4.573276 4.305295 14 H 4.571994 3.470288 3.962881 5.305004 2.494257 15 S 3.980678 3.914073 3.512749 3.221265 5.543959 16 O 3.268121 3.529722 3.694292 3.667510 4.820118 17 O 4.858007 4.840067 4.142281 3.408561 6.706547 18 H 1.080616 2.137723 3.486536 4.022426 2.436043 19 H 2.704731 2.774143 2.143044 1.080283 4.924499 6 7 8 9 10 6 H 0.000000 7 C 3.452666 0.000000 8 C 4.220500 2.832366 0.000000 9 H 3.724653 4.665303 2.706112 0.000000 10 C 4.918351 2.436857 1.346942 4.047737 0.000000 11 C 4.601181 1.346806 2.439090 4.881345 1.458036 12 H 4.924588 3.922206 1.089915 2.442796 2.129972 13 H 6.001907 3.392452 2.133868 4.769046 1.089122 14 H 5.560859 2.134026 3.394155 5.939579 2.184042 15 S 3.707277 4.918442 4.254010 3.542055 5.111838 16 O 3.089875 4.444382 4.648088 4.318031 5.290005 17 O 4.339712 6.004874 4.870075 3.372688 5.940126 18 H 1.799618 2.701342 4.662250 5.102430 4.875069 19 H 2.091508 4.221381 3.453416 1.796924 4.601013 11 12 13 14 15 11 C 0.000000 12 H 3.442332 0.000000 13 H 2.183492 2.493089 0.000000 14 H 1.088483 4.305694 2.457672 0.000000 15 S 5.414829 4.465559 5.897567 6.340766 0.000000 16 O 5.204125 5.148146 6.186078 6.065946 1.408009 17 O 6.456813 4.809645 6.672200 7.440318 1.408565 18 H 4.042899 5.611930 5.933748 4.763692 4.719554 19 H 4.920784 3.718885 5.561057 6.003581 3.255194 16 17 18 19 16 O 0.000000 17 O 2.617063 0.000000 18 H 3.752064 5.692035 0.000000 19 H 3.496955 3.324363 3.727703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6110260 0.5713167 0.5201087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1630182805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128915443600E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171902 0.000030090 0.000093504 2 6 -0.000132915 0.000006719 0.000083288 3 6 -0.000096069 0.000009123 0.000120191 4 6 -0.000179116 0.000051664 0.000214642 5 1 -0.000013623 -0.000006418 0.000004338 6 1 -0.000016767 0.000004952 0.000009753 7 6 -0.000118559 -0.000039728 0.000036428 8 6 -0.000005592 0.000005686 0.000031462 9 1 -0.000013442 0.000005369 0.000021254 10 6 0.000025091 -0.000033393 -0.000031825 11 6 -0.000035695 -0.000047642 -0.000012492 12 1 0.000003529 0.000003738 0.000002153 13 1 0.000011722 0.000000357 -0.000005029 14 1 -0.000000490 -0.000006612 -0.000003053 15 16 0.000529742 0.000087325 -0.000385286 16 8 0.000455669 0.000079909 -0.000065584 17 8 -0.000200846 -0.000155619 -0.000142693 18 1 -0.000016412 0.000001314 0.000006634 19 1 -0.000024324 0.000003165 0.000022313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529742 RMS 0.000128131 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025665525 at pt 143 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 9.95633 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468009 1.876333 1.262907 2 6 0 -1.186287 0.874084 0.729310 3 6 0 -0.787937 -0.553571 0.849433 4 6 0 0.279693 -0.953391 1.560978 5 1 0 -2.714432 2.216547 -0.074346 6 1 0 0.451967 1.732645 1.811537 7 6 0 -2.418747 1.168195 -0.021902 8 6 0 -1.621253 -1.544373 0.146188 9 1 0 0.580244 -1.986599 1.656516 10 6 0 -2.726662 -1.193290 -0.538674 11 6 0 -3.142013 0.202008 -0.619602 12 1 0 -1.302445 -2.584074 0.219061 13 1 0 -3.345914 -1.928904 -1.050091 14 1 0 -4.050762 0.422106 -1.176858 15 16 0 2.269200 -0.116322 -0.866236 16 8 0 1.969248 1.259199 -0.862051 17 8 0 3.194411 -0.965521 -0.228648 18 1 0 -0.742286 2.917634 1.172677 19 1 0 0.914781 -0.283546 2.122210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343559 0.000000 3 C 2.485507 1.487047 0.000000 4 C 2.941979 2.486048 1.343870 0.000000 5 H 2.636362 2.187075 3.498328 4.656992 0.000000 6 H 1.080739 2.142946 2.773047 2.703192 3.717095 7 C 2.440813 1.473017 2.526508 3.779976 1.090514 8 C 3.778659 2.525502 1.473315 2.442230 3.922779 9 H 4.021941 3.487671 2.139363 1.080267 5.614019 10 C 4.215423 2.873078 2.468752 3.674815 3.441329 11 C 3.673894 2.469031 2.875871 4.218762 2.130375 12 H 4.656299 3.497528 2.187471 2.638755 5.012560 13 H 5.302087 3.960681 3.470299 4.573219 4.305301 14 H 4.572018 3.470300 3.962805 5.304770 2.494260 15 S 3.999530 3.932819 3.532817 3.248106 5.559313 16 O 3.291888 3.555018 3.717174 3.690694 4.844982 17 O 4.869722 4.846891 4.146210 3.420305 6.712957 18 H 1.080591 2.137711 3.486522 4.022444 2.436380 19 H 2.704734 2.773944 2.142924 1.080282 4.924074 6 7 8 9 10 6 H 0.000000 7 C 3.452695 0.000000 8 C 4.220246 2.832363 0.000000 9 H 3.724683 4.665165 2.706150 0.000000 10 C 4.918157 2.436900 1.346931 4.047694 0.000000 11 C 4.601084 1.346802 2.439056 4.881180 1.458055 12 H 4.924226 3.922208 1.089921 2.442902 2.129985 13 H 6.001646 3.392468 2.133870 4.769043 1.089104 14 H 5.560808 2.134021 3.394113 5.939368 2.184038 15 S 3.727128 4.933532 4.266142 3.565781 5.121113 16 O 3.110364 4.468628 4.665648 4.336787 5.307622 17 O 4.354704 6.008580 4.864792 3.380875 5.933558 18 H 1.799606 2.701495 4.662164 5.102420 4.875056 19 H 2.091827 4.221040 3.453377 1.796990 4.600874 11 12 13 14 15 11 C 0.000000 12 H 3.442328 0.000000 13 H 2.183503 2.493142 0.000000 14 H 1.088486 4.305688 2.457667 0.000000 15 S 5.426176 4.474854 5.903284 6.350458 0.000000 16 O 5.225077 5.161737 6.200832 6.086079 1.407852 17 O 6.454939 4.800195 6.661736 7.437550 1.408430 18 H 4.042967 5.611769 5.933676 4.763821 4.736149 19 H 4.920454 3.718937 5.560954 6.003200 3.285305 16 17 18 19 16 O 0.000000 17 O 2.617557 0.000000 18 H 3.773983 5.704401 0.000000 19 H 3.521048 3.344897 3.727605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6027077 0.5685859 0.5182054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8750509402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129503436609E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154726 0.000026884 0.000079223 2 6 -0.000122908 0.000003978 0.000075922 3 6 -0.000090454 0.000005017 0.000117361 4 6 -0.000176912 0.000046211 0.000207846 5 1 -0.000012544 -0.000006109 0.000003852 6 1 -0.000015073 0.000004517 0.000008317 7 6 -0.000109529 -0.000038755 0.000032543 8 6 -0.000006765 0.000003888 0.000032435 9 1 -0.000013625 0.000004816 0.000020825 10 6 0.000023762 -0.000032686 -0.000028288 11 6 -0.000032568 -0.000045740 -0.000011887 12 1 0.000003123 0.000003386 0.000002373 13 1 0.000011190 0.000000427 -0.000004440 14 1 -0.000000331 -0.000006267 -0.000002848 15 16 0.000505063 0.000089700 -0.000361528 16 8 0.000435826 0.000075792 -0.000052235 17 8 -0.000204896 -0.000138671 -0.000145954 18 1 -0.000014570 0.000001182 0.000005140 19 1 -0.000024064 0.000002431 0.000021345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505063 RMS 0.000122064 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.027819169 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 10.22542 # 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 -0.476404 1.877841 1.267078 2 6 0 -1.192949 0.874385 0.733477 3 6 0 -0.793445 -0.552778 0.855689 4 6 0 0.270416 -0.951316 1.573472 5 1 0 -2.722734 2.214102 -0.071691 6 1 0 0.442964 1.735524 1.817068 7 6 0 -2.424581 1.166430 -0.019948 8 6 0 -1.621751 -1.544575 0.147914 9 1 0 0.571916 -1.984110 1.670437 10 6 0 -2.725569 -1.195193 -0.540357 11 6 0 -3.144106 0.199219 -0.620492 12 1 0 -1.300614 -2.583593 0.220401 13 1 0 -3.341185 -1.931511 -1.055099 14 1 0 -4.052139 0.417782 -1.179523 15 16 0 2.278326 -0.113372 -0.874807 16 8 0 1.987025 1.263826 -0.864195 17 8 0 3.188962 -0.974599 -0.232665 18 1 0 -0.751705 2.918753 1.175773 19 1 0 0.902100 -0.280465 2.137333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.485491 1.487056 0.000000 4 C 2.942065 2.486004 1.343818 0.000000 5 H 2.636546 2.187094 3.498259 4.656756 0.000000 6 H 1.080731 2.142881 2.772956 2.703373 3.717270 7 C 2.440889 1.473044 2.526464 3.779794 1.090499 8 C 3.778529 2.525495 1.473328 2.442226 3.922760 9 H 4.021982 3.487641 2.139331 1.080263 5.613797 10 C 4.215341 2.873105 2.468753 3.674734 3.441358 11 C 3.673871 2.469028 2.875798 4.218551 2.130373 12 H 4.656098 3.497492 2.187468 2.638800 5.012545 13 H 5.301947 3.960679 3.470301 4.573164 4.305308 14 H 4.572036 3.470306 3.962721 5.304516 2.494268 15 S 4.017604 3.951202 3.552953 3.275352 5.574293 16 O 3.314789 3.580008 3.740196 3.714273 4.869592 17 O 4.880630 4.853176 4.149941 3.432286 6.718770 18 H 1.080567 2.137700 3.486507 4.022478 2.436731 19 H 2.704792 2.773756 2.142812 1.080281 4.923624 6 7 8 9 10 6 H 0.000000 7 C 3.452726 0.000000 8 C 4.219973 2.832360 0.000000 9 H 3.724756 4.665008 2.706186 0.000000 10 C 4.917942 2.436941 1.346922 4.047642 0.000000 11 C 4.600979 1.346799 2.439023 4.880994 1.458073 12 H 4.923838 3.922211 1.089926 2.443022 2.130000 13 H 6.001356 3.392482 2.133873 4.769033 1.089086 14 H 5.560751 2.134018 3.394072 5.939128 2.184035 15 S 3.746087 4.948335 4.278423 3.590232 5.130416 16 O 3.129824 4.492718 4.683454 4.356143 5.325429 17 O 4.368830 6.011748 4.859287 3.389667 5.926636 18 H 1.799590 2.701648 4.662057 5.102425 4.875017 19 H 2.092269 4.220685 3.453345 1.797059 4.600732 11 12 13 14 15 11 C 0.000000 12 H 3.442325 0.000000 13 H 2.183514 2.493199 0.000000 14 H 1.088489 4.305685 2.457664 0.000000 15 S 5.437386 4.484449 5.909064 6.360013 0.000000 16 O 5.246074 5.175669 6.215822 6.106286 1.407708 17 O 6.452597 4.790660 6.650932 7.434300 1.408302 18 H 4.043021 5.611581 5.933571 4.763942 4.751816 19 H 4.920110 3.719003 5.560850 6.002797 3.315857 16 17 18 19 16 O 0.000000 17 O 2.618019 0.000000 18 H 3.794852 5.715832 0.000000 19 H 3.545570 3.365776 3.727555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5944999 0.5659129 0.5163294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5922704911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130062159159E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139195 0.000024012 0.000066260 2 6 -0.000113506 0.000001698 0.000069045 3 6 -0.000084775 0.000001569 0.000114124 4 6 -0.000173779 0.000041634 0.000200014 5 1 -0.000011560 -0.000005824 0.000003410 6 1 -0.000013539 0.000004129 0.000007013 7 6 -0.000101271 -0.000037791 0.000029003 8 6 -0.000007637 0.000002276 0.000033115 9 1 -0.000013692 0.000004381 0.000020263 10 6 0.000022479 -0.000032091 -0.000024867 11 6 -0.000029848 -0.000044091 -0.000011159 12 1 0.000002771 0.000003069 0.000002553 13 1 0.000010664 0.000000460 -0.000003873 14 1 -0.000000214 -0.000005969 -0.000002633 15 16 0.000479951 0.000091419 -0.000336742 16 8 0.000417910 0.000071150 -0.000040375 17 8 -0.000208149 -0.000122853 -0.000149234 18 1 -0.000012918 0.000001013 0.000003817 19 1 -0.000023692 0.000001809 0.000020265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479951 RMS 0.000116188 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030083493 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 10.49451 # 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 -0.484363 1.879256 1.270722 2 6 0 -1.199427 0.874594 0.737459 3 6 0 -0.798986 -0.552112 0.862003 4 6 0 0.260945 -0.949416 1.586165 5 1 0 -2.730807 2.211609 -0.069216 6 1 0 0.434455 1.738289 1.821962 7 6 0 -2.430258 1.164607 -0.018105 8 6 0 -1.622314 -1.544875 0.149765 9 1 0 0.563249 -1.981823 1.684701 10 6 0 -2.724504 -1.197151 -0.541929 11 6 0 -3.146137 0.196387 -0.621368 12 1 0 -1.298916 -2.583219 0.221938 13 1 0 -3.336521 -1.934150 -1.059940 14 1 0 -4.053464 0.413438 -1.182137 15 16 0 2.287354 -0.110231 -0.883301 16 8 0 2.004951 1.268616 -0.865946 17 8 0 3.183133 -0.983616 -0.236960 18 1 0 -0.760515 2.919804 1.178126 19 1 0 0.889178 -0.277589 2.152713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343514 0.000000 3 C 2.485476 1.487063 0.000000 4 C 2.942171 2.485961 1.343769 0.000000 5 H 2.636741 2.187112 3.498179 4.656495 0.000000 6 H 1.080723 2.142822 2.772875 2.703602 3.717454 7 C 2.440965 1.473069 2.526414 3.779597 1.090484 8 C 3.778379 2.525480 1.473340 2.442229 3.922740 9 H 4.022039 3.487609 2.139296 1.080260 5.613547 10 C 4.215236 2.873121 2.468749 3.674652 3.441387 11 C 3.673839 2.469019 2.875719 4.218326 2.130374 12 H 4.655870 3.497446 2.187466 2.638863 5.012531 13 H 5.301778 3.960664 3.470300 4.573110 4.305316 14 H 4.572047 3.470308 3.962628 5.304243 2.494280 15 S 4.034884 3.969180 3.573072 3.302852 5.588884 16 O 3.336902 3.604747 3.763365 3.738191 4.894019 17 O 4.890774 4.858937 4.153455 3.444436 6.724009 18 H 1.080544 2.137690 3.486491 4.022529 2.437099 19 H 2.704903 2.773579 2.142707 1.080280 4.923146 6 7 8 9 10 6 H 0.000000 7 C 3.452759 0.000000 8 C 4.219681 2.832358 0.000000 9 H 3.724871 4.664832 2.706222 0.000000 10 C 4.917704 2.436980 1.346914 4.047581 0.000000 11 C 4.600865 1.346796 2.438991 4.880789 1.458092 12 H 4.923422 3.922213 1.089932 2.443156 2.130019 13 H 6.001036 3.392496 2.133876 4.769018 1.089067 14 H 5.560688 2.134015 3.394031 5.938861 2.184032 15 S 3.764136 4.962826 4.290796 3.615249 5.139713 16 O 3.148317 4.516717 4.701537 4.376032 5.343476 17 O 4.382141 6.014393 4.853544 3.398968 5.919356 18 H 1.799571 2.701801 4.661930 5.102443 4.874953 19 H 2.092830 4.220313 3.453318 1.797131 4.600586 11 12 13 14 15 11 C 0.000000 12 H 3.442325 0.000000 13 H 2.183525 2.493258 0.000000 14 H 1.088492 4.305684 2.457663 0.000000 15 S 5.448436 4.494281 5.914884 6.369420 0.000000 16 O 5.267181 5.189958 6.231105 6.126638 1.407577 17 O 6.449794 4.781013 6.639782 7.430576 1.408183 18 H 4.043065 5.611367 5.933432 4.764055 4.766562 19 H 4.919751 3.719083 5.560743 6.002370 3.346683 16 17 18 19 16 O 0.000000 17 O 2.618452 0.000000 18 H 3.814768 5.726388 0.000000 19 H 3.570434 3.386921 3.727551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5864252 0.5633003 0.5144801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3148761353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130592762131E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125219 0.000021460 0.000054539 2 6 -0.000104647 -0.000000123 0.000062580 3 6 -0.000079020 -0.000001215 0.000110361 4 6 -0.000169503 0.000037879 0.000191059 5 1 -0.000010662 -0.000005562 0.000003004 6 1 -0.000012160 0.000003787 0.000005830 7 6 -0.000093696 -0.000036817 0.000025747 8 6 -0.000008200 0.000000848 0.000033500 9 1 -0.000013620 0.000004054 0.000019556 10 6 0.000021213 -0.000031583 -0.000021518 11 6 -0.000027503 -0.000042667 -0.000010299 12 1 0.000002469 0.000002787 0.000002695 13 1 0.000010134 0.000000456 -0.000003320 14 1 -0.000000135 -0.000005713 -0.000002409 15 16 0.000454126 0.000092474 -0.000310859 16 8 0.000401659 0.000065828 -0.000029746 17 8 -0.000210607 -0.000108009 -0.000152455 18 1 -0.000011449 0.000000817 0.000002659 19 1 -0.000023181 0.000001299 0.000019077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454126 RMS 0.000110425 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.032487897 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 10.76360 # 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 -0.491917 1.880591 1.273856 2 6 0 -1.205730 0.874720 0.741251 3 6 0 -0.804537 -0.551555 0.868346 4 6 0 0.251337 -0.947654 1.598981 5 1 0 -2.738676 2.209066 -0.066918 6 1 0 0.426410 1.740964 1.826239 7 6 0 -2.435795 1.162724 -0.016372 8 6 0 -1.622928 -1.545270 0.151735 9 1 0 0.554318 -1.979698 1.699218 10 6 0 -2.723469 -1.199175 -0.543380 11 6 0 -3.148119 0.193500 -0.622218 12 1 0 -1.297327 -2.582947 0.223669 13 1 0 -3.331928 -1.936842 -1.064584 14 1 0 -4.054758 0.409050 -1.184680 15 16 0 2.296248 -0.106911 -0.891669 16 8 0 2.023085 1.273570 -0.867310 17 8 0 3.176918 -0.992597 -0.241558 18 1 0 -0.768770 2.920798 1.179776 19 1 0 0.876081 -0.274873 2.168245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.485459 1.487067 0.000000 4 C 2.942296 2.485918 1.343723 0.000000 5 H 2.636948 2.187131 3.498091 4.656208 0.000000 6 H 1.080715 2.142768 2.772802 2.703879 3.717651 7 C 2.441042 1.473092 2.526357 3.779383 1.090469 8 C 3.778210 2.525457 1.473351 2.442239 3.922721 9 H 4.022111 3.487574 2.139259 1.080259 5.613269 10 C 4.215108 2.873126 2.468741 3.674567 3.441418 11 C 3.673797 2.469005 2.875633 4.218087 2.130377 12 H 4.655616 3.497391 2.187465 2.638944 5.012516 13 H 5.301581 3.960636 3.470294 4.573058 4.305326 14 H 4.572053 3.470306 3.962526 5.303948 2.494297 15 S 4.051361 3.986712 3.593081 3.330443 5.603073 16 O 3.358318 3.629296 3.786691 3.762382 4.918348 17 O 4.900208 4.864194 4.156728 3.456679 6.728699 18 H 1.080522 2.137680 3.486475 4.022595 2.437486 19 H 2.705065 2.773411 2.142608 1.080279 4.922639 6 7 8 9 10 6 H 0.000000 7 C 3.452794 0.000000 8 C 4.219369 2.832357 0.000000 9 H 3.725026 4.664638 2.706258 0.000000 10 C 4.917443 2.437020 1.346906 4.047512 0.000000 11 C 4.600743 1.346793 2.438961 4.880563 1.458111 12 H 4.922977 3.922217 1.089938 2.443306 2.130040 13 H 6.000684 3.392508 2.133880 4.768999 1.089049 14 H 5.560619 2.134012 3.393990 5.938566 2.184030 15 S 3.781264 4.976982 4.303198 3.640652 5.148971 16 O 3.165917 4.540703 4.719928 4.396373 5.361825 17 O 4.394705 6.016532 4.847540 3.408667 5.911712 18 H 1.799549 2.701956 4.661782 5.102474 4.874864 19 H 2.093507 4.219924 3.453298 1.797205 4.600435 11 12 13 14 15 11 C 0.000000 12 H 3.442327 0.000000 13 H 2.183536 2.493321 0.000000 14 H 1.088494 4.305685 2.457665 0.000000 15 S 5.459302 4.504277 5.920719 6.378663 0.000000 16 O 5.288475 5.204622 6.246745 6.147217 1.407458 17 O 6.446535 4.771217 6.628277 7.426387 1.408071 18 H 4.043098 5.611125 5.933262 4.764162 4.780402 19 H 4.919374 3.719178 5.560636 6.001919 3.377597 16 17 18 19 16 O 0.000000 17 O 2.618856 0.000000 18 H 3.833846 5.736141 0.000000 19 H 3.595537 3.408245 3.727589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5785081 0.5607507 0.5126567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0430672254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131095973866E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.61D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.06D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112689 0.000019223 0.000043980 2 6 -0.000096285 -0.000001505 0.000056449 3 6 -0.000073200 -0.000003345 0.000106002 4 6 -0.000163969 0.000034878 0.000180995 5 1 -0.000009839 -0.000005322 0.000002625 6 1 -0.000010927 0.000003488 0.000004763 7 6 -0.000086723 -0.000035827 0.000022732 8 6 -0.000008452 -0.000000397 0.000033593 9 1 -0.000013399 0.000003827 0.000018708 10 6 0.000019938 -0.000031135 -0.000018224 11 6 -0.000025500 -0.000041445 -0.000009310 12 1 0.000002213 0.000002540 0.000002801 13 1 0.000009592 0.000000415 -0.000002780 14 1 -0.000000090 -0.000005495 -0.000002172 15 16 0.000427478 0.000092924 -0.000283955 16 8 0.000386810 0.000059654 -0.000020091 17 8 -0.000212289 -0.000093978 -0.000155556 18 1 -0.000010153 0.000000603 0.000001653 19 1 -0.000022516 0.000000897 0.000017788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427478 RMS 0.000104730 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035075784 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 11.03270 # 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 -0.499100 1.881865 1.276498 2 6 0 -1.211865 0.874774 0.744846 3 6 0 -0.810075 -0.551089 0.874682 4 6 0 0.241653 -0.945992 1.611837 5 1 0 -2.746369 2.206463 -0.064799 6 1 0 0.418794 1.743574 1.829918 7 6 0 -2.441208 1.160777 -0.014749 8 6 0 -1.623579 -1.545754 0.153819 9 1 0 0.545206 -1.977690 1.713895 10 6 0 -2.722465 -1.201277 -0.544696 11 6 0 -3.150067 0.190543 -0.623031 12 1 0 -1.295819 -2.582770 0.225585 13 1 0 -3.327413 -1.939608 -1.069001 14 1 0 -4.056044 0.404592 -1.187136 15 16 0 2.304970 -0.103422 -0.899863 16 8 0 2.041493 1.278684 -0.868283 17 8 0 3.170308 -1.001566 -0.246489 18 1 0 -0.776530 2.921746 1.180764 19 1 0 0.862881 -0.272265 2.183821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343473 0.000000 3 C 2.485443 1.487070 0.000000 4 C 2.942438 2.485876 1.343681 0.000000 5 H 2.637169 2.187150 3.497993 4.655895 0.000000 6 H 1.080707 2.142719 2.772737 2.704201 3.717859 7 C 2.441121 1.473114 2.526295 3.779153 1.090453 8 C 3.778020 2.525426 1.473360 2.442257 3.922702 9 H 4.022196 3.487536 2.139218 1.080260 5.612964 10 C 4.214958 2.873120 2.468727 3.674480 3.441449 11 C 3.673746 2.468985 2.875539 4.217833 2.130383 12 H 4.655335 3.497326 2.187465 2.639045 5.012502 13 H 5.301356 3.960597 3.470285 4.573007 4.305339 14 H 4.572054 3.470299 3.962415 5.303633 2.494319 15 S 4.067028 4.003756 3.612883 3.357951 5.616843 16 O 3.379131 3.653720 3.810176 3.786767 4.942670 17 O 4.908993 4.868967 4.159736 3.468931 6.732869 18 H 1.080502 2.137670 3.486458 4.022675 2.437893 19 H 2.705273 2.773251 2.142515 1.080277 4.922101 6 7 8 9 10 6 H 0.000000 7 C 3.452834 0.000000 8 C 4.219037 2.832357 0.000000 9 H 3.725218 4.664424 2.706295 0.000000 10 C 4.917159 2.437058 1.346900 4.047434 0.000000 11 C 4.600613 1.346790 2.438932 4.880318 1.458130 12 H 4.922503 3.922222 1.089944 2.443473 2.130064 13 H 6.000302 3.392520 2.133884 4.768976 1.089031 14 H 5.560545 2.134011 3.393950 5.938244 2.184028 15 S 3.797467 4.990774 4.315560 3.666249 5.158152 16 O 3.182697 4.564759 4.738659 4.417068 5.380540 17 O 4.406595 6.018184 4.841253 3.418638 5.903692 18 H 1.799525 2.702113 4.661616 5.102518 4.874751 19 H 2.094294 4.219517 3.453284 1.797283 4.600280 11 12 13 14 15 11 C 0.000000 12 H 3.442332 0.000000 13 H 2.183548 2.493388 0.000000 14 H 1.088497 4.305689 2.457668 0.000000 15 S 5.469962 4.514363 5.926544 6.387730 0.000000 16 O 5.310037 5.219677 6.262814 6.168116 1.407351 17 O 6.442829 4.761234 6.616406 7.421742 1.407966 18 H 4.043121 5.610857 5.933060 4.764265 4.793359 19 H 4.918980 3.719289 5.560526 6.001442 3.408406 16 17 18 19 16 O 0.000000 17 O 2.619235 0.000000 18 H 3.852207 5.745167 0.000000 19 H 3.620761 3.429651 3.727667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5707739 0.5582670 0.5108580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7770704341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131572267300E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.49D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101489 0.000017294 0.000034493 2 6 -0.000088382 -0.000002472 0.000050617 3 6 -0.000067340 -0.000004843 0.000101033 4 6 -0.000157163 0.000032549 0.000169941 5 1 -0.000009085 -0.000005102 0.000002272 6 1 -0.000009829 0.000003234 0.000003795 7 6 -0.000080299 -0.000034815 0.000019923 8 6 -0.000008410 -0.000001467 0.000033396 9 1 -0.000013025 0.000003682 0.000017727 10 6 0.000018642 -0.000030728 -0.000014982 11 6 -0.000023803 -0.000040393 -0.000008212 12 1 0.000002001 0.000002327 0.000002873 13 1 0.000009034 0.000000339 -0.000002252 14 1 -0.000000077 -0.000005313 -0.000001924 15 16 0.000400065 0.000092909 -0.000256242 16 8 0.000373117 0.000052416 -0.000011182 17 8 -0.000213245 -0.000080601 -0.000158490 18 1 -0.000009019 0.000000383 0.000000789 19 1 -0.000021693 0.000000600 0.000016424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400065 RMS 0.000099103 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037910976 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 11.30179 # 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 -0.505949 1.883096 1.278662 2 6 0 -1.217843 0.874770 0.748233 3 6 0 -0.815574 -0.550692 0.880977 4 6 0 0.231960 -0.944387 1.624650 5 1 0 -2.753916 2.203796 -0.062864 6 1 0 0.411573 1.746150 1.833016 7 6 0 -2.446517 1.158762 -0.013236 8 6 0 -1.624248 -1.546323 0.156008 9 1 0 0.536002 -1.975753 1.728631 10 6 0 -2.721495 -1.203469 -0.545863 11 6 0 -3.151999 0.187499 -0.623795 12 1 0 -1.294364 -2.582679 0.227681 13 1 0 -3.322983 -1.942472 -1.073156 14 1 0 -4.057349 0.400035 -1.189481 15 16 0 2.313480 -0.099777 -0.907836 16 8 0 2.060242 1.283955 -0.868851 17 8 0 3.163292 -1.010550 -0.251781 18 1 0 -0.783858 2.922661 1.181126 19 1 0 0.849658 -0.269711 2.199329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343454 0.000000 3 C 2.485426 1.487073 0.000000 4 C 2.942597 2.485834 1.343641 0.000000 5 H 2.637404 2.187169 3.497887 4.655558 0.000000 6 H 1.080699 2.142675 2.772679 2.704565 3.718081 7 C 2.441201 1.473135 2.526228 3.778908 1.090437 8 C 3.777811 2.525389 1.473369 2.442282 3.922684 9 H 4.022293 3.487497 2.139176 1.080263 5.612633 10 C 4.214785 2.873105 2.468709 3.674390 3.441481 11 C 3.673687 2.468960 2.875439 4.217564 2.130391 12 H 4.655029 3.497254 2.187465 2.639163 5.012489 13 H 5.301103 3.960546 3.470272 4.572958 4.305353 14 H 4.572050 3.470288 3.962295 5.303298 2.494345 15 S 4.081879 4.020267 3.632375 3.385200 5.630180 16 O 3.399429 3.678075 3.833816 3.811256 4.967075 17 O 4.917190 4.873274 4.162449 3.481103 6.736546 18 H 1.080482 2.137661 3.486441 4.022768 2.438321 19 H 2.705527 2.773099 2.142428 1.080276 4.921534 6 7 8 9 10 6 H 0.000000 7 C 3.452876 0.000000 8 C 4.218685 2.832359 0.000000 9 H 3.725445 4.664194 2.706332 0.000000 10 C 4.916852 2.437096 1.346894 4.047349 0.000000 11 C 4.600474 1.346788 2.438905 4.880053 1.458149 12 H 4.922000 3.922228 1.089951 2.443655 2.130092 13 H 5.999890 3.392532 2.133888 4.768950 1.089014 14 H 5.560466 2.134010 3.393911 5.937897 2.184027 15 S 3.812737 5.004178 4.327812 3.691838 5.167217 16 O 3.198722 4.588968 4.757760 4.438008 5.399686 17 O 4.417887 6.019366 4.834654 3.428746 5.895287 18 H 1.799498 2.702273 4.661431 5.102572 4.874615 19 H 2.095185 4.219093 3.453275 1.797363 4.600121 11 12 13 14 15 11 C 0.000000 12 H 3.442340 0.000000 13 H 2.183561 2.493459 0.000000 14 H 1.088499 4.305695 2.457674 0.000000 15 S 5.480389 4.524459 5.932332 6.396608 0.000000 16 O 5.331953 5.235133 6.279386 6.189429 1.407254 17 O 6.438681 4.751017 6.604157 7.416648 1.407869 18 H 4.043136 5.610564 5.932829 4.764364 4.805455 19 H 4.918570 3.719414 5.560415 6.000942 3.438913 16 17 18 19 16 O 0.000000 17 O 2.619589 0.000000 18 H 3.869970 5.753551 0.000000 19 H 3.645974 3.451041 3.727781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5632498 0.5558526 0.5090832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5171687950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132022026789E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091504 0.000015669 0.000025990 2 6 -0.000080923 -0.000003056 0.000045035 3 6 -0.000061490 -0.000005747 0.000095499 4 6 -0.000149156 0.000030803 0.000158093 5 1 -0.000008387 -0.000004904 0.000001940 6 1 -0.000008857 0.000003020 0.000002919 7 6 -0.000074370 -0.000033777 0.000017301 8 6 -0.000008092 -0.000002370 0.000032924 9 1 -0.000012509 0.000003604 0.000016642 10 6 0.000017320 -0.000030340 -0.000011812 11 6 -0.000022384 -0.000039487 -0.000007009 12 1 0.000001829 0.000002148 0.000002907 13 1 0.000008461 0.000000232 -0.000001741 14 1 -0.000000092 -0.000005161 -0.000001666 15 16 0.000372112 0.000092600 -0.000228043 16 8 0.000360328 0.000043939 -0.000002817 17 8 -0.000213536 -0.000067741 -0.000161222 18 1 -0.000008035 0.000000168 0.000000055 19 1 -0.000020716 0.000000401 0.000015004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372112 RMS 0.000093572 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041061538 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 11.57088 # 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 -0.512499 1.884303 1.280360 2 6 0 -1.223671 0.874721 0.751402 3 6 0 -0.821003 -0.550343 0.887194 4 6 0 0.222329 -0.942798 1.637333 5 1 0 -2.761346 2.201055 -0.061117 6 1 0 0.404713 1.748724 1.835547 7 6 0 -2.451739 1.156673 -0.011836 8 6 0 -1.624916 -1.546972 0.158295 9 1 0 0.526804 -1.973835 1.743328 10 6 0 -2.720561 -1.205764 -0.546863 11 6 0 -3.153931 0.184351 -0.624497 12 1 0 -1.292930 -2.582664 0.229949 13 1 0 -3.318647 -1.945460 -1.077012 14 1 0 -4.058698 0.395347 -1.191694 15 16 0 2.321737 -0.095988 -0.915544 16 8 0 2.079393 1.289374 -0.868987 17 8 0 3.155858 -1.019576 -0.257466 18 1 0 -0.790817 2.923557 1.180899 19 1 0 0.836495 -0.267156 2.214655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343435 0.000000 3 C 2.485408 1.487074 0.000000 4 C 2.942771 2.485792 1.343604 0.000000 5 H 2.637651 2.187188 3.497772 4.655196 0.000000 6 H 1.080691 2.142635 2.772628 2.704967 3.718315 7 C 2.441285 1.473154 2.526155 3.778647 1.090421 8 C 3.777585 2.525346 1.473377 2.442313 3.922667 9 H 4.022402 3.487456 2.139131 1.080268 5.612277 10 C 4.214593 2.873080 2.468687 3.674298 3.441515 11 C 3.673619 2.468930 2.875332 4.217282 2.130402 12 H 4.654699 3.497173 2.187467 2.639299 5.012477 13 H 5.300825 3.960485 3.470256 4.572910 4.305370 14 H 4.572042 3.470274 3.962167 5.302944 2.494375 15 S 4.095905 4.036199 3.651454 3.412006 5.643065 16 O 3.419289 3.702409 3.857593 3.835742 4.991650 17 O 4.924861 4.877135 4.164835 3.493100 6.739756 18 H 1.080464 2.137652 3.486424 4.022871 2.438769 19 H 2.705821 2.772954 2.142346 1.080274 4.920941 6 7 8 9 10 6 H 0.000000 7 C 3.452922 0.000000 8 C 4.218315 2.832362 0.000000 9 H 3.725703 4.663947 2.706371 0.000000 10 C 4.916525 2.437134 1.346888 4.047257 0.000000 11 C 4.600329 1.346787 2.438878 4.879772 1.458169 12 H 4.921469 3.922236 1.089957 2.443853 2.130122 13 H 5.999451 3.392544 2.133893 4.768922 1.088997 14 H 5.560383 2.134009 3.393872 5.937525 2.184027 15 S 3.827067 5.017163 4.339880 3.717216 5.176128 16 O 3.214041 4.613402 4.777245 4.459065 5.419320 17 O 4.428655 6.020095 4.827712 3.438853 5.886486 18 H 1.799469 2.702436 4.661230 5.102637 4.874460 19 H 2.096171 4.218653 3.453272 1.797445 4.599957 11 12 13 14 15 11 C 0.000000 12 H 3.442350 0.000000 13 H 2.183574 2.493533 0.000000 14 H 1.088501 4.305705 2.457683 0.000000 15 S 5.490559 4.534482 5.938059 6.405281 0.000000 16 O 5.354300 5.250990 6.296527 6.211247 1.407169 17 O 6.434095 4.740520 6.591519 7.411114 1.407778 18 H 4.043143 5.610248 5.932571 4.764460 4.816712 19 H 4.918144 3.719553 5.560303 6.000419 3.468917 16 17 18 19 16 O 0.000000 17 O 2.619921 0.000000 18 H 3.887247 5.761374 0.000000 19 H 3.671026 3.472313 3.727928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5559644 0.5535115 0.5073322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2637291286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132445692847E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.26D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082623 0.000014333 0.000018376 2 6 -0.000073896 -0.000003295 0.000039705 3 6 -0.000055716 -0.000006107 0.000089456 4 6 -0.000140095 0.000029554 0.000145704 5 1 -0.000007747 -0.000004725 0.000001629 6 1 -0.000008000 0.000002846 0.000002126 7 6 -0.000068900 -0.000032710 0.000014863 8 6 -0.000007517 -0.000003115 0.000032195 9 1 -0.000011864 0.000003580 0.000015477 10 6 0.000015988 -0.000029951 -0.000008741 11 6 -0.000021216 -0.000038701 -0.000005727 12 1 0.000001694 0.000002000 0.000002912 13 1 0.000007873 0.000000096 -0.000001254 14 1 -0.000000127 -0.000005038 -0.000001399 15 16 0.000343931 0.000092265 -0.000199784 16 8 0.000348208 0.000034034 0.000005162 17 8 -0.000213203 -0.000055323 -0.000163701 18 1 -0.000007184 -0.000000033 -0.000000567 19 1 -0.000019606 0.000000290 0.000013566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348208 RMS 0.000088197 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044600752 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 11.83997 # 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 -0.518783 1.885509 1.281598 2 6 0 -1.229354 0.874641 0.754340 3 6 0 -0.826332 -0.550019 0.893293 4 6 0 0.212834 -0.941178 1.649801 5 1 0 -2.768687 2.198233 -0.059563 6 1 0 0.398184 1.751332 1.837515 7 6 0 -2.456893 1.154506 -0.010551 8 6 0 -1.625564 -1.547693 0.160670 9 1 0 0.517709 -1.971888 1.757885 10 6 0 -2.719665 -1.208173 -0.547682 11 6 0 -3.155880 0.181084 -0.625123 12 1 0 -1.291482 -2.582715 0.232378 13 1 0 -3.314413 -1.948594 -1.080533 14 1 0 -4.060120 0.390500 -1.193748 15 16 0 2.329701 -0.092065 -0.922945 16 8 0 2.098997 1.294926 -0.868649 17 8 0 3.147994 -1.028670 -0.263573 18 1 0 -0.797470 2.924450 1.180109 19 1 0 0.823478 -0.264544 2.229685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343416 0.000000 3 C 2.485390 1.487074 0.000000 4 C 2.942957 2.485751 1.343569 0.000000 5 H 2.637912 2.187208 3.497651 4.654814 0.000000 6 H 1.080683 2.142600 2.772583 2.705403 3.718561 7 C 2.441370 1.473172 2.526077 3.778374 1.090405 8 C 3.777343 2.525298 1.473384 2.442351 3.922652 9 H 4.022521 3.487415 2.139084 1.080275 5.611900 10 C 4.214382 2.873048 2.468660 3.674203 3.441550 11 C 3.673545 2.468895 2.875219 4.216987 2.130415 12 H 4.654347 3.497086 2.187470 2.639450 5.012467 13 H 5.300524 3.960415 3.470237 4.572864 4.305389 14 H 4.572030 3.470256 3.962032 5.302573 2.494409 15 S 4.109096 4.051503 3.670012 3.438189 5.655480 16 O 3.438767 3.726748 3.881470 3.860099 5.016466 17 O 4.932063 4.880565 4.166860 3.504829 6.742525 18 H 1.080447 2.137644 3.486407 4.022985 2.439236 19 H 2.706152 2.772815 2.142269 1.080271 4.920323 6 7 8 9 10 6 H 0.000000 7 C 3.452972 0.000000 8 C 4.217930 2.832367 0.000000 9 H 3.725989 4.663686 2.706410 0.000000 10 C 4.916179 2.437173 1.346883 4.047158 0.000000 11 C 4.600178 1.346785 2.438854 4.879474 1.458189 12 H 4.920914 3.922246 1.089964 2.444065 2.130156 13 H 5.998986 3.392555 2.133898 4.768891 1.088981 14 H 5.560297 2.134009 3.393834 5.937132 2.184028 15 S 3.840444 5.029700 4.351689 3.742179 5.184845 16 O 3.228683 4.638122 4.797117 4.480092 5.439487 17 O 4.438968 6.020385 4.820397 3.448820 5.877275 18 H 1.799438 2.702602 4.661015 5.102710 4.874286 19 H 2.097243 4.218198 3.453274 1.797530 4.599790 11 12 13 14 15 11 C 0.000000 12 H 3.442364 0.000000 13 H 2.183589 2.493611 0.000000 14 H 1.088504 4.305717 2.457694 0.000000 15 S 5.500446 4.544346 5.943700 6.413737 0.000000 16 O 5.377144 5.267229 6.314295 6.233650 1.407095 17 O 6.429078 4.729691 6.578480 7.405146 1.407694 18 H 4.043144 5.609911 5.932290 4.764555 4.827152 19 H 4.917703 3.719705 5.560190 5.999876 3.498219 16 17 18 19 16 O 0.000000 17 O 2.620231 0.000000 18 H 3.904136 5.768714 0.000000 19 H 3.695750 3.493365 3.728105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5489481 0.5512488 0.5056053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0172284764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132843869569E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.15D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074736 0.000013278 0.000011558 2 6 -0.000067297 -0.000003233 0.000034619 3 6 -0.000050081 -0.000005997 0.000083043 4 6 -0.000130202 0.000028728 0.000133061 5 1 -0.000007160 -0.000004564 0.000001346 6 1 -0.000007246 0.000002707 0.000001408 7 6 -0.000063870 -0.000031621 0.000012616 8 6 -0.000006709 -0.000003704 0.000031239 9 1 -0.000011108 0.000003600 0.000014257 10 6 0.000014662 -0.000029541 -0.000005817 11 6 -0.000020261 -0.000038017 -0.000004394 12 1 0.000001592 0.000001888 0.000002885 13 1 0.000007276 -0.000000062 -0.000000800 14 1 -0.000000184 -0.000004938 -0.000001125 15 16 0.000315985 0.000092077 -0.000171881 16 8 0.000336540 0.000022566 0.000012884 17 8 -0.000212362 -0.000043208 -0.000165942 18 1 -0.000006457 -0.000000212 -0.000001090 19 1 -0.000018381 0.000000252 0.000012130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336540 RMS 0.000083058 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048645690 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 12.10905 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 0.011262 1.761759 0.853572 2 6 0 -0.931776 0.813563 0.528502 3 6 0 -0.632208 -0.603776 0.661525 4 6 0 0.594930 -1.038638 1.109804 5 1 0 -2.373203 2.265266 -0.229058 6 1 0 0.818570 1.592451 1.558032 7 6 0 -2.175424 1.197868 -0.124637 8 6 0 -1.611850 -1.553281 0.144361 9 1 0 0.850007 -2.090756 1.130758 10 6 0 -2.766372 -1.137611 -0.431996 11 6 0 -3.057805 0.271715 -0.573692 12 1 0 -1.383709 -2.612393 0.256242 13 1 0 -3.504778 -1.848177 -0.804054 14 1 0 -3.994945 0.554671 -1.047594 15 16 0 1.930200 -0.169592 -0.579182 16 8 0 1.399097 1.190295 -0.523717 17 8 0 3.206717 -0.646950 -0.148359 18 1 0 -0.094442 2.799440 0.557580 19 1 0 1.197692 -0.469748 1.810984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376251 0.000000 3 C 2.459002 1.454746 0.000000 4 C 2.872028 2.469695 1.376927 0.000000 5 H 2.666698 2.181525 3.472118 4.638766 0.000000 6 H 1.084747 2.174928 2.780629 2.678349 3.719380 7 C 2.460988 1.456346 2.499098 3.768378 1.090577 8 C 3.758585 2.492392 1.459013 2.463091 3.911573 9 H 3.952492 3.460135 2.151337 1.082800 5.586869 10 C 4.215955 2.845238 2.456710 3.699364 3.431521 11 C 3.698174 2.455287 2.859330 4.230090 2.135814 12 H 4.629898 3.466345 2.182556 2.668387 5.000617 13 H 5.304893 3.934578 3.456604 4.596283 4.304822 14 H 4.595780 3.454579 3.946022 5.316010 2.495233 15 S 3.076560 3.222493 2.879896 2.321823 4.956854 16 O 2.037052 2.584967 2.957987 2.878058 3.933526 17 O 4.125127 4.440536 3.923662 2.925376 6.294682 18 H 1.084236 2.155384 3.447009 3.938404 2.469188 19 H 2.702568 2.797549 2.165122 1.085638 4.938964 6 7 8 9 10 6 H 0.000000 7 C 3.457033 0.000000 8 C 4.219128 2.821134 0.000000 9 H 3.708041 4.641584 2.706031 0.000000 10 C 4.925978 2.428611 1.355688 4.053256 0.000000 11 C 4.616804 1.355731 2.436595 4.874158 1.446102 12 H 4.921932 3.910240 1.089167 2.454867 2.135512 13 H 6.009053 3.392223 2.137669 4.771425 1.090218 14 H 5.571015 2.139208 3.397552 5.934397 2.179948 15 S 2.984661 4.351173 3.870947 2.789548 4.797553 16 O 2.198277 3.596737 4.127873 3.715385 4.772702 17 O 3.691874 5.689583 4.911793 3.045456 5.999916 18 H 1.814199 2.713105 4.628116 5.013435 4.859922 19 H 2.111962 4.231488 3.441686 1.791998 4.603347 11 12 13 14 15 11 C 0.000000 12 H 3.436491 0.000000 13 H 2.178713 2.491423 0.000000 14 H 1.087602 4.306836 2.464397 0.000000 15 S 5.007492 4.200858 5.692732 5.987597 0.000000 16 O 4.550853 4.776273 5.775715 5.456570 1.460973 17 O 6.345793 5.009859 6.849602 7.356389 1.429326 18 H 4.055945 5.571441 5.923240 4.778023 3.769158 19 H 4.934137 3.697537 5.554432 6.015346 2.517847 16 17 18 19 16 O 0.000000 17 O 2.604583 0.000000 18 H 2.447286 4.824272 0.000000 19 H 2.871783 2.811869 3.732053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254332 0.6934954 0.5933511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6690496782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.021066 -0.003761 -0.017982 Rot= 0.999996 -0.000237 -0.001392 0.002337 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392351436233E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002601069 -0.000570032 -0.001966139 2 6 -0.000230270 -0.000730001 -0.000457372 3 6 -0.000392287 0.000322946 -0.000508152 4 6 0.001656229 0.000541111 -0.001623656 5 1 0.000024710 -0.000006097 0.000006873 6 1 -0.000201105 0.000055087 0.000072435 7 6 0.000471989 -0.000003595 0.000200082 8 6 0.000252245 0.000144545 0.000252359 9 1 0.000047389 0.000023761 -0.000093112 10 6 -0.000150370 0.000269739 0.000027102 11 6 -0.000013250 -0.000238746 0.000088127 12 1 0.000003440 0.000009277 0.000010024 13 1 0.000005509 0.000003211 0.000009196 14 1 0.000005296 0.000012133 0.000020355 15 16 -0.001697308 -0.001045871 0.001808089 16 8 -0.002275502 0.001030063 0.002083926 17 8 -0.000145266 0.000379113 0.000195355 18 1 0.000160816 -0.000073249 -0.000173648 19 1 -0.000123333 -0.000123396 0.000048156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601069 RMS 0.000802370 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 = 0.000003742 at pt 42 Maximum DWI gradient std dev = 0.071604654 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.26902 # 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 0.028733 1.756052 0.837794 2 6 0 -0.931488 0.809793 0.525378 3 6 0 -0.633331 -0.602091 0.658431 4 6 0 0.605748 -1.034152 1.096398 5 1 0 -2.370874 2.264628 -0.227966 6 1 0 0.814716 1.591735 1.568118 7 6 0 -2.172761 1.197384 -0.123483 8 6 0 -1.610796 -1.552165 0.145801 9 1 0 0.855817 -2.087643 1.119895 10 6 0 -2.766947 -1.136195 -0.431595 11 6 0 -3.057671 0.270735 -0.572888 12 1 0 -1.383259 -2.611322 0.257397 13 1 0 -3.504285 -1.848134 -0.803312 14 1 0 -3.994548 0.555893 -1.045823 15 16 0 1.924814 -0.171827 -0.573774 16 8 0 1.386238 1.194826 -0.511239 17 8 0 3.206065 -0.644897 -0.147215 18 1 0 -0.076172 2.792521 0.535495 19 1 0 1.193238 -0.473869 1.817630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383847 0.000000 3 C 2.455878 1.449144 0.000000 4 C 2.860954 2.467649 1.383404 0.000000 5 H 2.674436 2.180804 3.467396 4.636396 0.000000 6 H 1.085423 2.178983 2.781590 2.676092 3.718426 7 C 2.466321 1.453274 2.493862 3.766692 1.090493 8 C 3.756489 2.486842 1.456320 2.466787 3.909646 9 H 3.941781 3.455872 2.153457 1.083020 5.583058 10 C 4.218088 2.841052 2.454739 3.704085 3.429860 11 C 3.704333 2.453045 2.855766 4.232007 2.136884 12 H 4.626503 3.461205 2.181795 2.673488 4.998585 13 H 5.307127 3.930557 3.454228 4.600417 4.304701 14 H 4.601650 3.451880 3.942486 5.317902 2.494992 15 S 3.050305 3.214059 2.871857 2.296305 4.950640 16 O 1.994413 2.568011 2.945453 2.856922 3.916709 17 O 4.102467 4.437099 3.923245 2.908563 6.290795 18 H 1.084739 2.159370 3.442228 3.927220 2.475318 19 H 2.699758 2.798600 2.167149 1.085927 4.938291 6 7 8 9 10 6 H 0.000000 7 C 3.455727 0.000000 8 C 4.217843 2.819279 0.000000 9 H 3.706807 4.637853 2.705509 0.000000 10 C 4.926334 2.427670 1.357609 4.054232 0.000000 11 C 4.617828 1.357832 2.435760 4.872664 1.443585 12 H 4.920850 3.908276 1.089055 2.455933 2.136656 13 H 6.009172 3.392683 2.138624 4.771434 1.090274 14 H 5.570878 2.140357 3.397963 5.933352 2.178863 15 S 2.988339 4.343688 3.863115 2.771574 4.791956 16 O 2.192692 3.580060 4.118237 3.703586 4.763292 17 O 3.696408 5.685625 4.910309 3.034921 5.999926 18 H 1.817108 2.715585 4.624201 5.002613 4.859048 19 H 2.114770 4.229770 3.438072 1.790239 4.602255 11 12 13 14 15 11 C 0.000000 12 H 3.435008 0.000000 13 H 2.177651 2.491247 0.000000 14 H 1.087530 4.306793 2.465465 0.000000 15 S 5.002102 4.193487 5.686635 5.982580 0.000000 16 O 4.539391 4.769453 5.767333 5.444894 1.470277 17 O 6.344602 5.009235 6.848871 7.355149 1.430857 18 H 4.059219 5.566627 5.922841 4.780873 3.744567 19 H 4.933481 3.693422 5.551996 6.014391 2.518977 16 17 18 19 16 O 0.000000 17 O 2.613210 0.000000 18 H 2.405603 4.801564 0.000000 19 H 2.871484 2.818038 3.731565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385459 0.6958796 0.5946059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9854971929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000204 -0.000081 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464226094635E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006157895 -0.001631576 -0.004913091 2 6 -0.000318275 -0.001527279 -0.001138615 3 6 -0.000802803 0.000658748 -0.001162806 4 6 0.003877113 0.001423761 -0.004099892 5 1 0.000060231 -0.000016203 0.000024143 6 1 -0.000301553 0.000065271 0.000180153 7 6 0.001003734 -0.000077744 0.000498540 8 6 0.000510922 0.000376267 0.000574148 9 1 0.000133778 0.000071888 -0.000245144 10 6 -0.000317524 0.000584704 0.000060777 11 6 -0.000019599 -0.000513169 0.000222956 12 1 0.000011768 0.000025393 0.000025845 13 1 0.000016171 0.000003574 0.000015692 14 1 0.000012133 0.000030897 0.000040215 15 16 -0.004301896 -0.002380300 0.004528404 16 8 -0.005679229 0.002449963 0.005286248 17 8 -0.000250785 0.000818509 0.000468925 18 1 0.000427088 -0.000162143 -0.000503616 19 1 -0.000219168 -0.000200561 0.000137118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157895 RMS 0.001965155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005253 at pt 68 Maximum DWI gradient std dev = 0.038553625 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 0.53800 # 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 0.046749 1.750548 0.822204 2 6 0 -0.931818 0.805682 0.522144 3 6 0 -0.635115 -0.600275 0.655159 4 6 0 0.616854 -1.029582 1.083511 5 1 0 -2.368730 2.263953 -0.226982 6 1 0 0.809483 1.592233 1.578999 7 6 0 -2.170107 1.196946 -0.122049 8 6 0 -1.609614 -1.550996 0.147386 9 1 0 0.860637 -2.084719 1.110821 10 6 0 -2.767721 -1.134618 -0.431351 11 6 0 -3.057664 0.269423 -0.572183 12 1 0 -1.382755 -2.610246 0.258318 13 1 0 -3.503660 -1.848178 -0.802883 14 1 0 -3.994041 0.557060 -1.044480 15 16 0 1.919825 -0.174448 -0.568634 16 8 0 1.373139 1.200431 -0.498982 17 8 0 3.205712 -0.643209 -0.146104 18 1 0 -0.060169 2.786354 0.516124 19 1 0 1.187481 -0.478670 1.825576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392983 0.000000 3 C 2.453409 1.443066 0.000000 4 C 2.849987 2.466112 1.391120 0.000000 5 H 2.683080 2.180014 3.462282 4.634488 0.000000 6 H 1.086078 2.183514 2.783421 2.675168 3.716694 7 C 2.472356 1.449632 2.488022 3.765362 1.090397 8 C 3.754879 2.480682 1.453049 2.470903 3.907716 9 H 3.931283 3.451645 2.156033 1.083278 5.579380 10 C 4.220998 2.836275 2.452353 3.709607 3.428009 11 C 3.711526 2.450377 2.851576 4.234479 2.138211 12 H 4.623633 3.455650 2.180925 2.679156 4.996547 13 H 5.310098 3.925944 3.451333 4.605129 4.304573 14 H 4.608353 3.448672 3.938347 5.320350 2.494679 15 S 3.024641 3.206605 2.864737 2.271249 4.945121 16 O 1.951275 2.551735 2.933883 2.837113 3.899571 17 O 4.080042 4.434523 3.923751 2.891959 6.287491 18 H 1.085362 2.163994 3.437899 3.916842 2.480839 19 H 2.697673 2.799986 2.169451 1.086176 4.937774 6 7 8 9 10 6 H 0.000000 7 C 3.453661 0.000000 8 C 4.216804 2.817434 0.000000 9 H 3.706991 4.634081 2.704664 0.000000 10 C 4.926825 2.426726 1.359970 4.055363 0.000000 11 C 4.618683 1.360396 2.434862 4.871095 1.440566 12 H 4.920461 3.906317 1.088936 2.456776 2.138049 13 H 6.009408 3.393328 2.139799 4.771300 1.090326 14 H 5.570284 2.141744 3.398520 5.932303 2.177513 15 S 2.994386 4.336784 3.855452 2.755283 4.786841 16 O 2.188430 3.563241 4.109132 3.694095 4.754340 17 O 3.703389 5.682093 4.908929 3.026085 6.000396 18 H 1.819869 2.717595 4.620536 4.992885 4.858247 19 H 2.119509 4.227804 3.433649 1.788042 4.600827 11 12 13 14 15 11 C 0.000000 12 H 3.433299 0.000000 13 H 2.176319 2.491011 0.000000 14 H 1.087475 4.306730 2.466578 0.000000 15 S 4.997241 4.186167 5.680707 5.977904 0.000000 16 O 4.528151 4.763373 5.759301 5.433058 1.481219 17 O 6.343841 5.008675 6.848283 7.354194 1.432402 18 H 4.062552 5.562283 5.922524 4.783366 3.723362 19 H 4.932559 3.688635 5.548977 6.013163 2.522126 16 17 18 19 16 O 0.000000 17 O 2.623329 0.000000 18 H 2.366425 4.781885 0.000000 19 H 2.873573 2.826279 3.732516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508683 0.6980967 0.5957345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2737120052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000143 -0.000070 -0.000060 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610085385927E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011126694 -0.003105520 -0.009034481 2 6 -0.000578692 -0.002604630 -0.002009338 3 6 -0.001425255 0.001078808 -0.002061414 4 6 0.006841767 0.002691368 -0.007295646 5 1 0.000103101 -0.000032945 0.000044859 6 1 -0.000465289 0.000104116 0.000413496 7 6 0.001678521 -0.000182337 0.000980010 8 6 0.000860294 0.000706719 0.001040076 9 1 0.000220637 0.000135605 -0.000412564 10 6 -0.000590954 0.001036345 0.000068635 11 6 -0.000062644 -0.000961595 0.000376984 12 1 0.000024912 0.000049051 0.000039283 13 1 0.000035697 0.000000458 0.000015793 14 1 0.000024775 0.000055997 0.000055759 15 16 -0.007467836 -0.004525842 0.007855330 16 8 -0.010430945 0.004921562 0.009590914 17 8 -0.000244366 0.001234976 0.000869473 18 1 0.000733764 -0.000278532 -0.000869848 19 1 -0.000384183 -0.000323606 0.000332679 ------------------------------------------------------------------- Cartesian Forces: Max 0.011126694 RMS 0.003547398 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 = 0.000005492 at pt 68 Maximum DWI gradient std dev = 0.016234273 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 0.80703 # 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 0.065212 1.745203 0.806727 2 6 0 -0.932678 0.801417 0.518840 3 6 0 -0.637399 -0.598495 0.651764 4 6 0 0.628083 -1.025017 1.071222 5 1 0 -2.366753 2.263272 -0.226103 6 1 0 0.802941 1.593732 1.590289 7 6 0 -2.167465 1.196577 -0.120384 8 6 0 -1.608310 -1.549807 0.149089 9 1 0 0.864784 -2.081977 1.102936 10 6 0 -2.768670 -1.132915 -0.431235 11 6 0 -3.057764 0.267833 -0.571554 12 1 0 -1.382237 -2.609212 0.259022 13 1 0 -3.502928 -1.848295 -0.802696 14 1 0 -3.993456 0.558185 -1.043487 15 16 0 1.915191 -0.177367 -0.563789 16 8 0 1.359897 1.206947 -0.486878 17 8 0 3.205563 -0.641803 -0.144983 18 1 0 -0.045879 2.780835 0.498964 19 1 0 1.180689 -0.484064 1.834373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403352 0.000000 3 C 2.451652 1.436876 0.000000 4 C 2.839173 2.465149 1.399754 0.000000 5 H 2.692506 2.179113 3.457026 4.633028 0.000000 6 H 1.086810 2.188182 2.785905 2.675416 3.714098 7 C 2.478986 1.445496 2.481853 3.764372 1.090290 8 C 3.753699 2.474156 1.449256 2.475315 3.905840 9 H 3.921015 3.447607 2.158896 1.083603 5.575874 10 C 4.224572 2.831104 2.449654 3.715771 3.426034 11 C 3.719578 2.447379 2.846963 4.237410 2.139769 12 H 4.621257 3.449927 2.179910 2.685279 4.994569 13 H 5.313671 3.920921 3.448001 4.610272 4.304456 14 H 4.615744 3.445053 3.933815 5.323265 2.494314 15 S 2.999502 3.200072 2.858433 2.246869 4.940223 16 O 1.907706 2.536104 2.923238 2.818669 3.882235 17 O 4.057752 4.432672 3.924926 2.875659 6.284644 18 H 1.086090 2.169079 3.434110 3.907200 2.485971 19 H 2.696289 2.801679 2.171889 1.086464 4.937384 6 7 8 9 10 6 H 0.000000 7 C 3.450717 0.000000 8 C 4.215807 2.815652 0.000000 9 H 3.708392 4.630330 2.703557 0.000000 10 C 4.927228 2.425822 1.362722 4.056648 0.000000 11 C 4.619158 1.363361 2.433939 4.869488 1.437136 12 H 4.920570 3.904428 1.088821 2.457493 2.139650 13 H 6.009529 3.394151 2.141161 4.771054 1.090361 14 H 5.569072 2.143340 3.399234 5.931280 2.175953 15 S 3.002323 4.330405 3.847967 2.740231 4.782176 16 O 2.185045 3.546365 4.100537 3.686417 4.745853 17 O 3.712327 5.678880 4.907578 3.018386 6.001217 18 H 1.822278 2.719300 4.617149 4.984077 4.857603 19 H 2.125913 4.225608 3.428484 1.785531 4.599068 11 12 13 14 15 11 C 0.000000 12 H 3.431419 0.000000 13 H 2.174763 2.490697 0.000000 14 H 1.087448 4.306669 2.467741 0.000000 15 S 4.992850 4.178985 5.674953 5.973547 0.000000 16 O 4.517171 4.758018 5.751636 5.421171 1.493517 17 O 6.343396 5.008176 6.847778 7.353445 1.433931 18 H 4.066035 5.558419 5.922360 4.785676 3.704888 19 H 4.931360 3.683283 5.545406 6.011666 2.526804 16 17 18 19 16 O 0.000000 17 O 2.634625 0.000000 18 H 2.329208 4.764555 0.000000 19 H 2.877471 2.835992 3.734615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624075 0.7001659 0.5967479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5380596943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000094 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851212742577E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017340545 -0.004868976 -0.014059495 2 6 -0.001051561 -0.003863014 -0.003113456 3 6 -0.002307136 0.001475367 -0.003205424 4 6 0.010441190 0.004208092 -0.010938916 5 1 0.000150481 -0.000052999 0.000063741 6 1 -0.000707258 0.000193814 0.000706784 7 6 0.002477709 -0.000270134 0.001653391 8 6 0.001319210 0.001099598 0.001652040 9 1 0.000305736 0.000202774 -0.000581249 10 6 -0.000995311 0.001629864 0.000042352 11 6 -0.000151096 -0.001611347 0.000547127 12 1 0.000040013 0.000075234 0.000046744 13 1 0.000063260 -0.000006392 0.000008471 14 1 0.000044174 0.000086202 0.000062587 15 16 -0.010963885 -0.007556806 0.011582608 16 8 -0.016314383 0.008539756 0.014778222 17 8 -0.000116592 0.001614138 0.001379009 18 1 0.001038889 -0.000402020 -0.001225060 19 1 -0.000613986 -0.000493150 0.000600523 ------------------------------------------------------------------- Cartesian Forces: Max 0.017340545 RMS 0.005480278 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 = 0.000003983 at pt 69 Maximum DWI gradient std dev = 0.008383835 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 1.07608 # 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 0.083980 1.739930 0.791306 2 6 0 -0.933868 0.797232 0.515450 3 6 0 -0.639951 -0.596922 0.648269 4 6 0 0.639304 -1.020496 1.059451 5 1 0 -2.364905 2.262610 -0.225330 6 1 0 0.795363 1.596091 1.601380 7 6 0 -2.164849 1.196285 -0.118540 8 6 0 -1.606916 -1.548627 0.150884 9 1 0 0.868547 -2.079394 1.095747 10 6 0 -2.769765 -1.131136 -0.431201 11 6 0 -3.057944 0.266042 -0.570968 12 1 0 -1.381743 -2.608250 0.259542 13 1 0 -3.502112 -1.848472 -0.802686 14 1 0 -3.992805 0.559293 -1.042775 15 16 0 1.910815 -0.180540 -0.559170 16 8 0 1.346559 1.214229 -0.474861 17 8 0 3.205567 -0.640585 -0.143844 18 1 0 -0.032984 2.775836 0.483675 19 1 0 1.173215 -0.489877 1.843452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414493 0.000000 3 C 2.450594 1.430977 0.000000 4 C 2.828469 2.464740 1.408893 0.000000 5 H 2.702550 2.178062 3.451893 4.631923 0.000000 6 H 1.087647 2.192638 2.788881 2.676671 3.710580 7 C 2.486081 1.441007 2.475662 3.763650 1.090172 8 C 3.752849 2.467582 1.445045 2.479904 3.904051 9 H 3.910942 3.443897 2.161834 1.084037 5.572563 10 C 4.228640 2.825821 2.446783 3.722370 3.424004 11 C 3.728246 2.444210 2.842170 4.240647 2.141508 12 H 4.619284 3.444327 2.178716 2.691737 4.992693 13 H 5.317658 3.915751 3.444359 4.615672 4.304367 14 H 4.623628 3.441188 3.929134 5.326493 2.493907 15 S 2.974779 3.194224 2.852664 2.223105 4.935809 16 O 1.863772 2.520903 2.913402 2.801485 3.864755 17 O 4.035549 4.431355 3.926494 2.859712 6.282144 18 H 1.086931 2.174276 3.430889 3.898157 2.490771 19 H 2.695456 2.803576 2.174280 1.086865 4.937037 6 7 8 9 10 6 H 0.000000 7 C 3.446858 0.000000 8 C 4.214752 2.813970 0.000000 9 H 3.710824 4.626669 2.702294 0.000000 10 C 4.927402 2.424988 1.365774 4.058088 0.000000 11 C 4.619102 1.366624 2.433018 4.867888 1.433417 12 H 4.921057 3.902652 1.088719 2.458197 2.141401 13 H 6.009396 3.395125 2.142655 4.770747 1.090369 14 H 5.567141 2.145086 3.400091 5.930320 2.174258 15 S 3.011416 4.324447 3.840608 2.725934 4.777848 16 O 2.181837 3.529487 4.092426 3.680117 4.737802 17 O 3.722581 5.675923 4.906261 3.011382 6.002317 18 H 1.824068 2.720753 4.614001 4.976008 4.857098 19 H 2.133690 4.223178 3.422699 1.782821 4.596994 11 12 13 14 15 11 C 0.000000 12 H 3.429424 0.000000 13 H 2.173050 2.490292 0.000000 14 H 1.087458 4.306623 2.468958 0.000000 15 S 4.988801 4.171930 5.669310 5.969419 0.000000 16 O 4.506433 4.753349 5.744320 5.409277 1.506942 17 O 6.343183 5.007778 6.847337 7.352846 1.435451 18 H 4.069610 5.554977 5.922314 4.787829 3.688637 19 H 4.929862 3.677511 5.541345 6.009894 2.532259 16 17 18 19 16 O 0.000000 17 O 2.646850 0.000000 18 H 2.293589 4.749097 0.000000 19 H 2.882464 2.846492 3.737485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732610 0.7021230 0.5976639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7850566390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120086390606E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024025455 -0.006770072 -0.019441409 2 6 -0.001578583 -0.004978551 -0.004369292 3 6 -0.003210334 0.001650185 -0.004475800 4 6 0.014173291 0.005765536 -0.014591682 5 1 0.000196233 -0.000071536 0.000078965 6 1 -0.000989945 0.000324207 0.000980045 7 6 0.003291276 -0.000306395 0.002433957 8 6 0.001824057 0.001479345 0.002333751 9 1 0.000397110 0.000267700 -0.000757367 10 6 -0.001482252 0.002267563 0.000004869 11 6 -0.000268333 -0.002357099 0.000735201 12 1 0.000051459 0.000097342 0.000047973 13 1 0.000094709 -0.000016653 -0.000003708 14 1 0.000068736 0.000119195 0.000061343 15 16 -0.014506901 -0.011132946 0.015377548 16 8 -0.022606387 0.012877520 0.020304444 17 8 0.000075932 0.001980676 0.001941321 18 1 0.001310499 -0.000514041 -0.001527092 19 1 -0.000866024 -0.000681976 0.000866933 ------------------------------------------------------------------- Cartesian Forces: Max 0.024025455 RMS 0.007546058 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 = 0.000001669 at pt 25 Maximum DWI gradient std dev = 0.005517275 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 1.34516 # 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 0.102910 1.734610 0.775853 2 6 0 -0.935151 0.793350 0.511954 3 6 0 -0.642508 -0.595695 0.644696 4 6 0 0.650396 -1.016019 1.048060 5 1 0 -2.363151 2.261986 -0.224634 6 1 0 0.787068 1.599136 1.611727 7 6 0 -2.162290 1.196071 -0.116571 8 6 0 -1.605483 -1.547487 0.152737 9 1 0 0.872223 -2.076919 1.088766 10 6 0 -2.770961 -1.129337 -0.431203 11 6 0 -3.058172 0.264141 -0.570386 12 1 0 -1.381310 -2.607383 0.259927 13 1 0 -3.501235 -1.848697 -0.802786 14 1 0 -3.992099 0.560408 -1.042267 15 16 0 1.906576 -0.183921 -0.554679 16 8 0 1.333164 1.222118 -0.462851 17 8 0 3.205665 -0.639457 -0.142682 18 1 0 -0.021143 2.771206 0.469874 19 1 0 1.165427 -0.495916 1.852274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425897 0.000000 3 C 2.450136 1.425730 0.000000 4 C 2.817764 2.464789 1.418089 0.000000 5 H 2.713034 2.176842 3.447127 4.631040 0.000000 6 H 1.088629 2.196550 2.792153 2.678700 3.706140 7 C 2.493507 1.436349 2.469755 3.763099 1.090045 8 C 3.752204 2.461280 1.440574 2.484563 3.902378 9 H 3.900962 3.440604 2.164633 1.084607 5.569449 10 C 4.233002 2.820721 2.443899 3.729174 3.421995 11 C 3.737255 2.441053 2.837459 4.244014 2.143358 12 H 4.617574 3.439122 2.177330 2.698411 4.990949 13 H 5.321846 3.910721 3.440572 4.621150 4.304325 14 H 4.631782 3.437266 3.924560 5.329854 2.493464 15 S 2.950303 3.188758 2.847084 2.199806 4.931730 16 O 1.819495 2.505862 2.904201 2.785370 3.847183 17 O 4.013351 4.430332 3.928144 2.844128 6.279872 18 H 1.087908 2.179243 3.428218 3.889517 2.495325 19 H 2.694971 2.805546 2.176426 1.087439 4.936642 6 7 8 9 10 6 H 0.000000 7 C 3.442120 0.000000 8 C 4.213572 2.812414 0.000000 9 H 3.714043 4.623156 2.701014 0.000000 10 C 4.927240 2.424251 1.369004 4.059681 0.000000 11 C 4.618409 1.370053 2.432120 4.866349 1.429560 12 H 4.921791 3.901018 1.088634 2.459020 2.143224 13 H 6.008908 3.396215 2.144208 4.770450 1.090346 14 H 5.564448 2.146900 3.401057 5.929454 2.172514 15 S 3.020912 4.318795 3.833315 2.711870 4.773720 16 O 2.178128 3.512661 4.084766 3.674728 4.730136 17 O 3.733478 5.673164 4.904991 3.004615 6.003606 18 H 1.825043 2.722036 4.611054 4.968445 4.856714 19 H 2.142490 4.220530 3.416455 1.780023 4.594631 11 12 13 14 15 11 C 0.000000 12 H 3.427380 0.000000 13 H 2.171267 2.489789 0.000000 14 H 1.087504 4.306603 2.470240 0.000000 15 S 4.984950 4.164966 5.663696 5.965411 0.000000 16 O 4.495900 4.749301 5.737323 5.397408 1.521243 17 O 6.343112 5.007511 6.846934 7.352328 1.436971 18 H 4.073213 5.551879 5.922348 4.789853 3.674042 19 H 4.928057 3.671475 5.536885 6.007850 2.537729 16 17 18 19 16 O 0.000000 17 O 2.659742 0.000000 18 H 2.259158 4.734990 0.000000 19 H 2.887834 2.857101 3.740731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835911 0.7040119 0.5985068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0226270819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165767329474E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030105344 -0.008644387 -0.024467221 2 6 -0.001885404 -0.005609775 -0.005625568 3 6 -0.003787105 0.001469041 -0.005690722 4 6 0.017397739 0.007146862 -0.017811821 5 1 0.000233884 -0.000083807 0.000091117 6 1 -0.001255521 0.000467537 0.001144320 7 6 0.003967556 -0.000282626 0.003182662 8 6 0.002260223 0.001758746 0.002962812 9 1 0.000501777 0.000326671 -0.000945561 10 6 -0.001953520 0.002804062 -0.000002464 11 6 -0.000380918 -0.003019036 0.000945725 12 1 0.000053898 0.000109716 0.000045582 13 1 0.000123915 -0.000028997 -0.000016067 14 1 0.000095113 0.000151574 0.000056044 15 16 -0.017830838 -0.014692957 0.018897978 16 8 -0.028332509 0.017206960 0.025446334 17 8 0.000248035 0.002374862 0.002481916 18 1 0.001520461 -0.000602557 -0.001744359 19 1 -0.001082128 -0.000851891 0.001049294 ------------------------------------------------------------------- Cartesian Forces: Max 0.030105344 RMS 0.009452927 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 = 0.000004921 at pt 27 Maximum DWI gradient std dev = 0.004458918 at pt 25 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 1.61424 # 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 0.121871 1.729138 0.760295 2 6 0 -0.936306 0.789918 0.508335 3 6 0 -0.644842 -0.594883 0.641052 4 6 0 0.661277 -1.011574 1.036894 5 1 0 -2.361469 2.261414 -0.223976 6 1 0 0.778379 1.602680 1.620899 7 6 0 -2.159816 1.195927 -0.114525 8 6 0 -1.604063 -1.546414 0.154615 9 1 0 0.876066 -2.074487 1.081603 10 6 0 -2.772215 -1.127574 -0.431195 11 6 0 -3.058422 0.262221 -0.569772 12 1 0 -1.380972 -2.606626 0.260230 13 1 0 -3.500323 -1.848964 -0.802941 14 1 0 -3.991342 0.561551 -1.041885 15 16 0 1.902357 -0.187475 -0.550218 16 8 0 1.319762 1.230470 -0.450786 17 8 0 3.205800 -0.638331 -0.141493 18 1 0 -0.010086 2.766821 0.457225 19 1 0 1.157643 -0.502021 1.860403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437134 0.000000 3 C 2.450130 1.421351 0.000000 4 C 2.806950 2.465161 1.426979 0.000000 5 H 2.723799 2.175470 3.442893 4.630253 0.000000 6 H 1.089787 2.199665 2.795522 2.681250 3.700830 7 C 2.501143 1.431703 2.464354 3.762631 1.089912 8 C 3.751657 2.455497 1.436015 2.489224 3.900839 9 H 3.890965 3.437753 2.167135 1.085319 5.566526 10 C 4.237473 2.816035 2.441145 3.735988 3.420072 11 C 3.746355 2.438063 2.833035 4.247363 2.145248 12 H 4.615999 3.434501 2.175781 2.705214 4.989353 13 H 5.326050 3.906063 3.436802 4.626568 4.304346 14 H 4.640002 3.433450 3.920290 5.333189 2.492989 15 S 2.925915 3.183369 2.841361 2.176774 4.927850 16 O 1.774917 2.490751 2.895460 2.770118 3.829589 17 O 3.991083 4.429358 3.929594 2.828870 6.277723 18 H 1.089059 2.183721 3.426041 3.881110 2.499694 19 H 2.694648 2.807457 2.178162 1.088205 4.936128 6 7 8 9 10 6 H 0.000000 7 C 3.436588 0.000000 8 C 4.212222 2.811001 0.000000 9 H 3.717787 4.619838 2.699854 0.000000 10 C 4.926672 2.423627 1.372289 4.061423 0.000000 11 C 4.617024 1.373516 2.431266 4.864919 1.425710 12 H 4.922649 3.899544 1.088565 2.460091 2.145045 13 H 6.008007 3.397386 2.145752 4.770236 1.090294 14 H 5.560990 2.148701 3.402092 5.928706 2.170797 15 S 3.030137 4.313337 3.826028 2.697578 4.769652 16 O 2.173365 3.495958 4.077541 3.669853 4.722820 17 O 3.744399 5.670543 4.903782 2.997693 6.004993 18 H 1.825114 2.723223 4.608289 4.961187 4.856434 19 H 2.151968 4.217689 3.409910 1.777207 4.592006 11 12 13 14 15 11 C 0.000000 12 H 3.425350 0.000000 13 H 2.169504 2.489183 0.000000 14 H 1.087579 4.306608 2.471594 0.000000 15 S 4.981158 4.158049 5.658036 5.961414 0.000000 16 O 4.485549 4.745820 5.730632 5.385598 1.536187 17 O 6.343097 5.007399 6.846549 7.351820 1.438502 18 H 4.076774 5.549060 5.922435 4.791757 3.660634 19 H 4.925953 3.665308 5.532116 6.005539 2.542564 16 17 18 19 16 O 0.000000 17 O 2.673054 0.000000 18 H 2.225613 4.721805 0.000000 19 H 2.892991 2.867248 3.744038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935744 0.7058740 0.5993005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2582320542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000022 -0.000040 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220508514508E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.79D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034671050 -0.010306266 -0.028504223 2 6 -0.001772302 -0.005626749 -0.006743034 3 6 -0.003813905 0.000959548 -0.006710271 4 6 0.019669225 0.008198408 -0.020319122 5 1 0.000259167 -0.000087519 0.000102607 6 1 -0.001450493 0.000593128 0.001153504 7 6 0.004400326 -0.000211429 0.003777668 8 6 0.002533960 0.001879304 0.003434883 9 1 0.000619460 0.000376405 -0.001140498 10 6 -0.002317900 0.003130093 0.000055296 11 6 -0.000458895 -0.003447872 0.001180371 12 1 0.000044781 0.000109795 0.000043762 13 1 0.000145512 -0.000041330 -0.000023815 14 1 0.000119372 0.000180091 0.000051954 15 16 -0.020750840 -0.017742989 0.021909468 16 8 -0.032651084 0.020840948 0.029553356 17 8 0.000320751 0.002830032 0.002939370 18 1 0.001649151 -0.000660241 -0.001862299 19 1 -0.001217336 -0.000973355 0.001101024 ------------------------------------------------------------------- Cartesian Forces: Max 0.034671050 RMS 0.010958205 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 = 0.000006865 at pt 28 Maximum DWI gradient std dev = 0.003719683 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 1.88333 # 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 0.140737 1.723459 0.744603 2 6 0 -0.937161 0.786994 0.504564 3 6 0 -0.646791 -0.594492 0.637322 4 6 0 0.671922 -1.007144 1.025799 5 1 0 -2.359844 2.260903 -0.223309 6 1 0 0.769579 1.606559 1.628613 7 6 0 -2.157442 1.195844 -0.112436 8 6 0 -1.602695 -1.545433 0.156493 9 1 0 0.880266 -2.072045 1.073977 10 6 0 -2.773491 -1.125889 -0.431139 11 6 0 -3.058673 0.260353 -0.569094 12 1 0 -1.380759 -2.605988 0.260502 13 1 0 -3.499401 -1.849268 -0.803103 14 1 0 -3.990537 0.562736 -1.041559 15 16 0 1.898056 -0.191182 -0.545692 16 8 0 1.306425 1.239165 -0.438643 17 8 0 3.205921 -0.637129 -0.140271 18 1 0 0.000340 2.762616 0.445493 19 1 0 1.150107 -0.508083 1.867539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447912 0.000000 3 C 2.450430 1.417901 0.000000 4 C 2.795965 2.465719 1.435340 0.000000 5 H 2.734704 2.173990 3.439261 4.629472 0.000000 6 H 1.091138 2.201848 2.798818 2.684095 3.694735 7 C 2.508888 1.427210 2.459573 3.762185 1.089776 8 C 3.751144 2.450368 1.431516 2.493859 3.899451 9 H 3.880881 3.435313 2.169270 1.086159 5.563785 10 C 4.241919 2.811898 2.438615 3.742678 3.418283 11 C 3.755357 2.435345 2.829023 4.250597 2.147122 12 H 4.614479 3.430550 2.174125 2.712099 4.987917 13 H 5.330138 3.901915 3.433171 4.631845 4.304446 14 H 4.648126 3.429853 3.916433 5.336386 2.492481 15 S 2.901531 3.177786 2.835212 2.153783 4.924059 16 O 1.730155 2.475434 2.887049 2.755556 3.812066 17 O 3.968719 4.428213 3.930631 2.813855 6.275605 18 H 1.090424 2.187574 3.424288 3.872837 2.503893 19 H 2.694363 2.809202 2.179390 1.089150 4.935452 6 7 8 9 10 6 H 0.000000 7 C 3.430362 0.000000 8 C 4.210685 2.809744 0.000000 9 H 3.721827 4.616745 2.698924 0.000000 10 C 4.925666 2.423125 1.375533 4.063314 0.000000 11 C 4.614943 1.376916 2.430476 4.863641 1.421980 12 H 4.923539 3.898236 1.088509 2.461518 2.146803 13 H 6.006676 3.398614 2.147238 4.770171 1.090219 14 H 5.556805 2.150426 3.403160 5.928092 2.169163 15 S 3.038574 4.307970 3.818679 2.682698 4.765517 16 O 2.167193 3.479462 4.070767 3.665206 4.715851 17 O 3.754843 5.667999 4.902639 2.990326 6.006401 18 H 1.824272 2.724350 4.605706 4.954110 4.856243 19 H 2.161850 4.214681 3.403188 1.774410 4.589141 11 12 13 14 15 11 C 0.000000 12 H 3.423381 0.000000 13 H 2.167832 2.488478 0.000000 14 H 1.087671 4.306637 2.473022 0.000000 15 S 4.977308 4.151128 5.652260 5.957331 0.000000 16 O 4.475396 4.742886 5.724264 5.373906 1.551573 17 O 6.343067 5.007460 6.846164 7.351258 1.440051 18 H 4.080229 5.546492 5.922554 4.793526 3.648109 19 H 4.923566 3.659106 5.527117 6.002976 2.546279 16 17 18 19 16 O 0.000000 17 O 2.686557 0.000000 18 H 2.192820 4.709260 0.000000 19 H 2.897548 2.876512 3.747219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033646 0.7077434 0.6000654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4977283839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281627513753E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.93D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037214441 -0.011552143 -0.031121984 2 6 -0.001211216 -0.005137105 -0.007644709 3 6 -0.003280538 0.000271910 -0.007485649 4 6 0.020861361 0.008850296 -0.022026272 5 1 0.000270794 -0.000083150 0.000116195 6 1 -0.001545342 0.000679656 0.001017344 7 6 0.004567353 -0.000114174 0.004157630 8 6 0.002614347 0.001828707 0.003701517 9 1 0.000742188 0.000413246 -0.001328148 10 6 -0.002528362 0.003212980 0.000192506 11 6 -0.000487523 -0.003583854 0.001435963 12 1 0.000024768 0.000098258 0.000046322 13 1 0.000156243 -0.000051483 -0.000023673 14 1 0.000138395 0.000202452 0.000053420 15 16 -0.023168800 -0.020021650 0.024301326 16 8 -0.035049277 0.023345188 0.032181957 17 8 0.000249625 0.003357995 0.003284611 18 1 0.001686249 -0.000681798 -0.001881220 19 1 -0.001254708 -0.001035330 0.001022864 ------------------------------------------------------------------- Cartesian Forces: Max 0.037214441 RMS 0.011927638 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 = 0.000007616 at pt 19 Maximum DWI gradient std dev = 0.003118148 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 2.15242 # 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 0.159380 1.717580 0.728803 2 6 0 -0.937597 0.784562 0.500596 3 6 0 -0.648253 -0.594486 0.633456 4 6 0 0.682364 -1.002712 1.014612 5 1 0 -2.358266 2.260460 -0.222583 6 1 0 0.760888 1.610639 1.634726 7 6 0 -2.155166 1.195815 -0.110320 8 6 0 -1.601400 -1.544565 0.158356 9 1 0 0.884968 -2.069557 1.065677 10 6 0 -2.774767 -1.124307 -0.430998 11 6 0 -3.058913 0.258583 -0.568319 12 1 0 -1.380697 -2.605481 0.260796 13 1 0 -3.498493 -1.849600 -0.803225 14 1 0 -3.989688 0.563974 -1.041220 15 16 0 1.893571 -0.195049 -0.541010 16 8 0 1.293257 1.248114 -0.426443 17 8 0 3.205980 -0.635777 -0.139003 18 1 0 0.010187 2.758584 0.434528 19 1 0 1.142989 -0.514054 1.873498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458067 0.000000 3 C 2.450920 1.415325 0.000000 4 C 2.784814 2.466340 1.443076 0.000000 5 H 2.745614 2.172455 3.436228 4.628647 0.000000 6 H 1.092678 2.203067 2.801928 2.687064 3.687952 7 C 2.516642 1.422962 2.455436 3.761724 1.089643 8 C 3.750646 2.445934 1.427186 2.498470 3.898227 9 H 3.870707 3.433228 2.171040 1.087113 5.561225 10 C 4.246255 2.808352 2.436357 3.749177 3.416658 11 C 3.764121 2.432944 2.825468 4.253667 2.148941 12 H 4.612995 3.427278 2.172430 2.719067 4.986649 13 H 5.334034 3.898326 3.429757 4.636951 4.304632 14 H 4.656023 3.426531 3.913024 5.339384 2.491941 15 S 2.877150 3.171765 2.828389 2.130564 4.920268 16 O 1.685429 2.459877 2.878892 2.741541 3.794737 17 O 3.946284 4.426701 3.931095 2.798948 6.273437 18 H 1.092037 2.190758 3.422892 3.864669 2.507886 19 H 2.694068 2.810712 2.180073 1.090251 4.934599 6 7 8 9 10 6 H 0.000000 7 C 3.423541 0.000000 8 C 4.208965 2.808652 0.000000 9 H 3.725997 4.613896 2.698309 0.000000 10 C 4.924226 2.422748 1.378675 4.065365 0.000000 11 C 4.612195 1.380191 2.429762 4.862548 1.418443 12 H 4.924403 3.897099 1.088461 2.463389 2.148461 13 H 6.004930 3.399882 2.148638 4.770315 1.090129 14 H 5.551952 2.152039 3.404238 5.927628 2.167647 15 S 3.045867 4.302588 3.811184 2.666928 4.761198 16 O 2.159458 3.463277 4.064491 3.660610 4.709270 17 O 3.764436 5.665460 4.901553 2.982294 6.007767 18 H 1.822581 2.725410 4.603321 4.947174 4.856124 19 H 2.171943 4.211532 3.396370 1.771648 4.586057 11 12 13 14 15 11 C 0.000000 12 H 3.421506 0.000000 13 H 2.166298 2.487680 0.000000 14 H 1.087769 4.306683 2.474521 0.000000 15 S 4.973291 4.144141 5.646295 5.953071 0.000000 16 O 4.465499 4.740519 5.718275 5.362416 1.567233 17 O 6.342955 5.007712 6.845766 7.350581 1.441621 18 H 4.083513 5.544180 5.922687 4.795117 3.636310 19 H 4.920916 3.652925 5.521945 6.000175 2.548526 16 17 18 19 16 O 0.000000 17 O 2.700033 0.000000 18 H 2.160801 4.697203 0.000000 19 H 2.901301 2.884599 3.750204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130865 0.7096483 0.6008176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7453153163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345987738060E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037557483 -0.012179002 -0.032062957 2 6 -0.000309915 -0.004359242 -0.008309828 3 6 -0.002319110 -0.000424422 -0.008037516 4 6 0.021068330 0.009091972 -0.022963758 5 1 0.000269633 -0.000072768 0.000134054 6 1 -0.001536183 0.000718474 0.000782124 7 6 0.004506969 -0.000011418 0.004315365 8 6 0.002523880 0.001629866 0.003763126 9 1 0.000857499 0.000433829 -0.001491872 10 6 -0.002579639 0.003079552 0.000406061 11 6 -0.000465743 -0.003443874 0.001705743 12 1 -0.000003299 0.000077804 0.000055794 13 1 0.000154960 -0.000057652 -0.000013879 14 1 0.000150250 0.000217379 0.000063134 15 16 -0.025036360 -0.021478277 0.026029667 16 8 -0.035294257 0.024531551 0.033071063 17 8 0.000026881 0.003951224 0.003518356 18 1 0.001629286 -0.000662888 -0.001809492 19 1 -0.001200665 -0.001042108 0.000844815 ------------------------------------------------------------------- Cartesian Forces: Max 0.037557483 RMS 0.012314465 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 = 0.000007758 at pt 19 Maximum DWI gradient std dev = 0.002778213 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 2.42151 # 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 0.177645 1.711571 0.712983 2 6 0 -0.937526 0.782562 0.496360 3 6 0 -0.649155 -0.594813 0.629366 4 6 0 0.692688 -0.998256 1.003141 5 1 0 -2.356725 2.260086 -0.221734 6 1 0 0.752466 1.614827 1.639218 7 6 0 -2.152969 1.195835 -0.108180 8 6 0 -1.600186 -1.543824 0.160202 9 1 0 0.890297 -2.067003 1.056513 10 6 0 -2.776032 -1.122837 -0.430734 11 6 0 -3.059129 0.256944 -0.567408 12 1 0 -1.380813 -2.605112 0.261170 13 1 0 -3.497625 -1.849951 -0.803257 14 1 0 -3.988798 0.565277 -1.040799 15 16 0 1.888793 -0.199113 -0.536071 16 8 0 1.280410 1.257252 -0.414256 17 8 0 3.205931 -0.634196 -0.137668 18 1 0 0.019429 2.754763 0.424244 19 1 0 1.136406 -0.519941 1.878171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467511 0.000000 3 C 2.451529 1.413510 0.000000 4 C 2.773558 2.466929 1.450179 0.000000 5 H 2.756374 2.170913 3.433746 4.627747 0.000000 6 H 1.094390 2.203375 2.804791 2.690051 3.680567 7 C 2.524293 1.419002 2.451907 3.761228 1.089515 8 C 3.750179 2.442170 1.423094 2.503090 3.897174 9 H 3.860506 3.431432 2.172490 1.088171 5.558846 10 C 4.250431 2.805380 2.434384 3.755468 3.415211 11 C 3.772539 2.430860 2.822363 4.256558 2.150684 12 H 4.611581 3.424640 2.170760 2.726154 4.985555 13 H 5.337699 3.895285 3.426596 4.641895 4.304908 14 H 4.663581 3.423497 3.910048 5.342157 2.491367 15 S 2.852871 3.165071 2.820639 2.106768 4.916390 16 O 1.641086 2.444134 2.870977 2.727957 3.777763 17 O 3.923868 4.424638 3.930850 2.783949 6.271131 18 H 1.093916 2.193294 3.421803 3.856624 2.511593 19 H 2.693794 2.811958 2.180217 1.091489 4.933570 6 7 8 9 10 6 H 0.000000 7 C 3.416212 0.000000 8 C 4.207081 2.807726 0.000000 9 H 3.730203 4.611300 2.698072 0.000000 10 C 4.922377 2.422496 1.381684 4.067594 0.000000 11 C 4.608829 1.383305 2.429136 4.861668 1.415139 12 H 4.925220 3.896132 1.088417 2.465781 2.150002 13 H 6.002803 3.401183 2.149941 4.770714 1.090030 14 H 5.546497 2.153520 3.405316 5.927325 2.166266 15 S 3.051803 4.297070 3.803421 2.649968 4.756569 16 O 2.150195 3.447542 4.058800 3.655956 4.703170 17 O 3.772919 5.662834 4.900500 2.973409 6.009037 18 H 1.820153 2.726361 4.601165 4.940405 4.856065 19 H 2.182142 4.208261 3.389497 1.768924 4.582760 11 12 13 14 15 11 C 0.000000 12 H 3.419745 0.000000 13 H 2.164927 2.486798 0.000000 14 H 1.087866 4.306748 2.476086 0.000000 15 S 4.968994 4.136998 5.640049 5.948539 0.000000 16 O 4.455970 4.738794 5.712762 5.351255 1.583024 17 O 6.342695 5.008174 6.845344 7.349728 1.443217 18 H 4.086563 5.542160 5.922822 4.796466 3.625204 19 H 4.918020 3.646783 5.516632 5.997149 2.549036 16 17 18 19 16 O 0.000000 17 O 2.713246 0.000000 18 H 2.129717 4.685571 0.000000 19 H 2.904199 2.891296 3.753028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228422 0.7116150 0.6015703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0038658284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410360965919E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035696048 -0.012005756 -0.031173268 2 6 0.000766560 -0.003504631 -0.008743485 3 6 -0.001102697 -0.001005117 -0.008414132 4 6 0.020459783 0.008939275 -0.023195331 5 1 0.000257399 -0.000058737 0.000157625 6 1 -0.001436534 0.000710525 0.000506415 7 6 0.004276926 0.000080051 0.004270358 8 6 0.002309243 0.001321715 0.003643687 9 1 0.000951966 0.000434913 -0.001616533 10 6 -0.002488461 0.002782338 0.000684916 11 6 -0.000399664 -0.003082717 0.001981339 12 1 -0.000035634 0.000051730 0.000073497 13 1 0.000141714 -0.000058595 0.000006585 14 1 0.000153877 0.000224253 0.000082535 15 16 -0.026315811 -0.022177891 0.027057532 16 8 -0.033312037 0.024363658 0.032071637 17 8 -0.000330657 0.004591797 0.003659327 18 1 0.001481625 -0.000601069 -0.001658075 19 1 -0.001073645 -0.001005742 0.000605372 ------------------------------------------------------------------- Cartesian Forces: Max 0.035696048 RMS 0.012118858 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= -0.0011251060 Current lowest Hessian eigenvalue = 0.0002111769 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007721 at pt 29 Maximum DWI gradient std dev = 0.002566444 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 2.69059 # 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 0.195321 1.705572 0.697308 2 6 0 -0.936871 0.780907 0.491745 3 6 0 -0.649429 -0.595422 0.624911 4 6 0 0.703037 -0.993749 0.991139 5 1 0 -2.355209 2.259785 -0.220674 6 1 0 0.744403 1.619066 1.642170 7 6 0 -2.150818 1.195897 -0.106004 8 6 0 -1.599045 -1.543226 0.162037 9 1 0 0.896386 -2.064376 1.046256 10 6 0 -2.777280 -1.121480 -0.430296 11 6 0 -3.059312 0.255457 -0.566308 12 1 0 -1.381137 -2.604896 0.261702 13 1 0 -3.496830 -1.850305 -0.803125 14 1 0 -3.987871 0.566665 -1.040204 15 16 0 1.883582 -0.203454 -0.530753 16 8 0 1.268110 1.266532 -0.402212 17 8 0 3.205717 -0.632278 -0.136222 18 1 0 0.027967 2.751240 0.414607 19 1 0 1.130439 -0.525810 1.881479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476185 0.000000 3 C 2.452228 1.412317 0.000000 4 C 2.762327 2.467408 1.456692 0.000000 5 H 2.766775 2.169401 3.431750 4.626753 0.000000 6 H 1.096239 2.202878 2.807408 2.693020 3.672642 7 C 2.531689 1.415340 2.448924 3.760687 1.089396 8 C 3.749794 2.439011 1.419280 2.507771 3.896298 9 H 3.850424 3.429861 2.173683 1.089340 5.556649 10 C 4.254418 2.802916 2.432684 3.761569 3.413948 11 C 3.780502 2.429059 2.819669 4.259276 2.152337 12 H 4.610327 3.422565 2.169171 2.733433 4.984638 13 H 5.341118 3.892731 3.423699 4.646715 4.305274 14 H 4.670669 3.420726 3.907461 5.344705 2.490757 15 S 2.828912 3.157440 2.811644 2.081924 4.912336 16 O 1.597679 2.428360 2.863357 2.714702 3.761376 17 O 3.901641 4.421818 3.929737 2.768576 6.268577 18 H 1.096060 2.195239 3.421000 3.848773 2.514883 19 H 2.693655 2.812942 2.179847 1.092860 4.932375 6 7 8 9 10 6 H 0.000000 7 C 3.408444 0.000000 8 C 4.205072 2.806972 0.000000 9 H 3.734428 4.608962 2.698262 0.000000 10 C 4.920158 2.422366 1.384545 4.070022 0.000000 11 C 4.604894 1.386242 2.428606 4.861022 1.412090 12 H 4.925999 3.895336 1.088375 2.468765 2.151417 13 H 6.000338 3.402509 2.151145 4.771413 1.089926 14 H 5.540496 2.154861 3.406393 5.927196 2.165029 15 S 3.056289 4.291268 3.795212 2.631452 4.751473 16 O 2.139638 3.432462 4.053849 3.651190 4.697720 17 O 3.780119 5.660000 4.899441 2.963472 6.010162 18 H 1.817144 2.727129 4.599282 4.933892 4.856051 19 H 2.192438 4.204879 3.382557 1.766228 4.579234 11 12 13 14 15 11 C 0.000000 12 H 3.418112 0.000000 13 H 2.163732 2.485844 0.000000 14 H 1.087957 4.306833 2.477714 0.000000 15 S 4.964279 4.129564 5.633395 5.943617 0.000000 16 O 4.446997 4.737853 5.707894 5.340616 1.598808 17 O 6.342211 5.008872 6.844888 7.348629 1.444848 18 H 4.089305 5.540500 5.922945 4.797478 3.614862 19 H 4.914880 3.640644 5.511170 5.993899 2.547548 16 17 18 19 16 O 0.000000 17 O 2.725904 0.000000 18 H 2.099882 4.674367 0.000000 19 H 2.906319 2.896417 3.755824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327187 0.7136732 0.6023355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2751669778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000004 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471606380480E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031714651 -0.010897873 -0.028377039 2 6 0.001850196 -0.002723568 -0.008950553 3 6 0.000212235 -0.001405409 -0.008662129 4 6 0.019186573 0.008408926 -0.022763017 5 1 0.000235742 -0.000043092 0.000187715 6 1 -0.001268667 0.000662314 0.000245624 7 6 0.003927168 0.000146972 0.004046723 8 6 0.002021050 0.000945418 0.003370769 9 1 0.001012332 0.000413292 -0.001689182 10 6 -0.002278245 0.002375987 0.001016702 11 6 -0.000298524 -0.002564195 0.002252933 12 1 -0.000068275 0.000023208 0.000099778 13 1 0.000116972 -0.000053550 0.000038831 14 1 0.000148422 0.000222627 0.000112409 15 16 -0.026952355 -0.022218608 0.027315113 16 8 -0.029122738 0.022886835 0.029118656 17 8 -0.000792382 0.005257417 0.003734580 18 1 0.001251315 -0.000496361 -0.001438417 19 1 -0.000895470 -0.000940340 0.000340505 ------------------------------------------------------------------- Cartesian Forces: Max 0.031714651 RMS 0.011368562 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 = 0.000007628 at pt 29 Maximum DWI gradient std dev = 0.002589100 at pt 36 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 2.95963 # 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 0.212060 1.699836 0.682077 2 6 0 -0.935545 0.779493 0.486576 3 6 0 -0.648966 -0.596280 0.619858 4 6 0 0.713607 -0.989164 0.978269 5 1 0 -2.353703 2.259557 -0.219267 6 1 0 0.736728 1.623336 1.643755 7 6 0 -2.148666 1.195994 -0.103771 8 6 0 -1.597959 -1.542791 0.163873 9 1 0 0.903398 -2.061689 1.034587 10 6 0 -2.778512 -1.120233 -0.429605 11 6 0 -3.059448 0.254141 -0.564934 12 1 0 -1.381710 -2.604852 0.262501 13 1 0 -3.496156 -1.850639 -0.802709 14 1 0 -3.986917 0.568162 -1.039302 15 16 0 1.877741 -0.208213 -0.524893 16 8 0 1.256736 1.275920 -0.390543 17 8 0 3.205265 -0.629860 -0.134595 18 1 0 0.035605 2.748166 0.405645 19 1 0 1.125157 -0.531811 1.883318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483998 0.000000 3 C 2.453036 1.411610 0.000000 4 C 2.751364 2.467714 1.462677 0.000000 5 H 2.776481 2.167943 3.430169 4.625654 0.000000 6 H 1.098159 2.201734 2.809841 2.696027 3.664204 7 C 2.538590 1.411965 2.446423 3.760098 1.089287 8 C 3.749578 2.436377 1.415766 2.512584 3.895613 9 H 3.840740 3.428460 2.174686 1.090643 5.554640 10 C 4.258186 2.800870 2.431228 3.767517 3.412871 11 C 3.787853 2.427475 2.817334 4.261834 2.153893 12 H 4.609391 3.420974 2.167713 2.741008 4.983909 13 H 5.344280 3.890576 3.421054 4.651466 4.305731 14 H 4.677097 3.418163 3.905209 5.347035 2.490113 15 S 2.805695 3.148525 2.800946 2.055380 4.907995 16 O 1.556139 2.412856 2.856177 2.701711 3.745951 17 O 3.879912 4.417967 3.927521 2.752439 6.265622 18 H 1.098429 2.196670 3.420504 3.841253 2.517548 19 H 2.693878 2.813698 2.178990 1.094376 4.931031 6 7 8 9 10 6 H 0.000000 7 C 3.400289 0.000000 8 C 4.202996 2.806396 0.000000 9 H 3.738753 4.606892 2.698923 0.000000 10 C 4.917612 2.422350 1.387256 4.072673 0.000000 11 C 4.600430 1.388986 2.428184 4.860626 1.409306 12 H 4.926786 3.894715 1.088331 2.472420 2.152710 13 H 5.997583 3.403853 2.152256 4.772450 1.089822 14 H 5.533987 2.156052 3.407474 5.927252 2.163943 15 S 3.059332 4.284985 3.786289 2.610880 4.745688 16 O 2.128256 3.418390 4.049913 3.646297 4.693219 17 O 3.785907 5.656789 4.898314 2.952238 6.011080 18 H 1.813762 2.727596 4.597750 4.927813 4.856070 19 H 2.202936 4.201398 3.375490 1.763532 4.575422 11 12 13 14 15 11 C 0.000000 12 H 3.416620 0.000000 13 H 2.162718 2.484833 0.000000 14 H 1.088041 4.306949 2.479399 0.000000 15 S 4.958953 4.121636 5.626146 5.938147 0.000000 16 O 4.438907 4.737959 5.703967 5.330826 1.614419 17 O 6.341394 5.009852 6.844394 7.347192 1.446526 18 H 4.091643 5.539321 5.923046 4.798018 3.605488 19 H 4.911474 3.634409 5.505505 5.990405 2.543732 16 17 18 19 16 O 0.000000 17 O 2.737567 0.000000 18 H 2.071855 4.663654 0.000000 19 H 2.907860 2.899730 3.758842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427835 0.7158605 0.6031248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5596553216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526831508110E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025821293 -0.008810029 -0.023736034 2 6 0.002792509 -0.002097620 -0.008919990 3 6 0.001496122 -0.001606937 -0.008811333 4 6 0.017340201 0.007500948 -0.021653979 5 1 0.000205694 -0.000027434 0.000224345 6 1 -0.001058033 0.000583370 0.000044423 7 6 0.003489700 0.000179345 0.003662346 8 6 0.001705989 0.000539097 0.002964746 9 1 0.001024745 0.000365051 -0.001697241 10 6 -0.001972103 0.001908420 0.001389951 11 6 -0.000174656 -0.001950627 0.002507530 12 1 -0.000097228 -0.000004927 0.000133982 13 1 0.000081045 -0.000042278 0.000084688 14 1 0.000132646 0.000211775 0.000153326 15 16 -0.026850982 -0.021676793 0.026670862 16 8 -0.022882849 0.020220206 0.024290021 17 8 -0.001318618 0.005922000 0.003774478 18 1 0.000952644 -0.000354007 -0.001163160 19 1 -0.000688122 -0.000859559 0.000081041 ------------------------------------------------------------------- Cartesian Forces: Max 0.026850982 RMS 0.010130819 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 = 0.000007335 at pt 29 Maximum DWI gradient std dev = 0.002947086 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 3.22860 # 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 0.227245 1.694800 0.667833 2 6 0 -0.933416 0.778203 0.480602 3 6 0 -0.647584 -0.597368 0.613838 4 6 0 0.724616 -0.984516 0.964108 5 1 0 -2.352205 2.259409 -0.217288 6 1 0 0.729426 1.627656 1.644243 7 6 0 -2.146458 1.196116 -0.101456 8 6 0 -1.596892 -1.542557 0.165715 9 1 0 0.911509 -2.059020 1.021077 10 6 0 -2.779729 -1.119093 -0.428526 11 6 0 -3.059521 0.253025 -0.563152 12 1 0 -1.382588 -2.605019 0.263747 13 1 0 -3.495699 -1.850916 -0.801778 14 1 0 -3.985973 0.569796 -1.037858 15 16 0 1.870993 -0.213611 -0.518289 16 8 0 1.246961 1.285362 -0.379666 17 8 0 3.204458 -0.626679 -0.132659 18 1 0 0.041984 2.745797 0.397500 19 1 0 1.120661 -0.538200 1.883511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490750 0.000000 3 C 2.454032 1.411257 0.000000 4 C 2.741147 2.467798 1.468164 0.000000 5 H 2.784920 2.166560 3.428947 4.624454 0.000000 6 H 1.100033 2.200153 2.812227 2.699268 3.655251 7 C 2.544593 1.408870 2.444352 3.759474 1.089193 8 C 3.749677 2.434191 1.412581 2.517586 3.895143 9 H 3.831992 3.427199 2.175555 1.092123 5.552856 10 C 4.261676 2.799128 2.429971 3.773323 3.411990 11 C 3.794320 2.426017 2.815300 4.264237 2.155342 12 H 4.609044 3.419791 2.166439 2.748971 4.983394 13 H 5.347164 3.888710 3.418642 4.656185 4.306272 14 H 4.682543 3.415736 3.903231 5.349149 2.489443 15 S 2.784030 3.137863 2.787868 2.026321 4.903247 16 O 1.518128 2.398189 2.849740 2.689036 3.732175 17 O 3.859255 4.412684 3.923817 2.735061 6.262042 18 H 1.100907 2.197666 3.420388 3.834352 2.519261 19 H 2.694876 2.814304 2.177673 1.096062 4.929582 6 7 8 9 10 6 H 0.000000 7 C 3.391814 0.000000 8 C 4.200959 2.806018 0.000000 9 H 3.743403 4.605123 2.700084 0.000000 10 C 4.914791 2.422437 1.389801 4.075542 0.000000 11 C 4.595468 1.391499 2.427889 4.860495 1.406810 12 H 4.927667 3.894291 1.088283 2.476801 2.153885 13 H 5.994595 3.405188 2.153276 4.773845 1.089723 14 H 5.526999 2.157067 3.408567 5.927496 2.163020 15 S 3.061043 4.277966 3.776267 2.587623 4.738900 16 O 2.116888 3.405974 4.047477 3.641359 4.690205 17 O 3.790144 5.652952 4.897022 2.939442 6.011697 18 H 1.810299 2.727590 4.596697 4.922518 4.856105 19 H 2.213876 4.197859 3.368182 1.760803 4.571213 11 12 13 14 15 11 C 0.000000 12 H 3.415300 0.000000 13 H 2.161888 2.483799 0.000000 14 H 1.088119 4.307115 2.481118 0.000000 15 S 4.952749 4.112931 5.618053 5.931924 0.000000 16 O 4.432287 4.739574 5.701512 5.322485 1.629586 17 O 6.340081 5.011183 6.843872 7.345286 1.448263 18 H 4.093421 5.538819 5.923110 4.797881 3.597504 19 H 4.907761 3.627896 5.499526 5.986632 2.537124 16 17 18 19 16 O 0.000000 17 O 2.747491 0.000000 18 H 2.046662 4.653590 0.000000 19 H 2.909175 2.900858 3.762500 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): 2.1530431 0.7182238 0.6039483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8548692627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000047 -0.000008 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573731659399E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018540258 -0.005886189 -0.017643285 2 6 0.003469208 -0.001645948 -0.008619621 3 6 0.002625273 -0.001620605 -0.008862906 4 6 0.014946699 0.006188904 -0.019781015 5 1 0.000167645 -0.000013117 0.000265728 6 1 -0.000831166 0.000485804 -0.000068837 7 6 0.002981877 0.000171552 0.003129469 8 6 0.001408383 0.000139560 0.002436351 9 1 0.000973128 0.000284900 -0.001625935 10 6 -0.001595696 0.001422454 0.001790612 11 6 -0.000047409 -0.001307722 0.002725182 12 1 -0.000118078 -0.000029908 0.000173509 13 1 0.000034085 -0.000025355 0.000146857 14 1 0.000104520 0.000190362 0.000205525 15 16 -0.025856062 -0.020567874 0.024907824 16 8 -0.015083972 0.016628226 0.018004954 17 8 -0.001856440 0.006549800 0.003811039 18 1 0.000612568 -0.000188825 -0.000852030 19 1 -0.000474820 -0.000776021 -0.000143422 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856062 RMS 0.008554510 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 = 0.000006475 at pt 29 Maximum DWI gradient std dev = 0.003672327 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 = 0.26876 NET REACTION COORDINATE UP TO THIS POINT = 3.49736 # 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 0.239821 1.691187 0.655506 2 6 0 -0.930315 0.776922 0.473514 3 6 0 -0.645003 -0.598675 0.606317 4 6 0 0.736124 -0.980001 0.948343 5 1 0 -2.350755 2.259356 -0.214391 6 1 0 0.722475 1.632061 1.644038 7 6 0 -2.144157 1.196247 -0.099075 8 6 0 -1.595791 -1.542589 0.167517 9 1 0 0.920725 -2.056634 1.005355 10 6 0 -2.780914 -1.118075 -0.426829 11 6 0 -3.059514 0.252161 -0.560763 12 1 0 -1.383833 -2.605454 0.265708 13 1 0 -3.495658 -1.851068 -0.799882 14 1 0 -3.985151 0.571563 -1.035463 15 16 0 1.863031 -0.219915 -0.510803 16 8 0 1.239939 1.294713 -0.370282 17 8 0 3.203124 -0.622321 -0.130201 18 1 0 0.046499 2.744527 0.390510 19 1 0 1.117111 -0.545374 1.881828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496068 0.000000 3 C 2.455362 1.411136 0.000000 4 C 2.732639 2.467642 1.473060 0.000000 5 H 2.791169 2.165289 3.428045 4.623225 0.000000 6 H 1.101657 2.198432 2.814790 2.703154 3.645820 7 C 2.549061 1.406096 2.442700 3.758877 1.089120 8 C 3.750322 2.432412 1.409793 2.522701 3.894947 9 H 3.825205 3.426112 2.176324 1.093832 5.551409 10 C 4.264767 2.797561 2.428843 3.778852 3.411335 11 C 3.799436 2.424581 2.813513 4.266437 2.156652 12 H 4.609698 3.418966 2.165421 2.757228 4.983153 13 H 5.349722 3.887011 3.416448 4.660797 4.306877 14 H 4.686504 3.413387 3.901472 5.351007 2.488786 15 S 2.765392 3.124955 2.771579 1.994181 4.898024 16 O 1.486495 2.385393 2.844586 2.677111 3.721280 17 O 3.840679 4.405413 3.918048 2.716115 6.257533 18 H 1.103233 2.198300 3.420782 3.828691 2.519548 19 H 2.697352 2.814919 2.175964 1.097928 4.928158 6 7 8 9 10 6 H 0.000000 7 C 3.383188 0.000000 8 C 4.199151 2.805887 0.000000 9 H 3.748825 4.603749 2.701679 0.000000 10 C 4.911769 2.422595 1.392112 4.078502 0.000000 11 C 4.590066 1.393676 2.427757 4.860613 1.404671 12 H 4.928778 3.894110 1.088232 2.481787 2.154934 13 H 5.991459 3.406437 2.154185 4.775519 1.089636 14 H 5.519613 2.157848 3.409669 5.927898 2.162290 15 S 3.061702 4.269964 3.764709 2.561292 4.730747 16 O 2.106907 3.396375 4.047330 3.636730 4.689563 17 O 3.792595 5.648148 4.895417 2.925079 6.011861 18 H 1.807169 2.726874 4.596326 4.918685 4.856130 19 H 2.225646 4.194412 3.360526 1.758033 4.566452 11 12 13 14 15 11 C 0.000000 12 H 3.414223 0.000000 13 H 2.161243 2.482818 0.000000 14 H 1.088192 4.307359 2.482789 0.000000 15 S 4.945381 4.103157 5.608901 5.924773 0.000000 16 O 4.428148 4.743413 5.701436 5.316670 1.643802 17 O 6.338038 5.012957 6.843389 7.342762 1.450047 18 H 4.094402 5.539289 5.923125 4.796809 3.591667 19 H 4.903723 3.620842 5.493090 5.982576 2.527252 16 17 18 19 16 O 0.000000 17 O 2.754405 0.000000 18 H 2.026097 4.644468 0.000000 19 H 2.910843 2.899247 3.767451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632948 0.7207997 0.6048046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1510021366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611253815678E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011068277 -0.002644322 -0.011167099 2 6 0.003789029 -0.001329386 -0.008014527 3 6 0.003439790 -0.001477302 -0.008769169 4 6 0.012012394 0.004440535 -0.017009768 5 1 0.000122493 -0.000001782 0.000305327 6 1 -0.000616726 0.000386133 -0.000092737 7 6 0.002426128 0.000127008 0.002472865 8 6 0.001173631 -0.000209879 0.001795836 9 1 0.000840821 0.000168090 -0.001459622 10 6 -0.001192414 0.000963794 0.002189485 11 6 0.000049619 -0.000720885 0.002875337 12 1 -0.000125476 -0.000048525 0.000210909 13 1 -0.000022774 -0.000005299 0.000227156 14 1 0.000061886 0.000157013 0.000267432 15 16 -0.023769310 -0.018826951 0.021757425 16 8 -0.006929786 0.012671513 0.011379737 17 8 -0.002325804 0.007083365 0.003873934 18 1 0.000283684 -0.000031675 -0.000544655 19 1 -0.000285463 -0.000701445 -0.000297866 ------------------------------------------------------------------- Cartesian Forces: Max 0.023769310 RMS 0.006904974 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 = 0.000004952 at pt 33 Maximum DWI gradient std dev = 0.004417034 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 = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 3.76568 # 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 0.248594 1.689844 0.646154 2 6 0 -0.926143 0.775582 0.465153 3 6 0 -0.641016 -0.600152 0.596804 4 6 0 0.747576 -0.976291 0.931447 5 1 0 -2.349496 2.259407 -0.210207 6 1 0 0.715903 1.636579 1.643629 7 6 0 -2.141793 1.196357 -0.096752 8 6 0 -1.594576 -1.542970 0.169095 9 1 0 0.930351 -2.055218 0.987792 10 6 0 -2.782031 -1.117223 -0.424216 11 6 0 -3.059439 0.251606 -0.557550 12 1 0 -1.385428 -2.606211 0.268644 13 1 0 -3.496392 -1.851009 -0.796261 14 1 0 -3.984735 0.573342 -1.031505 15 16 0 1.853806 -0.227227 -0.502705 16 8 0 1.237106 1.303690 -0.363154 17 8 0 3.201078 -0.616292 -0.126942 18 1 0 0.048511 2.744769 0.385094 19 1 0 1.114608 -0.553808 1.878307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499548 0.000000 3 C 2.457218 1.411125 0.000000 4 C 2.727389 2.467352 1.477042 0.000000 5 H 2.794249 2.164204 3.427425 4.622225 0.000000 6 H 1.102801 2.196915 2.817806 2.708375 3.636109 7 C 2.551350 1.403778 2.441474 3.758463 1.089076 8 C 3.751792 2.431077 1.407522 2.527446 3.895105 9 H 3.821910 3.425369 2.176990 1.095749 5.550548 10 C 4.267318 2.796070 2.427713 3.783624 3.410940 11 C 3.802699 2.423102 2.811903 4.268279 2.157760 12 H 4.611792 3.418491 2.164743 2.765077 4.983268 13 H 5.351927 3.885399 3.414447 4.664908 4.307476 14 H 4.688517 3.411139 3.899863 5.352504 2.488243 15 S 2.751680 3.109742 2.751750 1.960009 4.892510 16 O 1.464573 2.375844 2.841386 2.667198 3.714902 17 O 3.825323 4.395662 3.909700 2.696193 6.251835 18 H 1.105012 2.198649 3.421807 3.825373 2.518015 19 H 2.702250 2.815839 2.174078 1.099886 4.927077 6 7 8 9 10 6 H 0.000000 7 C 3.374780 0.000000 8 C 4.197867 2.806070 0.000000 9 H 3.755725 4.602939 2.703317 0.000000 10 C 4.908660 2.422765 1.394033 4.081101 0.000000 11 C 4.584380 1.395336 2.427826 4.860859 1.403006 12 H 4.930257 3.894242 1.088180 2.486684 2.155839 13 H 5.988302 3.407446 2.154925 4.777091 1.089574 14 H 5.512060 2.158320 3.410729 5.928318 2.161782 15 S 3.061918 4.261009 3.751511 2.532963 4.721148 16 O 2.099916 3.391083 4.050331 3.633376 4.692335 17 O 3.792947 5.642063 4.893329 2.910213 6.011397 18 H 1.804829 2.725287 4.596857 4.917394 4.856123 19 H 2.238712 4.191429 3.352540 1.755335 4.561014 11 12 13 14 15 11 C 0.000000 12 H 3.413507 0.000000 13 H 2.160764 2.482040 0.000000 14 H 1.088264 4.307707 2.484209 0.000000 15 S 4.936828 4.092332 5.598880 5.916849 0.000000 16 O 4.427750 4.750177 5.704885 5.314858 1.656352 17 O 6.335041 5.015207 6.843143 7.339575 1.451795 18 H 4.094361 5.541004 5.923100 4.794677 3.588877 19 H 4.899466 3.612970 5.486107 5.978358 2.514416 16 17 18 19 16 O 0.000000 17 O 2.756685 0.000000 18 H 2.012298 4.636549 0.000000 19 H 2.913667 2.894527 3.774501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728914 0.7235515 0.6056593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4260139707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000038 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640193806561E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-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 0.005274156 -0.000023913 -0.006050911 2 6 0.003736236 -0.001064173 -0.007141515 3 6 0.003735710 -0.001233449 -0.008412930 4 6 0.008683290 0.002331245 -0.013360646 5 1 0.000075247 0.000004181 0.000328011 6 1 -0.000444254 0.000304665 -0.000064779 7 6 0.001886574 0.000065768 0.001768404 8 6 0.001031446 -0.000458247 0.001081400 9 1 0.000626869 0.000021844 -0.001199388 10 6 -0.000847722 0.000582895 0.002522484 11 6 0.000069298 -0.000297567 0.002927127 12 1 -0.000114619 -0.000057306 0.000229990 13 1 -0.000084221 0.000012132 0.000319736 14 1 0.000006468 0.000113650 0.000332381 15 16 -0.020530538 -0.016384450 0.017178810 16 8 -0.000374344 0.009207453 0.006226497 17 8 -0.002616328 0.007442750 0.003968547 18 1 0.000044454 0.000075982 -0.000308083 19 1 -0.000157724 -0.000643461 -0.000345136 ------------------------------------------------------------------- Cartesian Forces: Max 0.020530538 RMS 0.005447161 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 = 0.000003020 at pt 33 Maximum DWI gradient std dev = 0.004173345 at pt 35 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 = 0.26790 NET REACTION COORDINATE UP TO THIS POINT = 4.03358 # 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 0.253618 1.690938 0.639722 2 6 0 -0.921016 0.774235 0.455661 3 6 0 -0.635853 -0.601697 0.585276 4 6 0 0.757626 -0.974567 0.915135 5 1 0 -2.348613 2.259533 -0.204692 6 1 0 0.709666 1.641302 1.643294 7 6 0 -2.139431 1.196422 -0.094713 8 6 0 -1.593167 -1.543736 0.170107 9 1 0 0.938695 -2.055844 0.970003 10 6 0 -2.783102 -1.116589 -0.420455 11 6 0 -3.059396 0.251332 -0.553383 12 1 0 -1.387160 -2.607273 0.272462 13 1 0 -3.498360 -1.850710 -0.790027 14 1 0 -3.985173 0.574884 -1.025319 15 16 0 1.843821 -0.235230 -0.494924 16 8 0 1.239002 1.312136 -0.358124 17 8 0 3.198263 -0.608215 -0.122617 18 1 0 0.048193 2.746497 0.381034 19 1 0 1.112749 -0.563944 1.873803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501328 0.000000 3 C 2.459735 1.411136 0.000000 4 C 2.726682 2.467238 1.479738 0.000000 5 H 2.794270 2.163380 3.426986 4.621920 0.000000 6 H 1.103449 2.195768 2.821501 2.715748 3.626339 7 C 2.551593 1.402031 2.440566 3.758448 1.089063 8 C 3.754233 2.430291 1.405793 2.530859 3.895642 9 H 3.823191 3.425262 2.177559 1.097705 5.550566 10 C 4.269409 2.794666 2.426373 3.786916 3.410797 11 C 3.804211 2.421625 2.810296 4.269547 2.158626 12 H 4.615371 3.418398 2.164406 2.771077 4.983761 13 H 5.353951 3.883913 3.412542 4.667829 4.307973 14 H 4.688847 3.409121 3.898244 5.353532 2.487931 15 S 2.743408 3.093049 2.729453 1.927357 4.887185 16 O 1.452642 2.370076 2.840394 2.661188 3.713770 17 O 3.812899 4.383381 3.898923 2.677284 6.244882 18 H 1.106040 2.198808 3.423454 3.825556 2.514934 19 H 2.710269 2.817454 2.172404 1.101711 4.926783 6 7 8 9 10 6 H 0.000000 7 C 3.366889 0.000000 8 C 4.197354 2.806599 0.000000 9 H 3.764925 4.602795 2.704148 0.000000 10 C 4.905553 2.422899 1.395408 4.082567 0.000000 11 C 4.578562 1.396390 2.428072 4.860915 1.401862 12 H 4.932165 3.894718 1.088130 2.490028 2.156601 13 H 5.985205 3.408102 2.155424 4.777787 1.089547 14 H 5.504567 2.158495 3.411640 5.928450 2.161461 15 S 3.062622 4.251599 3.737291 2.505973 4.710707 16 O 2.096239 3.390661 4.056625 3.632822 4.698927 17 O 3.791027 5.634579 4.890674 2.897429 6.010315 18 H 1.803414 2.723008 4.598331 4.919589 4.856136 19 H 2.253602 4.189346 3.344332 1.752973 4.554854 11 12 13 14 15 11 C 0.000000 12 H 3.413212 0.000000 13 H 2.160387 2.481620 0.000000 14 H 1.088335 4.308135 2.485127 0.000000 15 S 4.927646 4.081019 5.588897 5.908873 0.000000 16 O 4.431664 4.759846 5.712507 5.317960 1.666991 17 O 6.331088 5.017811 6.843537 7.335963 1.453356 18 H 4.093421 5.543905 5.923153 4.791845 3.589189 19 H 4.895171 3.604030 5.478512 5.974165 2.500677 16 17 18 19 16 O 0.000000 17 O 2.753528 0.000000 18 H 2.005435 4.629330 0.000000 19 H 2.918410 2.887390 3.784265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809733 0.7263431 0.6064463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6563928986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000042 -0.000033 -0.000060 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662481300024E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002230505 0.001293482 -0.003314130 2 6 0.003412796 -0.000790758 -0.006165755 3 6 0.003416461 -0.000971619 -0.007653538 4 6 0.005390991 0.000194429 -0.009320209 5 1 0.000037127 0.000003192 0.000315222 6 1 -0.000328931 0.000251353 -0.000040345 7 6 0.001456131 0.000015898 0.001129600 8 6 0.000940473 -0.000580191 0.000374653 9 1 0.000371107 -0.000120844 -0.000889336 10 6 -0.000669050 0.000304384 0.002705210 11 6 -0.000016250 -0.000093427 0.002886920 12 1 -0.000086886 -0.000055596 0.000211134 13 1 -0.000139969 0.000021228 0.000404085 14 1 -0.000051352 0.000069633 0.000389177 15 16 -0.016506042 -0.013376350 0.011818084 16 8 0.003362963 0.006743910 0.003589448 17 8 -0.002649023 0.007572221 0.004039026 18 1 -0.000058720 0.000117201 -0.000193229 19 1 -0.000112330 -0.000598145 -0.000286013 ------------------------------------------------------------------- Cartesian Forces: Max 0.016506042 RMS 0.004229280 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 = 0.000001745 at pt 33 Maximum DWI gradient std dev = 0.003466344 at pt 36 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 = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 4.30159 # 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 0.256548 1.693644 0.634726 2 6 0 -0.915140 0.772995 0.445198 3 6 0 -0.630231 -0.603251 0.572265 4 6 0 0.764939 -0.975909 0.901332 5 1 0 -2.348120 2.259659 -0.198363 6 1 0 0.703505 1.646432 1.642904 7 6 0 -2.137052 1.196435 -0.093155 8 6 0 -1.591567 -1.544857 0.170187 9 1 0 0.943966 -2.059398 0.953837 10 6 0 -2.784362 -1.116201 -0.415461 11 6 0 -3.059590 0.251192 -0.548142 12 1 0 -1.388693 -2.608568 0.276456 13 1 0 -3.502007 -1.850253 -0.780528 14 1 0 -3.986923 0.576022 -1.016297 15 16 0 1.833825 -0.243362 -0.488555 16 8 0 1.244937 1.320176 -0.353908 17 8 0 3.194795 -0.597805 -0.117023 18 1 0 0.046796 2.749122 0.377052 19 1 0 1.110517 -0.576131 1.869707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502121 0.000000 3 C 2.462926 1.411160 0.000000 4 C 2.730578 2.467668 1.481100 0.000000 5 H 2.792616 2.162816 3.426553 4.622701 0.000000 6 H 1.103822 2.194858 2.825985 2.725871 3.616453 7 C 2.550754 1.400783 2.439706 3.758940 1.089065 8 C 3.757555 2.430148 1.404442 2.532073 3.896478 9 H 3.828799 3.425994 2.178085 1.099434 5.551545 10 C 4.271447 2.793526 2.424666 3.788293 3.410846 11 C 3.804815 2.420262 2.808411 4.270102 2.159276 12 H 4.619979 3.418726 2.164270 2.773838 4.984534 13 H 5.356200 3.882745 3.410595 4.669042 4.308334 14 H 4.688497 3.407436 3.896358 5.354063 2.487835 15 S 2.738897 3.075984 2.706738 1.900244 4.882416 16 O 1.446993 2.367257 2.841412 2.660457 3.717106 17 O 3.801206 4.368838 3.886639 2.661618 6.236635 18 H 1.106537 2.198873 3.425621 3.829681 2.511235 19 H 2.721455 2.820044 2.171242 1.103175 4.927554 6 7 8 9 10 6 H 0.000000 7 C 3.359339 0.000000 8 C 4.197687 2.807416 0.000000 9 H 3.777010 4.603185 2.703292 0.000000 10 C 4.902471 2.423052 1.396241 4.082282 0.000000 11 C 4.572555 1.396988 2.428349 4.860373 1.401113 12 H 4.934520 3.895471 1.088086 2.490328 2.157266 13 H 5.982153 3.408503 2.155668 4.776865 1.089550 14 H 5.497022 2.158502 3.412273 5.927946 2.161199 15 S 3.064646 4.242312 3.723055 2.484015 4.700514 16 O 2.094481 3.394282 4.065568 3.636248 4.709030 17 O 3.786881 5.625696 4.887602 2.889503 6.009002 18 H 1.802657 2.720501 4.600574 4.925389 4.856363 19 H 2.270877 4.188259 3.335874 1.751182 4.547939 11 12 13 14 15 11 C 0.000000 12 H 3.413221 0.000000 13 H 2.160047 2.481602 0.000000 14 H 1.088408 4.308552 2.485466 0.000000 15 S 4.918703 4.069897 5.580183 5.901780 0.000000 16 O 4.439527 4.771623 5.724255 5.325869 1.676176 17 O 6.326451 5.020593 6.845145 7.332369 1.454615 18 H 4.092099 5.547575 5.923533 4.789017 3.591338 19 H 4.890833 3.593786 5.470147 5.969956 2.489037 16 17 18 19 16 O 0.000000 17 O 2.745307 0.000000 18 H 2.002931 4.621248 0.000000 19 H 2.925493 2.879545 3.796949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871804 0.7290143 0.6071001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8339375261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000124 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679797647019E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001193286 0.001510814 -0.002303576 2 6 0.002958442 -0.000540983 -0.005245108 3 6 0.002648501 -0.000767016 -0.006467706 4 6 0.002673024 -0.001474149 -0.005724141 5 1 0.000018741 -0.000002543 0.000260336 6 1 -0.000258544 0.000214436 -0.000038626 7 6 0.001164271 -0.000017283 0.000607701 8 6 0.000789764 -0.000601060 -0.000232774 9 1 0.000140711 -0.000218042 -0.000600942 10 6 -0.000703042 0.000110053 0.002694437 11 6 -0.000190156 -0.000044224 0.002801198 12 1 -0.000052860 -0.000048247 0.000148733 13 1 -0.000181171 0.000023429 0.000453644 14 1 -0.000098574 0.000037428 0.000429214 15 16 -0.012380122 -0.010216524 0.006858696 16 8 0.004896230 0.005006717 0.002729988 17 8 -0.002436784 0.007467796 0.003988741 18 1 -0.000058448 0.000108785 -0.000177991 19 1 -0.000123270 -0.000549387 -0.000181823 ------------------------------------------------------------------- Cartesian Forces: Max 0.012380122 RMS 0.003232966 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 = 0.000001007 at pt 33 Maximum DWI gradient std dev = 0.003485811 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.56965 # 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 0.258993 1.696828 0.629784 2 6 0 -0.908804 0.771903 0.433972 3 6 0 -0.625082 -0.604856 0.558876 4 6 0 0.768888 -0.980537 0.891031 5 1 0 -2.347704 2.259699 -0.192359 6 1 0 0.697230 1.651931 1.642204 7 6 0 -2.134592 1.196383 -0.092266 8 6 0 -1.590034 -1.546259 0.169086 9 1 0 0.945323 -2.065897 0.940365 10 6 0 -2.786252 -1.116072 -0.409373 11 6 0 -3.060311 0.251057 -0.541722 12 1 0 -1.389789 -2.610024 0.279357 13 1 0 -3.507626 -1.849729 -0.767881 14 1 0 -3.990297 0.576844 -1.004094 15 16 0 1.824571 -0.251021 -0.484261 16 8 0 1.254006 1.327669 -0.349384 17 8 0 3.190974 -0.585007 -0.110175 18 1 0 0.045740 2.751821 0.371737 19 1 0 1.107097 -0.590134 1.866909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502524 0.000000 3 C 2.466651 1.411227 0.000000 4 C 2.737979 2.468724 1.481424 0.000000 5 H 2.790629 2.162466 3.425996 4.624501 0.000000 6 H 1.104111 2.193996 2.831112 2.738482 3.606470 7 C 2.549716 1.399881 2.438661 3.759794 1.089071 8 C 3.761483 2.430661 1.403320 2.530960 3.897437 9 H 3.837396 3.427437 2.178612 1.100713 5.553185 10 C 4.273848 2.792936 2.422706 3.787934 3.411048 11 C 3.805320 2.419141 2.806108 4.269938 2.159746 12 H 4.624960 3.419456 2.164164 2.772951 4.985410 13 H 5.359007 3.882174 3.408673 4.668625 4.308601 14 H 4.688325 3.406125 3.894093 5.354137 2.487776 15 S 2.736100 3.059552 2.685914 1.880981 4.878196 16 O 1.443987 2.366489 2.844391 2.664917 3.723661 17 O 3.788248 4.352640 3.874314 2.650539 6.227042 18 H 1.106831 2.198887 3.428163 3.837070 2.507780 19 H 2.734950 2.823528 2.170625 1.104146 4.929277 6 7 8 9 10 6 H 0.000000 7 C 3.351884 0.000000 8 C 4.198818 2.808369 0.000000 9 H 3.791619 4.603767 2.700542 0.000000 10 C 4.899537 2.423359 1.396643 4.080271 0.000000 11 C 4.566300 1.397358 2.428437 4.859008 1.400596 12 H 4.937333 3.896353 1.088050 2.487118 2.157857 13 H 5.979210 3.408882 2.155727 4.774263 1.089569 14 H 5.489228 2.158449 3.412504 5.926665 2.160876 15 S 3.068221 4.233628 3.709991 2.469091 4.691866 16 O 2.093220 3.400874 4.076376 3.643491 4.722198 17 O 3.780673 5.615632 4.884672 2.887839 6.008225 18 H 1.802299 2.718186 4.603294 4.933862 4.857048 19 H 2.290271 4.187906 3.327355 1.750009 4.540510 11 12 13 14 15 11 C 0.000000 12 H 3.413297 0.000000 13 H 2.159755 2.481932 0.000000 14 H 1.088485 4.308830 2.485362 0.000000 15 S 4.910953 4.059571 5.573924 5.896464 0.000000 16 O 4.450778 4.784390 5.739698 5.338081 1.684042 17 O 6.321693 5.023526 6.848601 7.329369 1.455522 18 H 4.090939 5.551455 5.924475 4.786756 3.593610 19 H 4.886348 3.582557 5.461169 5.965562 2.481485 16 17 18 19 16 O 0.000000 17 O 2.732653 0.000000 18 H 2.002031 4.610765 0.000000 19 H 2.934537 2.872531 3.811913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918313 0.7313646 0.6075500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9596868518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000211 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693472233747E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970624 0.001193629 -0.001986262 2 6 0.002462788 -0.000387485 -0.004422526 3 6 0.001761525 -0.000654352 -0.005068161 4 6 0.000886551 -0.002324618 -0.003261502 5 1 0.000021912 -0.000007962 0.000175448 6 1 -0.000212333 0.000177783 -0.000048295 7 6 0.000968781 -0.000050851 0.000190432 8 6 0.000513801 -0.000564894 -0.000658158 9 1 -0.000011923 -0.000250276 -0.000391256 10 6 -0.000896303 -0.000012604 0.002520268 11 6 -0.000414216 -0.000038432 0.002700474 12 1 -0.000027681 -0.000042411 0.000061642 13 1 -0.000204104 0.000025268 0.000454750 14 1 -0.000128543 0.000023238 0.000448944 15 16 -0.008788496 -0.007430914 0.003317548 16 8 0.005304417 0.003611074 0.002498106 17 8 -0.002048310 0.007140908 0.003766577 18 1 -0.000018410 0.000075200 -0.000199098 19 1 -0.000140081 -0.000482301 -0.000098932 ------------------------------------------------------------------- Cartesian Forces: Max 0.008788496 RMS 0.002499502 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 = 0.000000444 at pt 33 Maximum DWI gradient std dev = 0.003267858 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.83774 # 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 0.261665 1.699577 0.624340 2 6 0 -0.902428 0.770833 0.422413 3 6 0 -0.621122 -0.606629 0.546320 4 6 0 0.769927 -0.987483 0.883699 5 1 0 -2.346821 2.259605 -0.188042 6 1 0 0.690874 1.657367 1.641048 7 6 0 -2.132055 1.196223 -0.092222 8 6 0 -1.589048 -1.547838 0.166857 9 1 0 0.943404 -2.074285 0.929383 10 6 0 -2.789217 -1.116148 -0.402532 11 6 0 -3.061856 0.250938 -0.534159 12 1 0 -1.390578 -2.611612 0.280007 13 1 0 -3.515188 -1.849114 -0.753128 14 1 0 -3.995355 0.577679 -0.988909 15 16 0 1.816643 -0.257787 -0.481906 16 8 0 1.265354 1.334151 -0.344230 17 8 0 3.187269 -0.570229 -0.102399 18 1 0 0.045799 2.753873 0.364538 19 1 0 1.102569 -0.604914 1.865188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502814 0.000000 3 C 2.470624 1.411343 0.000000 4 C 2.746978 2.470068 1.481180 0.000000 5 H 2.788869 2.162259 3.425291 4.626697 0.000000 6 H 1.104398 2.193085 2.836449 2.752282 3.596644 7 C 2.548867 1.399210 2.437402 3.760651 1.089076 8 C 3.765651 2.431665 1.402407 2.528364 3.898306 9 H 3.847057 3.429112 2.179104 1.101507 5.554891 10 C 4.276757 2.793064 2.420860 3.786615 3.411368 11 C 3.806109 2.418357 2.803576 4.269259 2.160050 12 H 4.629776 3.420454 2.164011 2.769481 4.986204 13 H 5.362392 3.882337 3.407044 4.667315 4.308826 14 H 4.688651 3.405192 3.891652 5.353906 2.487555 15 S 2.733681 3.044536 2.668640 1.868943 4.874223 16 O 1.441893 2.367350 2.849298 2.672685 3.732112 17 O 3.773503 4.335839 3.863419 2.643867 6.216224 18 H 1.107085 2.198848 3.430861 3.845990 2.504851 19 H 2.749091 2.827419 2.170375 1.104685 4.931482 6 7 8 9 10 6 H 0.000000 7 C 3.344519 0.000000 8 C 4.200550 2.809243 0.000000 9 H 3.807291 4.604166 2.696648 0.000000 10 C 4.896901 2.423884 1.396769 4.077313 0.000000 11 C 4.559885 1.397641 2.428206 4.857029 1.400208 12 H 4.940552 3.897172 1.088030 2.481508 2.158347 13 H 5.976491 3.409389 2.155726 4.770806 1.089583 14 H 5.481162 2.158363 3.412321 5.924871 2.160477 15 S 3.072801 4.225898 3.699170 2.460476 4.685833 16 O 2.091847 3.409534 4.088360 3.652831 4.737817 17 O 3.772768 5.604968 4.882768 2.891658 6.008867 18 H 1.802200 2.716240 4.606140 4.943263 4.858269 19 H 2.310335 4.187881 3.319373 1.749318 4.533201 11 12 13 14 15 11 C 0.000000 12 H 3.413244 0.000000 13 H 2.159555 2.482487 0.000000 14 H 1.088567 4.308897 2.485051 0.000000 15 S 4.905231 4.050589 5.570845 5.893588 0.000000 16 O 4.464770 4.797155 5.757948 5.353776 1.690309 17 O 6.317618 5.026944 6.854336 7.327597 1.456111 18 H 4.090216 5.555066 5.925986 4.785245 3.594782 19 H 4.881781 3.571473 5.452274 5.960976 2.477750 16 17 18 19 16 O 0.000000 17 O 2.716414 0.000000 18 H 2.001318 4.597447 0.000000 19 H 2.944147 2.866805 3.827554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958521 0.7331932 0.6077302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0412337944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704605831903E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000910062 0.000751952 -0.001825392 2 6 0.001977275 -0.000345753 -0.003691552 3 6 0.001022648 -0.000616506 -0.003798079 4 6 -0.000018066 -0.002435143 -0.001981718 5 1 0.000037495 -0.000009710 0.000085223 6 1 -0.000178286 0.000138016 -0.000059087 7 6 0.000814631 -0.000092189 -0.000129707 8 6 0.000162586 -0.000504372 -0.000866066 9 1 -0.000080682 -0.000233709 -0.000269954 10 6 -0.001132635 -0.000058190 0.002270155 11 6 -0.000643076 -0.000007898 0.002576699 12 1 -0.000020707 -0.000040240 -0.000017303 13 1 -0.000211286 0.000029506 0.000418888 14 1 -0.000142314 0.000023524 0.000448151 15 16 -0.005975446 -0.005321058 0.001373037 16 8 0.005163160 0.002467714 0.002322729 17 8 -0.001565330 0.006618074 0.003415910 18 1 0.000017616 0.000037076 -0.000212353 19 1 -0.000137647 -0.000401094 -0.000059581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006618074 RMS 0.001991832 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003168502 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 = 0.26840 NET REACTION COORDINATE UP TO THIS POINT = 5.10613 # 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 0.264601 1.701429 0.618355 2 6 0 -0.896378 0.769573 0.410892 3 6 0 -0.618522 -0.608703 0.535053 4 6 0 0.769122 -0.995410 0.877903 5 1 0 -2.345044 2.259393 -0.186232 6 1 0 0.684478 1.662279 1.639402 7 6 0 -2.129512 1.195913 -0.093078 8 6 0 -1.589035 -1.549505 0.163822 9 1 0 0.939626 -2.083293 0.919787 10 6 0 -2.793513 -1.116274 -0.395195 11 6 0 -3.064437 0.250959 -0.525587 12 1 0 -1.391570 -2.613339 0.278148 13 1 0 -3.524486 -1.848273 -0.737323 14 1 0 -4.001979 0.578900 -0.971258 15 16 0 1.810313 -0.263604 -0.480813 16 8 0 1.278131 1.339340 -0.338596 17 8 0 3.184141 -0.554069 -0.094048 18 1 0 0.046951 2.754921 0.355727 19 1 0 1.097466 -0.619449 1.863714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503087 0.000000 3 C 2.474583 1.411476 0.000000 4 C 2.755875 2.471266 1.480758 0.000000 5 H 2.787280 2.162118 3.424486 4.628623 0.000000 6 H 1.104701 2.192092 2.841611 2.765928 3.587128 7 C 2.548227 1.398703 2.436037 3.761220 1.089091 8 C 3.769766 2.432886 1.401718 2.525438 3.898947 9 H 3.856247 3.430558 2.179509 1.101959 5.556190 10 C 4.280047 2.793800 2.419416 3.785202 3.411732 11 C 3.807225 2.417940 2.801156 4.268419 2.160207 12 H 4.634207 3.421539 2.163832 2.765139 4.986810 13 H 5.366138 3.883100 3.405892 4.665983 4.309026 14 H 4.689419 3.404622 3.889364 5.353621 2.487118 15 S 2.731072 3.031298 2.655243 1.861646 4.870244 16 O 1.440176 2.369569 2.855771 2.681421 3.741270 17 O 3.757460 4.319447 3.854737 2.640414 6.204510 18 H 1.107334 2.198754 3.433508 3.854761 2.502180 19 H 2.762437 2.831164 2.170270 1.104980 4.933648 6 7 8 9 10 6 H 0.000000 7 C 3.337292 0.000000 8 C 4.202588 2.809881 0.000000 9 H 3.822598 4.604204 2.692682 0.000000 10 C 4.894524 2.424538 1.396767 4.074387 0.000000 11 C 4.553390 1.397887 2.427708 4.854931 1.399903 12 H 4.944077 3.897791 1.088029 2.475303 2.158712 13 H 5.973958 3.409997 2.155759 4.767551 1.089585 14 H 5.472854 2.158249 3.411864 5.923072 2.160059 15 S 3.077635 4.219330 3.691160 2.455818 4.682904 16 O 2.090261 3.419485 4.101034 3.662312 4.755158 17 O 3.763690 5.594403 4.882683 2.899006 6.011581 18 H 1.802256 2.714575 4.608834 4.952105 4.859863 19 H 2.329626 4.187835 3.312389 1.748928 4.526503 11 12 13 14 15 11 C 0.000000 12 H 3.413016 0.000000 13 H 2.159457 2.483110 0.000000 14 H 1.088647 4.308787 2.484733 0.000000 15 S 4.902037 4.043431 5.571091 5.893478 0.000000 16 O 4.480785 4.809506 5.777974 5.371972 1.694955 17 O 6.314984 5.031526 6.862539 7.327580 1.456488 18 H 4.089899 5.558199 5.927842 4.784327 3.594543 19 H 4.877275 3.561589 5.444065 5.956295 2.476203 16 17 18 19 16 O 0.000000 17 O 2.697717 0.000000 18 H 2.000439 4.581885 0.000000 19 H 2.952908 2.862048 3.842392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002818 0.7343927 0.6075984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900133818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000024 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713895383839E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816855 0.000367723 -0.001666476 2 6 0.001533316 -0.000367471 -0.003060955 3 6 0.000511741 -0.000612431 -0.002856512 4 6 -0.000366212 -0.002164791 -0.001446524 5 1 0.000052718 -0.000008926 0.000011833 6 1 -0.000152252 0.000100139 -0.000066651 7 6 0.000665620 -0.000127888 -0.000346204 8 6 -0.000172162 -0.000434018 -0.000894196 9 1 -0.000095551 -0.000197454 -0.000208696 10 6 -0.001320862 -0.000036738 0.002025642 11 6 -0.000830893 0.000055366 0.002411885 12 1 -0.000029564 -0.000038160 -0.000066870 13 1 -0.000208762 0.000034965 0.000370524 14 1 -0.000143618 0.000030411 0.000429419 15 16 -0.003801819 -0.003826324 0.000515748 16 8 0.004687614 0.001597135 0.002084230 17 8 -0.001059059 0.005945312 0.003021237 18 1 0.000035978 0.000005525 -0.000207397 19 1 -0.000123089 -0.000322375 -0.000050036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945312 RMS 0.001620157 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003630836 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 = 0.26866 NET REACTION COORDINATE UP TO THIS POINT = 5.37479 # 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 0.267575 1.702281 0.611945 2 6 0 -0.890881 0.767958 0.399543 3 6 0 -0.617096 -0.611163 0.524795 4 6 0 0.767372 -1.003471 0.872416 5 1 0 -2.342307 2.259121 -0.186959 6 1 0 0.677973 1.666404 1.637297 7 6 0 -2.127085 1.195466 -0.094746 8 6 0 -1.590226 -1.551191 0.160366 9 1 0 0.935124 -2.092183 0.910487 10 6 0 -2.799224 -1.116257 -0.387390 11 6 0 -3.068142 0.251269 -0.516172 12 1 0 -1.393365 -2.615189 0.274334 13 1 0 -3.535380 -1.847049 -0.720855 14 1 0 -4.009984 0.580759 -0.951696 15 16 0 1.805746 -0.268575 -0.480343 16 8 0 1.291516 1.343236 -0.332736 17 8 0 3.181958 -0.537096 -0.085309 18 1 0 0.048776 2.754917 0.345843 19 1 0 1.092097 -0.633304 1.861834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503361 0.000000 3 C 2.478358 1.411602 0.000000 4 C 2.763826 2.472119 1.480370 0.000000 5 H 2.785642 2.161987 3.423664 4.629998 0.000000 6 H 1.105016 2.191015 2.846432 2.778717 3.577892 7 C 2.547679 1.398315 2.434709 3.761463 1.089122 8 C 3.773649 2.434079 1.401230 2.522951 3.899325 9 H 3.864286 3.431584 2.179809 1.102219 5.556959 10 C 4.283466 2.794870 2.418447 3.784235 3.412055 11 C 3.808555 2.417843 2.799112 4.267753 2.160252 12 H 4.638238 3.422550 2.163665 2.761181 4.987201 13 H 5.369969 3.884189 3.405208 4.665170 4.309188 14 H 4.690447 3.404363 3.887466 5.353531 2.486537 15 S 2.728249 3.020000 2.645342 1.856947 4.866381 16 O 1.438677 2.372770 2.863186 2.689638 3.750302 17 O 3.740936 4.304215 3.848445 2.639123 6.192468 18 H 1.107576 2.198601 3.435971 3.862530 2.499393 19 H 2.774350 2.834437 2.170140 1.105178 4.935464 6 7 8 9 10 6 H 0.000000 7 C 3.330181 0.000000 8 C 4.204637 2.810235 0.000000 9 H 3.836843 4.603939 2.689377 0.000000 10 C 4.892184 2.425175 1.396739 4.072134 0.000000 11 C 4.546803 1.398104 2.427097 4.853171 1.399653 12 H 4.947742 3.898160 1.088042 2.469836 2.158961 13 H 5.971397 3.410602 2.155854 4.765163 1.089579 14 H 5.464288 2.158132 3.411322 5.921692 2.159686 15 S 3.082275 4.214174 3.686223 2.453149 4.683264 16 O 2.088516 3.430060 4.114037 3.670794 4.773495 17 O 3.754028 5.584604 4.884925 2.908294 6.016746 18 H 1.802388 2.713001 4.611214 4.959719 4.861555 19 H 2.347461 4.187570 3.306414 1.748723 4.520469 11 12 13 14 15 11 C 0.000000 12 H 3.412676 0.000000 13 H 2.159432 2.483680 0.000000 14 H 1.088719 4.308587 2.484510 0.000000 15 S 4.901664 4.038620 5.574680 5.896292 0.000000 16 O 4.498073 4.821437 5.798921 5.391696 1.698281 17 O 6.314342 5.037996 6.873320 7.329683 1.456748 18 H 4.089804 5.560838 5.929764 4.783732 3.593193 19 H 4.872882 3.553245 5.436636 5.951565 2.475504 16 17 18 19 16 O 0.000000 17 O 2.677805 0.000000 18 H 1.999429 4.565093 0.000000 19 H 2.960172 2.857996 3.855748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057665 0.7349260 0.6071230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137043855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000353 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721719033018E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670706 0.000089723 -0.001486502 2 6 0.001147003 -0.000400837 -0.002542260 3 6 0.000196699 -0.000608873 -0.002239962 4 6 -0.000447011 -0.001803381 -0.001252452 5 1 0.000059764 -0.000007926 -0.000034677 6 1 -0.000132555 0.000067854 -0.000069928 7 6 0.000508081 -0.000144214 -0.000460631 8 6 -0.000437091 -0.000359484 -0.000812423 9 1 -0.000087320 -0.000160209 -0.000178760 10 6 -0.001428984 0.000021883 0.001824111 11 6 -0.000949685 0.000132522 0.002203964 12 1 -0.000045983 -0.000033937 -0.000085800 13 1 -0.000200817 0.000040619 0.000327166 14 1 -0.000135739 0.000037878 0.000396972 15 16 -0.002074326 -0.002747450 0.000212329 16 8 0.004007699 0.000975222 0.001792755 17 8 -0.000581940 0.005174601 0.002647684 18 1 0.000039272 -0.000016135 -0.000189088 19 1 -0.000107771 -0.000257855 -0.000052498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174601 RMS 0.001327666 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004404996 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 5.64354 # 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 0.270294 1.702202 0.605255 2 6 0 -0.886076 0.765924 0.388336 3 6 0 -0.616561 -0.614018 0.514997 4 6 0 0.765208 -1.011351 0.866485 5 1 0 -2.338871 2.258861 -0.189691 6 1 0 0.671232 1.669622 1.634790 7 6 0 -2.124950 1.194939 -0.097040 8 6 0 -1.592700 -1.552836 0.156811 9 1 0 0.930498 -2.100729 0.900663 10 6 0 -2.806331 -1.115936 -0.378998 11 6 0 -3.072951 0.251982 -0.506103 12 1 0 -1.396428 -2.617105 0.269418 13 1 0 -3.547830 -1.845323 -0.703560 14 1 0 -4.019140 0.583360 -0.930781 15 16 0 1.803138 -0.272762 -0.480086 16 8 0 1.304739 1.345966 -0.326921 17 8 0 3.181000 -0.519869 -0.076199 18 1 0 0.050803 2.753980 0.335407 19 1 0 1.086489 -0.646567 1.859218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503617 0.000000 3 C 2.481841 1.411709 0.000000 4 C 2.770659 2.472666 1.480103 0.000000 5 H 2.783801 2.161848 3.422918 4.630886 0.000000 6 H 1.105331 2.189870 2.850853 2.790474 3.568845 7 C 2.547102 1.398017 2.433547 3.761530 1.089164 8 C 3.777184 2.435070 1.400900 2.521224 3.899470 9 H 3.871100 3.432218 2.180009 1.102376 5.557307 10 C 4.286756 2.795993 2.417900 3.783921 3.412274 11 C 3.809927 2.417970 2.797579 4.267490 2.160222 12 H 4.641892 3.423374 2.163529 2.758189 4.987387 13 H 5.373640 3.885329 3.404898 4.665067 4.309289 14 H 4.691530 3.404333 3.886069 5.353808 2.485925 15 S 2.725446 3.010797 2.638482 1.853662 4.863093 16 O 1.437335 2.376492 2.870847 2.696712 3.758737 17 O 3.724807 4.290707 3.844457 2.639367 6.180873 18 H 1.107804 2.198388 3.438174 3.869126 2.496279 19 H 2.784836 2.837189 2.169878 1.105355 4.936864 6 7 8 9 10 6 H 0.000000 7 C 3.323130 0.000000 8 C 4.206429 2.810337 0.000000 9 H 3.849897 4.603541 2.687011 0.000000 10 C 4.889594 2.425680 1.396737 4.070778 0.000000 11 C 4.540048 1.398287 2.426513 4.851993 1.399443 12 H 4.951312 3.898297 1.088060 2.465704 2.159116 13 H 5.968518 3.411106 2.155997 4.763841 1.089572 14 H 5.455430 2.158034 3.410836 5.920932 2.159393 15 S 3.086546 4.210789 3.684554 2.451414 4.687042 16 O 2.086718 3.440701 4.127009 3.677870 4.792137 17 O 3.744368 5.576209 4.889736 2.918585 6.024543 18 H 1.802543 2.711369 4.613205 4.966042 4.863110 19 H 2.363797 4.187054 3.301146 1.748642 4.514861 11 12 13 14 15 11 C 0.000000 12 H 3.412305 0.000000 13 H 2.159441 2.484123 0.000000 14 H 1.088778 4.308373 2.484404 0.000000 15 S 4.904312 4.036697 5.581733 5.902117 0.000000 16 O 4.515870 4.832997 5.820104 5.412015 1.700630 17 O 6.316049 5.046850 6.886767 7.334129 1.456946 18 H 4.089740 5.563038 5.931543 4.783227 3.591221 19 H 4.868580 3.546176 5.429711 5.946786 2.475007 16 17 18 19 16 O 0.000000 17 O 2.657924 0.000000 18 H 1.998383 4.548147 0.000000 19 H 2.965978 2.854623 3.867604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125407 0.7347840 0.6062759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1148963958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728319788952E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497126 -0.000088756 -0.001296128 2 6 0.000822544 -0.000417689 -0.002126085 3 6 0.000018518 -0.000589279 -0.001855730 4 6 -0.000421185 -0.001477749 -0.001192608 5 1 0.000057436 -0.000007472 -0.000055786 6 1 -0.000117067 0.000041909 -0.000069552 7 6 0.000345754 -0.000140519 -0.000489067 8 6 -0.000618449 -0.000284517 -0.000681192 9 1 -0.000073047 -0.000128854 -0.000165154 10 6 -0.001460017 0.000087452 0.001667031 11 6 -0.000997800 0.000202775 0.001968269 12 1 -0.000062326 -0.000028129 -0.000083599 13 1 -0.000188897 0.000045829 0.000294110 14 1 -0.000122037 0.000043050 0.000355832 15 16 -0.000691611 -0.001925060 0.000148435 16 8 0.003242886 0.000548414 0.001470014 17 8 -0.000170305 0.004357970 0.002333504 18 1 0.000033994 -0.000028519 -0.000164232 19 1 -0.000095516 -0.000210857 -0.000058064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004357970 RMS 0.001093101 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005342318 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 = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 5.91230 # 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 0.272505 1.701331 0.598423 2 6 0 -0.882064 0.763500 0.377227 3 6 0 -0.616664 -0.617207 0.505171 4 6 0 0.762917 -1.019004 0.859648 5 1 0 -2.335167 2.258676 -0.193657 6 1 0 0.664196 1.671866 1.631928 7 6 0 -2.123302 1.194407 -0.099705 8 6 0 -1.596416 -1.554376 0.153404 9 1 0 0.925989 -2.108945 0.889623 10 6 0 -2.814731 -1.115220 -0.369886 11 6 0 -3.078768 0.253148 -0.495580 12 1 0 -1.400981 -2.619009 0.264190 13 1 0 -3.561766 -1.843046 -0.685107 14 1 0 -4.029185 0.586684 -0.909087 15 16 0 1.802681 -0.276137 -0.479810 16 8 0 1.317108 1.347681 -0.321469 17 8 0 3.181436 -0.503007 -0.066608 18 1 0 0.052661 2.752296 0.324869 19 1 0 1.080593 -0.659606 1.855703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503823 0.000000 3 C 2.484942 1.411792 0.000000 4 C 2.776502 2.473057 1.479980 0.000000 5 H 2.781722 2.161705 3.422325 4.631496 0.000000 6 H 1.105632 2.188681 2.854827 2.801239 3.559956 7 C 2.546418 1.397790 2.432649 3.761623 1.089211 8 C 3.780282 2.435763 1.400693 2.520289 3.899432 9 H 3.876859 3.432571 2.180106 1.102480 5.557404 10 C 4.289709 2.796956 2.417693 3.784254 3.412361 11 C 3.811182 2.418214 2.796600 4.267734 2.160148 12 H 4.645170 3.423947 2.163431 2.756273 4.987398 13 H 5.376960 3.886314 3.404860 4.665641 4.309314 14 H 4.692500 3.404443 3.885199 5.354521 2.485376 15 S 2.722941 3.003867 2.634340 1.851245 4.860961 16 O 1.436129 2.380295 2.878124 2.702474 3.766345 17 O 3.709885 4.279376 3.842595 2.640726 6.170570 18 H 1.108013 2.198128 3.440067 3.874681 2.492840 19 H 2.794240 2.839567 2.169428 1.105536 4.937981 6 7 8 9 10 6 H 0.000000 7 C 3.316122 0.000000 8 C 4.207736 2.810246 0.000000 9 H 3.861875 4.603160 2.685534 0.000000 10 C 4.886516 2.425995 1.396775 4.070238 0.000000 11 C 4.533082 1.398428 2.426044 4.851427 1.399266 12 H 4.954520 3.898245 1.088077 2.462949 2.159195 13 H 5.965067 3.411451 2.156162 4.763447 1.089568 14 H 5.446302 2.157966 3.410482 5.920769 2.159192 15 S 3.090356 4.209552 3.686288 2.450126 4.694320 16 O 2.084982 3.450955 4.139573 3.683474 4.810439 17 O 3.735182 5.569789 4.897106 2.929241 6.034964 18 H 1.802695 2.709630 4.614790 4.971248 4.864391 19 H 2.378912 4.186398 3.296182 1.748656 4.509366 11 12 13 14 15 11 C 0.000000 12 H 3.411965 0.000000 13 H 2.159454 2.484407 0.000000 14 H 1.088818 4.308190 2.484398 0.000000 15 S 4.910085 4.038073 5.592374 5.910956 0.000000 16 O 4.533436 4.844134 5.840924 5.432058 1.702246 17 O 6.320280 5.058204 6.902827 7.340997 1.457110 18 H 4.089587 5.564861 5.933069 4.782676 3.589079 19 H 4.864354 3.539828 5.422891 5.941980 2.474486 16 17 18 19 16 O 0.000000 17 O 2.639265 0.000000 18 H 1.997379 4.532050 0.000000 19 H 2.970727 2.851902 3.878295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205776 0.7339791 0.6050415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0937759750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000437 -0.000191 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733902496387E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327971 -0.000191105 -0.001112446 2 6 0.000558674 -0.000409969 -0.001788508 3 6 -0.000075632 -0.000550282 -0.001608960 4 6 -0.000361137 -0.001216833 -0.001184588 5 1 0.000048446 -0.000007229 -0.000058873 6 1 -0.000103270 0.000021836 -0.000066577 7 6 0.000191134 -0.000124740 -0.000455699 8 6 -0.000721964 -0.000213335 -0.000540925 9 1 -0.000059410 -0.000103917 -0.000161329 10 6 -0.001427915 0.000139868 0.001539411 11 6 -0.000990559 0.000252275 0.001729073 12 1 -0.000073957 -0.000021916 -0.000071085 13 1 -0.000173238 0.000049909 0.000269117 14 1 -0.000106154 0.000045155 0.000311424 15 16 0.000378690 -0.001273483 0.000168316 16 8 0.002496316 0.000268141 0.001134804 17 8 0.000152138 0.003548922 0.002099193 18 1 0.000025530 -0.000033705 -0.000138054 19 1 -0.000085662 -0.000179592 -0.000064294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548922 RMS 0.000911102 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006351463 at pt 36 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 = 0.26870 NET REACTION COORDINATE UP TO THIS POINT = 6.18099 # 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 0.274053 1.699830 0.591580 2 6 0 -0.878914 0.760789 0.366275 3 6 0 -0.617214 -0.620603 0.495048 4 6 0 0.760654 -1.026439 0.851620 5 1 0 -2.331655 2.258598 -0.198075 6 1 0 0.656973 1.673102 1.628732 7 6 0 -2.122315 1.193934 -0.102454 8 6 0 -1.601223 -1.555755 0.150312 9 1 0 0.921681 -2.116889 0.876770 10 6 0 -2.824206 -1.114099 -0.360019 11 6 0 -3.085428 0.254743 -0.484809 12 1 0 -1.406966 -2.620813 0.259209 13 1 0 -3.576936 -1.840265 -0.665366 14 1 0 -4.039824 0.590597 -0.887183 15 16 0 1.804466 -0.278626 -0.479416 16 8 0 1.328062 1.348552 -0.316751 17 8 0 3.183273 -0.487172 -0.056336 18 1 0 0.054115 2.750079 0.314619 19 1 0 1.074448 -0.672844 1.851191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503960 0.000000 3 C 2.487586 1.411847 0.000000 4 C 2.781536 2.473444 1.479988 0.000000 5 H 2.779477 2.161569 3.421919 4.632030 0.000000 6 H 1.105905 2.187479 2.858299 2.811081 3.551328 7 C 2.545622 1.397629 2.432053 3.761890 1.089255 8 C 3.782884 2.436133 1.400580 2.520013 3.899256 9 H 3.881765 3.432751 2.180087 1.102563 5.557372 10 C 4.292196 2.797654 2.417745 3.785098 3.412319 11 C 3.812217 2.418497 2.796146 4.268467 2.160052 12 H 4.648038 3.424257 2.163370 2.755278 4.987266 13 H 5.379805 3.887041 3.405010 4.666717 4.309265 14 H 4.693258 3.404625 3.884820 5.355635 2.484942 15 S 2.720935 2.999351 2.632691 1.849439 4.860469 16 O 1.435059 2.383848 2.884560 2.706958 3.773035 17 O 3.696801 4.270524 3.842594 2.642778 6.162287 18 H 1.108198 2.197837 3.441618 3.879388 2.489239 19 H 2.803005 2.841813 2.168772 1.105730 4.939067 6 7 8 9 10 6 H 0.000000 7 C 3.309236 0.000000 8 C 4.208407 2.810021 0.000000 9 H 3.872925 4.602862 2.684707 0.000000 10 C 4.882850 2.426110 1.396848 4.070246 0.000000 11 C 4.525965 1.398521 2.425726 4.851335 1.399121 12 H 4.957131 3.898054 1.088092 2.461284 2.159213 13 H 5.960924 3.411621 2.156321 4.763640 1.089567 14 H 5.437053 2.157929 3.410278 5.921025 2.159078 15 S 3.093585 4.210717 3.691386 2.449033 4.704984 16 O 2.083409 3.460480 4.151368 3.687672 4.827820 17 O 3.726719 5.565744 4.906727 2.939637 6.047732 18 H 1.802834 2.707837 4.615988 4.975547 4.865361 19 H 2.393165 4.185795 3.291160 1.748742 4.503738 11 12 13 14 15 11 C 0.000000 12 H 3.411689 0.000000 13 H 2.159454 2.484526 0.000000 14 H 1.088841 4.308052 2.484463 0.000000 15 S 4.918900 4.042859 5.606495 5.922630 0.000000 16 O 4.550115 4.854685 5.860810 5.451062 1.703271 17 O 6.326977 5.071715 6.921142 7.350171 1.457256 18 H 4.089317 5.566356 5.934321 4.782053 3.587098 19 H 4.860234 3.533611 5.415839 5.937234 2.473875 16 17 18 19 16 O 0.000000 17 O 2.622882 0.000000 18 H 1.996458 4.517636 0.000000 19 H 2.974951 2.849609 3.888256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296718 0.7325629 0.6034351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0508144432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000480 -0.000193 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738665676919E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187227 -0.000240845 -0.000949513 2 6 0.000353213 -0.000381275 -0.001507924 3 6 -0.000122721 -0.000496556 -0.001433057 4 6 -0.000296949 -0.001014898 -0.001194316 5 1 0.000036498 -0.000006774 -0.000051838 6 1 -0.000089340 0.000006968 -0.000061860 7 6 0.000057776 -0.000105095 -0.000384824 8 6 -0.000760757 -0.000150529 -0.000415626 9 1 -0.000048292 -0.000083830 -0.000163021 10 6 -0.001348958 0.000170581 0.001424449 11 6 -0.000947378 0.000276099 0.001509811 12 1 -0.000079230 -0.000016118 -0.000056213 13 1 -0.000154603 0.000052229 0.000247926 14 1 -0.000091177 0.000044504 0.000268833 15 16 0.001148978 -0.000758100 0.000196428 16 8 0.001842446 0.000096076 0.000805700 17 8 0.000372873 0.002801551 0.001949809 18 1 0.000017157 -0.000033970 -0.000113865 19 1 -0.000076762 -0.000160018 -0.000070901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801551 RMS 0.000778272 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007303235 at pt 36 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 = 0.26866 NET REACTION COORDINATE UP TO THIS POINT = 6.44965 # 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 0.274924 1.697878 0.584829 2 6 0 -0.876632 0.757943 0.355644 3 6 0 -0.618070 -0.624044 0.484596 4 6 0 0.758507 -1.033644 0.842284 5 1 0 -2.328710 2.258635 -0.202276 6 1 0 0.649850 1.673360 1.625202 7 6 0 -2.122081 1.193552 -0.104994 8 6 0 -1.606851 -1.556932 0.147614 9 1 0 0.917602 -2.124578 0.861736 10 6 0 -2.834406 -1.112645 -0.349531 11 6 0 -3.092701 0.256670 -0.473965 12 1 0 -1.414062 -2.622447 0.254760 13 1 0 -3.592863 -1.837109 -0.644575 14 1 0 -4.050752 0.594888 -0.865547 15 16 0 1.808371 -0.280180 -0.478911 16 8 0 1.337257 1.348775 -0.313131 17 8 0 3.186308 -0.472944 -0.045153 18 1 0 0.055078 2.747545 0.304961 19 1 0 1.068221 -0.686581 1.845635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504023 0.000000 3 C 2.489741 1.411868 0.000000 4 C 2.785920 2.473920 1.480093 0.000000 5 H 2.777210 2.161454 3.421684 4.632615 0.000000 6 H 1.106140 2.186301 2.861236 2.820043 3.543168 7 C 2.544767 1.397529 2.431733 3.762384 1.089293 8 C 3.784974 2.436214 1.400544 2.520181 3.898981 9 H 3.885986 3.432832 2.179937 1.102645 5.557268 10 C 4.294183 2.798080 2.417983 3.786249 3.412175 11 C 3.813008 2.418779 2.796122 4.269570 2.159945 12 H 4.650466 3.424331 2.163341 2.754911 4.987026 13 H 5.382133 3.887498 3.405282 4.668053 4.309156 14 H 4.693789 3.404839 3.884841 5.357030 2.484634 15 S 2.719506 2.997235 2.633287 1.848101 4.861846 16 O 1.434139 2.386974 2.889929 2.710325 3.778816 17 O 3.685851 4.264176 3.844054 2.645023 6.156430 18 H 1.108358 2.197537 3.442820 3.883416 2.485713 19 H 2.811512 2.844147 2.167928 1.105934 4.940383 6 7 8 9 10 6 H 0.000000 7 C 3.302635 0.000000 8 C 4.208414 2.809704 0.000000 9 H 3.883157 4.602634 2.684224 0.000000 10 C 4.878671 2.426057 1.396938 4.070472 0.000000 11 C 4.518872 1.398568 2.425544 4.851492 1.399008 12 H 4.959013 3.897765 1.088104 2.460275 2.159177 13 H 5.956164 3.411635 2.156457 4.764023 1.089567 14 H 5.427945 2.157918 3.410201 5.921448 2.159037 15 S 3.096091 4.214280 3.699509 2.447981 4.718592 16 O 2.082071 3.469069 4.162114 3.690611 4.843830 17 O 3.718915 5.564152 4.917983 2.949130 6.062248 18 H 1.802959 2.706100 4.616848 4.979109 4.866060 19 H 2.406855 4.185437 3.285847 1.748879 4.497864 11 12 13 14 15 11 C 0.000000 12 H 3.411478 0.000000 13 H 2.159439 2.484498 0.000000 14 H 1.088847 4.307954 2.484572 0.000000 15 S 4.930389 4.050749 5.623593 5.936712 0.000000 16 O 4.565424 4.864450 5.879269 5.468469 1.703798 17 O 6.335785 5.086621 6.940995 7.361273 1.457400 18 H 4.088973 5.567559 5.935330 4.781408 3.585471 19 H 4.856289 3.527065 5.408379 5.932668 2.473156 16 17 18 19 16 O 0.000000 17 O 2.609494 0.000000 18 H 1.995639 4.505410 0.000000 19 H 2.979149 2.847282 3.897866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394881 0.7306423 0.6015166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9885533911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000511 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742797286035E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.90D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086146 -0.000256876 -0.000815295 2 6 0.000202668 -0.000340240 -0.001272081 3 6 -0.000144192 -0.000436138 -0.001291461 4 6 -0.000239924 -0.000859948 -0.001203071 5 1 0.000024617 -0.000005933 -0.000040413 6 1 -0.000074782 -0.000003417 -0.000056222 7 6 -0.000045134 -0.000086171 -0.000296040 8 6 -0.000750642 -0.000099680 -0.000317346 9 1 -0.000039829 -0.000067029 -0.000166405 10 6 -0.001240097 0.000180788 0.001311545 11 6 -0.000884507 0.000277400 0.001325367 12 1 -0.000078707 -0.000011227 -0.000043447 13 1 -0.000134813 0.000052390 0.000227413 14 1 -0.000078707 0.000041907 0.000231738 15 16 0.001644969 -0.000366411 0.000202759 16 8 0.001318339 -0.000001492 0.000500562 17 8 0.000492270 0.002161138 0.001873291 18 1 0.000010406 -0.000031367 -0.000093369 19 1 -0.000068081 -0.000147694 -0.000077526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161138 RMS 0.000686151 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008082336 at pt 36 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 = 0.26867 NET REACTION COORDINATE UP TO THIS POINT = 6.71832 # 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 0.275240 1.695647 0.578226 2 6 0 -0.875128 0.755113 0.345524 3 6 0 -0.619126 -0.627384 0.473943 4 6 0 0.756520 -1.040594 0.831709 5 1 0 -2.326543 2.258770 -0.205760 6 1 0 0.643198 1.672748 1.621327 7 6 0 -2.122584 1.193272 -0.107072 8 6 0 -1.612965 -1.557899 0.145286 9 1 0 0.913762 -2.131991 0.844496 10 6 0 -2.844917 -1.110969 -0.338681 11 6 0 -3.100327 0.258800 -0.463156 12 1 0 -1.421798 -2.623874 0.250859 13 1 0 -3.608961 -1.833744 -0.623260 14 1 0 -4.061694 0.599335 -0.844452 15 16 0 1.814047 -0.280842 -0.478365 16 8 0 1.344622 1.348543 -0.310881 17 8 0 3.190153 -0.460624 -0.032867 18 1 0 0.055596 2.744883 0.296060 19 1 0 1.062137 -0.700922 1.839071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504028 0.000000 3 C 2.491433 1.411853 0.000000 4 C 2.789785 2.474514 1.480250 0.000000 5 H 2.775070 2.161366 3.421573 4.633295 0.000000 6 H 1.106336 2.185187 2.863662 2.828173 3.535680 7 C 2.543928 1.397487 2.431615 3.763071 1.089323 8 C 3.786596 2.436088 1.400567 2.520563 3.898639 9 H 3.889656 3.432852 2.179655 1.102740 5.557104 10 C 4.295718 2.798297 2.418338 3.787494 3.411968 11 C 3.813588 2.419049 2.796397 4.270874 2.159832 12 H 4.652458 3.424232 2.163335 2.754856 4.986710 13 H 5.383975 3.887746 3.405624 4.669415 4.309011 14 H 4.694135 3.405071 3.885136 5.358551 2.484432 15 S 2.718606 2.997275 2.635775 1.847127 4.865021 16 O 1.433377 2.389628 2.894227 2.712813 3.783784 17 O 3.676909 4.260013 3.846462 2.646966 6.152962 18 H 1.108493 2.197243 3.443701 3.886907 2.482482 19 H 2.820014 2.846703 2.166939 1.106145 4.942091 6 7 8 9 10 6 H 0.000000 7 C 3.296484 0.000000 8 C 4.207855 2.809330 0.000000 9 H 3.892648 4.602418 2.683808 0.000000 10 C 4.874183 2.425888 1.397024 4.070634 0.000000 11 C 4.512017 1.398576 2.425457 4.851674 1.398927 12 H 4.960177 3.897412 1.088115 2.459511 2.159099 13 H 5.951009 3.411538 2.156560 4.764271 1.089565 14 H 5.419252 2.157924 3.410207 5.921811 2.159049 15 S 3.097758 4.219944 3.710017 2.446881 4.734402 16 O 2.080994 3.476661 4.171669 3.692514 4.858211 17 O 3.711417 5.564715 4.930081 2.957227 6.077709 18 H 1.803076 2.704530 4.617441 4.982081 4.866566 19 H 2.420172 4.185438 3.280166 1.749043 4.491750 11 12 13 14 15 11 C 0.000000 12 H 3.411317 0.000000 13 H 2.159418 2.484365 0.000000 14 H 1.088842 4.307881 2.484707 0.000000 15 S 4.943936 4.061066 5.642828 5.952567 0.000000 16 O 4.579116 4.873267 5.895975 5.484001 1.703909 17 O 6.346090 5.101984 6.961463 7.373701 1.457552 18 H 4.088626 5.568508 5.936156 4.780818 3.584256 19 H 4.852568 3.519957 5.400510 5.928373 2.472316 16 17 18 19 16 O 0.000000 17 O 2.599301 0.000000 18 H 1.994926 4.495433 0.000000 19 H 2.983690 2.844354 3.907375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496497 0.7283696 0.5993836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9119429905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000524 -0.000203 -0.000036 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746455703631E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-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 0.000023881 -0.000253125 -0.000711191 2 6 0.000099920 -0.000295566 -0.001074753 3 6 -0.000150659 -0.000376649 -0.001168687 4 6 -0.000193089 -0.000741141 -0.001199899 5 1 0.000014549 -0.000004752 -0.000027857 6 1 -0.000060139 -0.000010122 -0.000050643 7 6 -0.000115552 -0.000069310 -0.000202870 8 6 -0.000708090 -0.000061874 -0.000249196 9 1 -0.000033607 -0.000052667 -0.000168572 10 6 -0.001117166 0.000177149 0.001197711 11 6 -0.000813080 0.000264247 0.001179360 12 1 -0.000074129 -0.000007467 -0.000034495 13 1 -0.000115923 0.000050455 0.000206457 14 1 -0.000068755 0.000038297 0.000201727 15 16 0.001916512 -0.000088263 0.000186566 16 8 0.000924599 -0.000054280 0.000232333 17 8 0.000524703 0.001651713 0.001844395 18 1 0.000005670 -0.000027569 -0.000077044 19 1 -0.000059645 -0.000139075 -0.000083342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916512 RMS 0.000622151 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008673893 at pt 36 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 = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 6.98707 # 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 0.275189 1.693276 0.571765 2 6 0 -0.874247 0.752409 0.336050 3 6 0 -0.620295 -0.630530 0.463255 4 6 0 0.754703 -1.047278 0.820097 5 1 0 -2.325193 2.258989 -0.208204 6 1 0 0.637343 1.671436 1.617087 7 6 0 -2.123711 1.193089 -0.108506 8 6 0 -1.619245 -1.558675 0.143219 9 1 0 0.910149 -2.139107 0.825323 10 6 0 -2.855370 -1.109177 -0.327758 11 6 0 -3.108061 0.261025 -0.452413 12 1 0 -1.429711 -2.625096 0.247327 13 1 0 -3.624717 -1.830309 -0.602009 14 1 0 -4.072447 0.603777 -0.823943 15 16 0 1.821030 -0.280752 -0.477852 16 8 0 1.350301 1.348001 -0.310134 17 8 0 3.194367 -0.450172 -0.019381 18 1 0 0.055789 2.742228 0.287922 19 1 0 1.056384 -0.715817 1.831611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503994 0.000000 3 C 2.492738 1.411805 0.000000 4 C 2.793249 2.475208 1.480417 0.000000 5 H 2.773152 2.161305 3.421528 4.634066 0.000000 6 H 1.106494 2.184164 2.865664 2.835555 3.528956 7 C 2.543163 1.397494 2.431616 3.763883 1.089347 8 C 3.787838 2.435840 1.400634 2.520975 3.898258 9 H 3.892895 3.432831 2.179256 1.102851 5.556875 10 C 4.296893 2.798391 2.418753 3.788671 3.411733 11 C 3.814009 2.419309 2.796837 4.272223 2.159717 12 H 4.654061 3.424026 2.163347 2.754857 4.986349 13 H 5.385412 3.887862 3.405996 4.670635 4.308851 14 H 4.694354 3.405313 3.885582 5.360058 2.484302 15 S 2.718107 2.999063 2.639715 1.846426 4.869718 16 O 1.432769 2.391840 2.897579 2.714687 3.788080 17 O 3.669526 4.257482 3.849301 2.648249 6.151484 18 H 1.108604 2.196966 3.444318 3.889994 2.479665 19 H 2.828641 2.849514 2.165855 1.106363 4.944227 6 7 8 9 10 6 H 0.000000 7 C 3.290882 0.000000 8 C 4.206910 2.808925 0.000000 9 H 3.901481 4.602160 2.683281 0.000000 10 C 4.869628 2.425660 1.397095 4.070563 0.000000 11 C 4.505568 1.398557 2.425420 4.851727 1.398873 12 H 4.960760 3.897023 1.088124 2.458700 2.158990 13 H 5.945734 3.411378 2.156634 4.764204 1.089559 14 H 5.411160 2.157942 3.410250 5.921972 2.159094 15 S 3.098535 4.227246 3.722137 2.445701 4.751582 16 O 2.080168 3.483305 4.180012 3.693633 4.870904 17 O 3.703730 5.566885 4.942274 2.963727 6.093333 18 H 1.803186 2.703184 4.617840 4.984593 4.866952 19 H 2.433227 4.185807 3.274151 1.749216 4.485469 11 12 13 14 15 11 C 0.000000 12 H 3.411186 0.000000 13 H 2.159396 2.484171 0.000000 14 H 1.088831 4.307817 2.484852 0.000000 15 S 4.958841 4.072977 5.663276 5.969526 0.000000 16 O 4.591161 4.881058 5.910808 5.497642 1.703688 17 O 6.357195 5.116984 6.981700 7.386794 1.457723 18 H 4.088326 5.569248 5.936850 4.780329 3.583419 19 H 4.849082 3.512260 5.392338 5.924374 2.471353 16 17 18 19 16 O 0.000000 17 O 2.592015 0.000000 18 H 1.994317 4.487374 0.000000 19 H 2.988780 2.840371 3.916917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598403 0.7259051 0.5971438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8271183012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000070 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749757720298E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007751 -0.000239202 -0.000633468 2 6 0.000034553 -0.000253277 -0.000910772 3 6 -0.000147592 -0.000322831 -0.001059606 4 6 -0.000155980 -0.000649652 -0.001180419 5 1 0.000006882 -0.000003401 -0.000015721 6 1 -0.000046250 -0.000014002 -0.000045944 7 6 -0.000157761 -0.000054415 -0.000113454 8 6 -0.000648151 -0.000035597 -0.000208336 9 1 -0.000029089 -0.000040511 -0.000168099 10 6 -0.000992430 0.000166845 0.001084610 11 6 -0.000739896 0.000245234 0.001067085 12 1 -0.000067408 -0.000004793 -0.000029394 13 1 -0.000099187 0.000047002 0.000185341 14 1 -0.000060553 0.000034459 0.000178532 15 16 0.002026322 0.000091961 0.000160141 16 8 0.000638810 -0.000084595 0.000006087 17 8 0.000494583 0.001272456 0.001835567 18 1 0.000002745 -0.000023692 -0.000064595 19 1 -0.000051846 -0.000131990 -0.000087556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026322 RMS 0.000574728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009161665 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 7.25592 # 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 0.274962 1.690864 0.565404 2 6 0 -0.873814 0.749885 0.327279 3 6 0 -0.621510 -0.633446 0.452662 4 6 0 0.753045 -1.053715 0.807705 5 1 0 -2.324583 2.259285 -0.209430 6 1 0 0.632499 1.669615 1.612459 7 6 0 -2.125314 1.193002 -0.109190 8 6 0 -1.625446 -1.559292 0.141263 9 1 0 0.906735 -2.145928 0.804635 10 6 0 -2.865503 -1.107336 -0.317003 11 6 0 -3.115724 0.263283 -0.441707 12 1 0 -1.437457 -2.626137 0.243897 13 1 0 -3.639789 -1.826884 -0.581301 14 1 0 -4.082888 0.608137 -0.803913 15 16 0 1.828875 -0.280103 -0.477413 16 8 0 1.354532 1.347225 -0.310902 17 8 0 3.198573 -0.441291 -0.004703 18 1 0 0.055792 2.739655 0.280435 19 1 0 1.051059 -0.731149 1.823417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503939 0.000000 3 C 2.493750 1.411730 0.000000 4 C 2.796425 2.475975 1.480568 0.000000 5 H 2.771481 2.161267 3.421508 4.634904 0.000000 6 H 1.106620 2.183248 2.867361 2.842304 3.522971 7 C 2.542492 1.397537 2.431670 3.764756 1.089364 8 C 3.788794 2.435539 1.400732 2.521304 3.897859 9 H 3.895811 3.432776 2.178765 1.102977 5.556586 10 C 4.297801 2.798427 2.419187 3.789688 3.411496 11 C 3.814317 2.419563 2.797343 4.273511 2.159602 12 H 4.655346 3.423766 2.163370 2.754757 4.985965 13 H 5.386535 3.887913 3.406374 4.671629 4.308692 14 H 4.694485 3.405561 3.886084 5.361466 2.484218 15 S 2.717871 3.002154 2.644670 1.845919 4.875605 16 O 1.432295 2.393662 2.900143 2.716171 3.791839 17 O 3.663142 4.255989 3.852160 2.648713 6.151445 18 H 1.108694 2.196712 3.444736 3.892792 2.477279 19 H 2.837441 2.852547 2.164717 1.106585 4.946728 6 7 8 9 10 6 H 0.000000 7 C 3.285844 0.000000 8 C 4.205779 2.808508 0.000000 9 H 3.909751 4.601831 2.682563 0.000000 10 C 4.865214 2.425412 1.397145 4.070200 0.000000 11 C 4.499616 1.398520 2.425400 4.851582 1.398842 12 H 4.960965 3.896620 1.088133 2.457695 2.158861 13 H 5.940584 3.411193 2.156683 4.763768 1.089551 14 H 5.403746 2.157963 3.410297 5.921878 2.159156 15 S 3.098432 4.235710 3.735160 2.444441 4.769406 16 O 2.079563 3.489098 4.187191 3.694193 4.881968 17 O 3.695385 5.570063 4.954028 2.968727 6.108532 18 H 1.803292 2.702067 4.618103 4.986763 4.867262 19 H 2.446092 4.186487 3.267896 1.749384 4.479104 11 12 13 14 15 11 C 0.000000 12 H 3.411068 0.000000 13 H 2.159381 2.483953 0.000000 14 H 1.088817 4.307753 2.484998 0.000000 15 S 4.974495 4.085718 5.684154 5.987029 0.000000 16 O 4.601656 4.887802 5.923793 5.509524 1.703210 17 O 6.368496 5.131094 7.001109 7.399981 1.457913 18 H 4.088083 5.569816 5.937439 4.779943 3.582889 19 H 4.845799 3.504080 5.383991 5.920638 2.470275 16 17 18 19 16 O 0.000000 17 O 2.587090 0.000000 18 H 1.993807 4.480713 0.000000 19 H 2.994503 2.835111 3.926554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698518 0.7233813 0.5948885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7397414904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000498 -0.000211 -0.000073 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752781574134E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018709 -0.000221262 -0.000576056 2 6 -0.000004601 -0.000216158 -0.000774494 3 6 -0.000138653 -0.000276619 -0.000962448 4 6 -0.000126973 -0.000578414 -0.001145204 5 1 0.000001485 -0.000002065 -0.000004634 6 1 -0.000033705 -0.000015870 -0.000042440 7 6 -0.000178697 -0.000041018 -0.000031889 8 6 -0.000582160 -0.000017926 -0.000188878 9 1 -0.000025797 -0.000030491 -0.000164826 10 6 -0.000873796 0.000155031 0.000975015 11 6 -0.000668963 0.000226104 0.000980501 12 1 -0.000060022 -0.000002975 -0.000027396 13 1 -0.000084915 0.000042818 0.000164795 14 1 -0.000053407 0.000030889 0.000160871 15 16 0.002032262 0.000194458 0.000135600 16 8 0.000432445 -0.000106156 -0.000179710 17 8 0.000428030 0.001005351 0.001826370 18 1 0.000001214 -0.000020293 -0.000055342 19 1 -0.000045036 -0.000125405 -0.000089834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032262 RMS 0.000536357 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009640872 at pt 36 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 7.52485 # 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 0.274707 1.688466 0.559083 2 6 0 -0.873678 0.747554 0.319214 3 6 0 -0.622719 -0.636137 0.442243 4 6 0 0.751527 -1.059942 0.794784 5 1 0 -2.324586 2.259664 -0.209354 6 1 0 0.628773 1.667457 1.607427 7 6 0 -2.127249 1.193012 -0.109075 8 6 0 -1.631416 -1.559779 0.139268 9 1 0 0.903481 -2.152474 0.782867 10 6 0 -2.875165 -1.105477 -0.306588 11 6 0 -3.123198 0.265553 -0.430994 12 1 0 -1.444828 -2.627032 0.240300 13 1 0 -3.654000 -1.823497 -0.561462 14 1 0 -4.092954 0.612406 -0.784203 15 16 0 1.837234 -0.279093 -0.477048 16 8 0 1.357553 1.346232 -0.313130 17 8 0 3.202512 -0.433578 0.011070 18 1 0 0.055723 2.737189 0.273444 19 1 0 1.046172 -0.746794 1.814663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503875 0.000000 3 C 2.494555 1.411636 0.000000 4 C 2.799404 2.476792 1.480691 0.000000 5 H 2.770033 2.161249 3.421490 4.635789 0.000000 6 H 1.106720 2.182446 2.868872 2.848537 3.517631 7 C 2.541909 1.397607 2.431738 3.765649 1.089378 8 C 3.789544 2.435227 1.400849 2.521498 3.897457 9 H 3.898495 3.432700 2.178208 1.103113 5.556247 10 C 4.298511 2.798447 2.419616 3.790513 3.411271 11 C 3.814536 2.419809 2.797853 4.274688 2.159487 12 H 4.656388 3.423488 2.163402 2.754487 4.985575 13 H 5.387415 3.887941 3.406745 4.672374 4.308541 14 H 4.694549 3.405809 3.886588 5.362737 2.484158 15 S 2.717783 3.006173 2.650272 1.845546 4.882385 16 O 1.431935 2.395134 2.902043 2.717428 3.795165 17 O 3.657244 4.255038 3.854780 2.648371 6.152312 18 H 1.108766 2.196481 3.445011 3.895400 2.475276 19 H 2.846424 2.855742 2.163557 1.106811 4.949489 6 7 8 9 10 6 H 0.000000 7 C 3.281331 0.000000 8 C 4.204640 2.808093 0.000000 9 H 3.917555 4.601430 2.681643 0.000000 10 C 4.861090 2.425169 1.397172 4.069555 0.000000 11 C 4.494194 1.398472 2.425377 4.851232 1.398829 12 H 4.960997 3.896216 1.088141 2.456448 2.158721 13 H 5.935737 3.411004 2.156714 4.762990 1.089540 14 H 5.397012 2.157985 3.410331 5.921540 2.159224 15 S 3.097494 4.244952 3.748538 2.443121 4.787345 16 O 2.079145 3.494133 4.193269 3.694366 4.891506 17 O 3.686032 5.573741 4.965040 2.972511 6.122950 18 H 1.803392 2.701143 4.618266 4.988688 4.867507 19 H 2.458815 4.187388 3.261498 1.749543 4.472722 11 12 13 14 15 11 C 0.000000 12 H 3.410954 0.000000 13 H 2.159376 2.483733 0.000000 14 H 1.088803 4.307683 2.485139 0.000000 15 S 4.990455 4.098699 5.704906 6.004685 0.000000 16 O 4.610736 4.893512 5.935025 5.519823 1.702540 17 O 6.379562 5.144080 7.019361 7.412852 1.458119 18 H 4.087879 5.570244 5.937926 4.779628 3.582593 19 H 4.842672 3.495569 5.375582 5.917107 2.469101 16 17 18 19 16 O 0.000000 17 O 2.583932 0.000000 18 H 1.993387 4.474917 0.000000 19 H 3.000869 2.828578 3.936303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795741 0.7208893 0.5926823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6540692095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000120 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755578123940E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017357 -0.000202912 -0.000532933 2 6 -0.000026771 -0.000184825 -0.000660415 3 6 -0.000126626 -0.000237926 -0.000875961 4 6 -0.000104327 -0.000521938 -0.001097536 5 1 -0.000002061 -0.000000860 0.000005201 6 1 -0.000022741 -0.000016424 -0.000040049 7 6 -0.000185166 -0.000028820 0.000040236 8 6 -0.000517329 -0.000006046 -0.000184325 9 1 -0.000023354 -0.000022426 -0.000159263 10 6 -0.000765337 0.000144372 0.000871124 11 6 -0.000602521 0.000209530 0.000911880 12 1 -0.000052877 -0.000001719 -0.000027554 13 1 -0.000072924 0.000038527 0.000145413 14 1 -0.000046934 0.000027789 0.000147265 15 16 0.001977758 0.000240094 0.000119469 16 8 0.000281273 -0.000125855 -0.000329847 17 8 0.000345987 0.000825924 0.001806140 18 1 0.000000650 -0.000017527 -0.000048529 19 1 -0.000039343 -0.000118959 -0.000090314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977758 RMS 0.000503137 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010171978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 7.79382 # 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 0.274524 1.686107 0.552754 2 6 0 -0.873727 0.745406 0.311834 3 6 0 -0.623890 -0.638625 0.432038 4 6 0 0.750126 -1.065999 0.781546 5 1 0 -2.325066 2.260137 -0.207954 6 1 0 0.626195 1.665093 1.601983 7 6 0 -2.129401 1.193122 -0.108150 8 6 0 -1.637072 -1.560160 0.137111 9 1 0 0.900345 -2.158775 0.760398 10 6 0 -2.884285 -1.103606 -0.296626 11 6 0 -3.130414 0.267840 -0.420235 12 1 0 -1.451726 -2.627809 0.236313 13 1 0 -3.667285 -1.820147 -0.542697 14 1 0 -4.102619 0.616611 -0.764672 15 16 0 1.845860 -0.277895 -0.476731 16 8 0 1.359560 1.345005 -0.316734 17 8 0 3.206036 -0.426634 0.027794 18 1 0 0.055669 2.734830 0.266797 19 1 0 1.041687 -0.762643 1.805512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503809 0.000000 3 C 2.495215 1.411527 0.000000 4 C 2.802254 2.477643 1.480785 0.000000 5 H 2.768765 2.161244 3.421463 4.636712 0.000000 6 H 1.106796 2.181760 2.870296 2.854354 3.512819 7 C 2.541394 1.397695 2.431803 3.766545 1.089388 8 C 3.790147 2.434925 1.400981 2.521548 3.897060 9 H 3.901011 3.432610 2.177607 1.103256 5.555877 10 C 4.299072 2.798466 2.420030 3.791150 3.411064 11 C 3.814681 2.420048 2.798341 4.275745 2.159374 12 H 4.657247 3.423210 2.163440 2.754030 4.985189 13 H 5.388106 3.887962 3.407104 4.672888 4.308401 14 H 4.694551 3.406053 3.887067 5.363870 2.484110 15 S 2.717764 3.010836 2.656248 1.845265 4.889834 16 O 1.431664 2.396286 2.903364 2.718560 3.798127 17 O 3.651441 4.254271 3.857031 2.647342 6.153650 18 H 1.108823 2.196272 3.445185 3.897888 2.473585 19 H 2.855577 2.859038 2.162396 1.107040 4.952401 6 7 8 9 10 6 H 0.000000 7 C 3.277289 0.000000 8 C 4.203628 2.807687 0.000000 9 H 3.924971 4.600973 2.680543 0.000000 10 C 4.857354 2.424940 1.397180 4.068674 0.000000 11 C 4.489298 1.398418 2.425344 4.850709 1.398829 12 H 4.961030 3.895820 1.088149 2.454974 2.158575 13 H 5.931317 3.410822 2.156733 4.761929 1.089527 14 H 5.390923 2.158003 3.410347 5.921001 2.159294 15 S 3.095778 4.254697 3.761890 2.441761 4.805051 16 O 2.078883 3.498489 4.198305 3.694262 4.899625 17 O 3.675455 5.577542 4.975191 2.975438 6.136412 18 H 1.803485 2.700366 4.618347 4.990440 4.867686 19 H 2.471429 4.188427 3.255049 1.749693 4.466374 11 12 13 14 15 11 C 0.000000 12 H 3.410841 0.000000 13 H 2.159379 2.483521 0.000000 14 H 1.088788 4.307606 2.485272 0.000000 15 S 5.006428 4.111520 5.725177 6.022246 0.000000 16 O 4.618535 4.898208 5.944612 5.528707 1.701732 17 O 6.390119 5.155909 7.036325 7.425146 1.458337 18 H 4.087686 5.570553 5.938306 4.779345 3.582475 19 H 4.839656 3.486880 5.367198 5.913719 2.467855 16 17 18 19 16 O 0.000000 17 O 2.582030 0.000000 18 H 1.993050 4.469540 0.000000 19 H 3.007849 2.820920 3.946162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889617 0.7184838 0.5905657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5728615885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000123 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758181623663E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.58D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 -0.000009444 -0.000185976 -0.000499354 2 6 -0.000038472 -0.000158869 -0.000563992 3 6 -0.000113440 -0.000205761 -0.000798883 4 6 -0.000086509 -0.000476155 -0.001041552 5 1 -0.000004205 0.000000141 0.000013755 6 1 -0.000013363 -0.000016188 -0.000038517 7 6 -0.000182486 -0.000017696 0.000102657 8 6 -0.000457483 0.000002148 -0.000188961 9 1 -0.000021483 -0.000016029 -0.000152119 10 6 -0.000668558 0.000135752 0.000774339 11 6 -0.000541569 0.000196074 0.000855283 12 1 -0.000046420 -0.000000788 -0.000029013 13 1 -0.000062888 0.000034493 0.000127529 14 1 -0.000040997 0.000025168 0.000136460 15 16 0.001891429 0.000247388 0.000113079 16 8 0.000168031 -0.000146213 -0.000449684 17 8 0.000261860 0.000710449 0.001771794 18 1 0.000000711 -0.000015360 -0.000043469 19 1 -0.000034714 -0.000112578 -0.000089353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891429 RMS 0.000473322 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010770643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 8.06283 # 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 0.274479 1.683794 0.546381 2 6 0 -0.873884 0.743424 0.305108 3 6 0 -0.625003 -0.640937 0.422071 4 6 0 0.748825 -1.071920 0.768166 5 1 0 -2.325907 2.260714 -0.205242 6 1 0 0.624752 1.662621 1.596134 7 6 0 -2.131680 1.193337 -0.106424 8 6 0 -1.642379 -1.560451 0.134701 9 1 0 0.897293 -2.164858 0.737538 10 6 0 -2.892842 -1.101716 -0.287188 11 6 0 -3.137338 0.270159 -0.409404 12 1 0 -1.458120 -2.628490 0.231777 13 1 0 -3.679643 -1.816819 -0.525120 14 1 0 -4.111872 0.620788 -0.745220 15 16 0 1.854591 -0.276645 -0.476427 16 8 0 1.360702 1.343513 -0.321617 17 8 0 3.209071 -0.420119 0.045309 18 1 0 0.055693 2.732561 0.260371 19 1 0 1.037544 -0.778608 1.796105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503743 0.000000 3 C 2.495775 1.411410 0.000000 4 C 2.805023 2.478524 1.480855 0.000000 5 H 2.767631 2.161249 3.421429 4.637666 0.000000 6 H 1.106852 2.181188 2.871706 2.859832 3.508427 7 C 2.540926 1.397795 2.431860 3.767440 1.089396 8 C 3.790640 2.434639 1.401121 2.521467 3.896674 9 H 3.903404 3.432517 2.176980 1.103401 5.555497 10 C 4.299514 2.798491 2.420425 3.791622 3.410874 11 C 3.814759 2.420276 2.798798 4.276693 2.159262 12 H 4.657968 3.422940 2.163484 2.753403 4.984812 13 H 5.388645 3.887983 3.407447 4.673200 4.308271 14 H 4.694496 3.406288 3.887515 5.364883 2.484070 15 S 2.717759 3.015943 2.662404 1.845046 4.897785 16 O 1.431466 2.397137 2.904159 2.719621 3.800775 17 O 3.645457 4.253451 3.858864 2.645785 6.155130 18 H 1.108865 2.196083 3.445285 3.900304 2.472136 19 H 2.864874 2.862378 2.161246 1.107271 4.955368 6 7 8 9 10 6 H 0.000000 7 C 3.273660 0.000000 8 C 4.202840 2.807294 0.000000 9 H 3.932056 4.600481 2.679302 0.000000 10 C 4.854063 2.424729 1.397170 4.067611 0.000000 11 C 4.484914 1.398357 2.425300 4.850055 1.398840 12 H 4.961195 3.895436 1.088156 2.453308 2.158424 13 H 5.927398 3.410650 2.156742 4.760650 1.089514 14 H 5.385440 2.158016 3.410346 5.920316 2.159362 15 S 3.093342 4.264752 3.774975 2.440385 4.822310 16 O 2.078755 3.502227 4.202348 3.693944 4.906421 17 O 3.663546 5.581208 4.984468 2.977854 6.148859 18 H 1.803569 2.699695 4.618354 4.992064 4.867788 19 H 2.483946 4.189530 3.248620 1.749835 4.460095 11 12 13 14 15 11 C 0.000000 12 H 3.410726 0.000000 13 H 2.159389 2.483319 0.000000 14 H 1.088775 4.307521 2.485396 0.000000 15 S 5.022235 4.123928 5.744759 6.039563 0.000000 16 O 4.625166 4.901919 5.952663 5.536320 1.700824 17 O 6.400012 5.166657 7.051989 7.436708 1.458564 18 H 4.087478 5.570756 5.938569 4.779058 3.582489 19 H 4.836716 3.478149 5.358902 5.910425 2.466563 16 17 18 19 16 O 0.000000 17 O 2.580988 0.000000 18 H 1.992791 4.464240 0.000000 19 H 3.015389 2.812353 3.956112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980024 0.7161935 0.5885614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4977056601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000404 -0.000206 -0.000121 Rot= 1.000000 -0.000139 -0.000121 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760616918458E-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001462 -0.000171120 -0.000472035 2 6 -0.000043852 -0.000137429 -0.000481828 3 6 -0.000100358 -0.000179032 -0.000730039 4 6 -0.000072265 -0.000438159 -0.000981185 5 1 -0.000005337 0.000000918 0.000021082 6 1 -0.000005461 -0.000015524 -0.000037605 7 6 -0.000174211 -0.000007691 0.000155699 8 6 -0.000404051 0.000007994 -0.000198287 9 1 -0.000019995 -0.000010994 -0.000144072 10 6 -0.000583513 0.000129228 0.000685377 11 6 -0.000486384 0.000185156 0.000806636 12 1 -0.000040810 -0.000000006 -0.000031086 13 1 -0.000054503 0.000030861 0.000111287 14 1 -0.000035543 0.000022945 0.000127540 15 16 0.001790491 0.000231034 0.000114721 16 8 0.000081529 -0.000167386 -0.000543801 17 8 0.000182639 0.000639218 0.001724583 18 1 0.000001140 -0.000013697 -0.000039644 19 1 -0.000030980 -0.000106316 -0.000087343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790491 RMS 0.000446169 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011418310 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 8.33186 # 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 0.274607 1.681524 0.539945 2 6 0 -0.874095 0.741588 0.299004 3 6 0 -0.626048 -0.643099 0.412352 4 6 0 0.747606 -1.077735 0.754775 5 1 0 -2.327006 2.261401 -0.201261 6 1 0 0.624400 1.660106 1.589893 7 6 0 -2.134020 1.193656 -0.103926 8 6 0 -1.647335 -1.560660 0.131985 9 1 0 0.894297 -2.170747 0.714524 10 6 0 -2.900842 -1.099797 -0.278315 11 6 0 -3.143952 0.272522 -0.398497 12 1 0 -1.464022 -2.629091 0.226597 13 1 0 -3.691110 -1.813499 -0.508791 14 1 0 -4.120713 0.624968 -0.725790 15 16 0 1.863319 -0.275442 -0.476103 16 8 0 1.361100 1.341724 -0.327675 17 8 0 3.211589 -0.413767 0.063454 18 1 0 0.055837 2.730365 0.254075 19 1 0 1.033686 -0.794618 1.786552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503678 0.000000 3 C 2.496264 1.411289 0.000000 4 C 2.807737 2.479431 1.480907 0.000000 5 H 2.766593 2.161260 3.421389 4.638650 0.000000 6 H 1.106889 2.180725 2.873148 2.865027 3.504367 7 C 2.540487 1.397902 2.431912 3.768336 1.089402 8 C 3.791049 2.434367 1.401268 2.521275 3.896300 9 H 3.905698 3.432428 2.176342 1.103546 5.555123 10 C 4.299858 2.798518 2.420802 3.791957 3.410700 11 C 3.814775 2.420492 2.799228 4.277552 2.159153 12 H 4.658586 3.422680 2.163532 2.752631 4.984448 13 H 5.389058 3.888004 3.407777 4.673345 4.308150 14 H 4.694384 3.406513 3.887936 5.365799 2.484034 15 S 2.717733 3.021354 2.668609 1.844871 4.906112 16 O 1.431326 2.397704 2.904466 2.720635 3.803145 17 O 3.639113 4.252428 3.860282 2.643858 6.156511 18 H 1.108896 2.195911 3.445328 3.902675 2.470871 19 H 2.874284 2.865722 2.160116 1.107502 4.958317 6 7 8 9 10 6 H 0.000000 7 C 3.270395 0.000000 8 C 4.202335 2.806916 0.000000 9 H 3.938852 4.599975 2.677956 0.000000 10 C 4.851248 2.424532 1.397148 4.066417 0.000000 11 C 4.481022 1.398292 2.425248 4.849312 1.398858 12 H 4.961582 3.895066 1.088164 2.451493 2.158270 13 H 5.924022 3.410488 2.156742 4.759210 1.089501 14 H 5.380520 2.158024 3.410329 5.919531 2.159428 15 S 3.090244 4.274984 3.787644 2.439012 4.839000 16 O 2.078740 3.505403 4.205449 3.693445 4.911987 17 O 3.650276 5.584564 4.992915 2.980052 6.160296 18 H 1.803643 2.699095 4.618290 4.993589 4.867806 19 H 2.496370 4.190645 3.242266 1.749972 4.453911 11 12 13 14 15 11 C 0.000000 12 H 3.410611 0.000000 13 H 2.159405 2.483125 0.000000 14 H 1.088761 4.307430 2.485511 0.000000 15 S 5.037762 4.135777 5.763538 6.056544 0.000000 16 O 4.630734 4.904682 5.959284 5.542789 1.699848 17 O 6.409156 5.176447 7.066396 7.447451 1.458796 18 H 4.087236 5.570862 5.938710 4.778745 3.582601 19 H 4.833827 3.469481 5.350740 5.907192 2.465247 16 17 18 19 16 O 0.000000 17 O 2.580512 0.000000 18 H 1.992603 4.458775 0.000000 19 H 3.023427 2.803100 3.966129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3066986 0.7140315 0.5866811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4293952705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762903400044E-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013302 -0.000158381 -0.000448866 2 6 -0.000045348 -0.000119758 -0.000411504 3 6 -0.000087998 -0.000156662 -0.000668414 4 6 -0.000060677 -0.000405958 -0.000919621 5 1 -0.000005746 0.000001446 0.000027232 6 1 0.000001094 -0.000014645 -0.000037123 7 6 -0.000162735 0.000001085 0.000199856 8 6 -0.000357315 0.000012292 -0.000209152 9 1 -0.000018756 -0.000007033 -0.000135664 10 6 -0.000509457 0.000124320 0.000604658 11 6 -0.000436677 0.000176029 0.000763341 12 1 -0.000036039 0.000000717 -0.000033298 13 1 -0.000047486 0.000027676 0.000096722 14 1 -0.000030569 0.000021020 0.000119887 15 16 0.001684835 0.000201998 0.000121774 16 8 0.000014703 -0.000188493 -0.000615871 17 8 0.000111060 0.000597033 0.001667364 18 1 0.000001770 -0.000012435 -0.000036678 19 1 -0.000027961 -0.000100248 -0.000084645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684835 RMS 0.000421321 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012096654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 8.60089 # 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 0.274929 1.679291 0.533437 2 6 0 -0.874324 0.739878 0.293484 3 6 0 -0.627018 -0.645134 0.402886 4 6 0 0.746460 -1.083462 0.741468 5 1 0 -2.328281 2.262198 -0.196073 6 1 0 0.625075 1.657597 1.583285 7 6 0 -2.136370 1.194078 -0.100699 8 6 0 -1.651949 -1.560797 0.128936 9 1 0 0.891338 -2.176459 0.691527 10 6 0 -2.908307 -1.097843 -0.270023 11 6 0 -3.150248 0.274939 -0.387519 12 1 0 -1.469465 -2.629623 0.220732 13 1 0 -3.701736 -1.810174 -0.493719 14 1 0 -4.129143 0.629172 -0.706358 15 16 0 1.871974 -0.274349 -0.475733 16 8 0 1.360853 1.339620 -0.334795 17 8 0 3.213582 -0.407389 0.082085 18 1 0 0.056129 2.728223 0.247840 19 1 0 1.030063 -0.810619 1.776938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503615 0.000000 3 C 2.496699 1.411165 0.000000 4 C 2.810413 2.480363 1.480950 0.000000 5 H 2.765622 2.161276 3.421348 4.639661 0.000000 6 H 1.106912 2.180365 2.874656 2.869982 3.500566 7 C 2.540064 1.398012 2.431962 3.769236 1.089406 8 C 3.791392 2.434108 1.401418 2.520994 3.895940 9 H 3.907911 3.432350 2.175702 1.103688 5.554769 10 C 4.300118 2.798544 2.421163 3.792182 3.410539 11 C 3.814735 2.420695 2.799636 4.278341 2.159046 12 H 4.659124 3.422429 2.163583 2.751745 4.984095 13 H 5.389367 3.888021 3.408094 4.673355 4.308037 14 H 4.694219 3.406726 3.888336 5.366639 2.484003 15 S 2.717662 3.026963 2.674774 1.844729 4.914715 16 O 1.431235 2.398007 2.904317 2.721607 3.805273 17 O 3.632304 4.251104 3.861301 2.641695 6.157622 18 H 1.108917 2.195756 3.445326 3.905019 2.469746 19 H 2.883779 2.869036 2.159010 1.107733 4.961195 6 7 8 9 10 6 H 0.000000 7 C 3.267450 0.000000 8 C 4.202146 2.806552 0.000000 9 H 3.945392 4.599474 2.676539 0.000000 10 C 4.848916 2.424347 1.397115 4.065132 0.000000 11 C 4.477597 1.398224 2.425191 4.848517 1.398882 12 H 4.962248 3.894711 1.088171 2.449570 2.158115 13 H 5.921205 3.410332 2.156737 4.757657 1.089488 14 H 5.376124 2.158028 3.410303 5.918689 2.159492 15 S 3.086540 4.285295 3.799817 2.437656 4.855054 16 O 2.078824 3.508069 4.207665 3.692776 4.916416 17 O 3.635676 5.587494 5.000594 2.982255 6.170757 18 H 1.803705 2.698543 4.618156 4.995032 4.867735 19 H 2.508707 4.191734 3.236027 1.750109 4.447843 11 12 13 14 15 11 C 0.000000 12 H 3.410496 0.000000 13 H 2.159424 2.482936 0.000000 14 H 1.088749 4.307334 2.485618 0.000000 15 S 5.052941 4.146998 5.781464 6.073133 0.000000 16 O 4.635338 4.906546 5.964584 5.548229 1.698824 17 O 6.417510 5.185410 7.079617 7.457326 1.459031 18 H 4.086947 5.570879 5.938729 4.778390 3.582777 19 H 4.830974 3.460952 5.342744 5.903996 2.463926 16 17 18 19 16 O 0.000000 17 O 2.580394 0.000000 18 H 1.992483 4.452982 0.000000 19 H 3.031892 2.793363 3.976191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150564 0.7120017 0.5849293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3682188292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000340 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000120 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765056890970E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024890 -0.000147483 -0.000428549 2 6 -0.000044404 -0.000105162 -0.000351319 3 6 -0.000076685 -0.000137840 -0.000613145 4 6 -0.000051052 -0.000378183 -0.000859222 5 1 -0.000005648 0.000001727 0.000032272 6 1 0.000006426 -0.000013672 -0.000036926 7 6 -0.000149521 0.000008501 0.000235657 8 6 -0.000316862 0.000015520 -0.000219458 9 1 -0.000017681 -0.000003904 -0.000127294 10 6 -0.000445338 0.000120520 0.000532288 11 6 -0.000392002 0.000167945 0.000723805 12 1 -0.000032024 0.000001428 -0.000035335 13 1 -0.000041596 0.000024925 0.000083816 14 1 -0.000026058 0.000019306 0.000113106 15 16 0.001579878 0.000167840 0.000131792 16 8 -0.000036869 -0.000208394 -0.000668738 17 8 0.000047551 0.000572845 0.001603130 18 1 0.000002482 -0.000011473 -0.000034330 19 1 -0.000025486 -0.000094446 -0.000081550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603130 RMS 0.000398509 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012788422 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 8.86994 # 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 0.275449 1.677092 0.526852 2 6 0 -0.874544 0.738275 0.288507 3 6 0 -0.627913 -0.647060 0.393675 4 6 0 0.745377 -1.089118 0.728311 5 1 0 -2.329660 2.263099 -0.189763 6 1 0 0.626696 1.655130 1.576335 7 6 0 -2.138690 1.194595 -0.096795 8 6 0 -1.656244 -1.560868 0.125553 9 1 0 0.888406 -2.182011 0.668663 10 6 0 -2.915268 -1.095850 -0.262305 11 6 0 -3.156227 0.277412 -0.376482 12 1 0 -1.474492 -2.630093 0.214187 13 1 0 -3.711583 -1.806837 -0.479877 14 1 0 -4.137165 0.633409 -0.686923 15 16 0 1.880508 -0.273403 -0.475299 16 8 0 1.360050 1.337192 -0.342860 17 8 0 3.215055 -0.400856 0.101071 18 1 0 0.056581 2.726120 0.241614 19 1 0 1.026634 -0.826576 1.767324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503551 0.000000 3 C 2.497094 1.411042 0.000000 4 C 2.813065 2.481317 1.480987 0.000000 5 H 2.764694 2.161294 3.421311 4.640697 0.000000 6 H 1.106921 2.180102 2.876249 2.874739 3.496965 7 C 2.539646 1.398124 2.432015 3.770144 1.089410 8 C 3.791683 2.433859 1.401570 2.520645 3.895592 9 H 3.910051 3.432285 2.175067 1.103826 5.554444 10 C 4.300308 2.798566 2.421511 3.792320 3.410387 11 C 3.814645 2.420886 2.800029 4.279076 2.158942 12 H 4.659602 3.422187 2.163638 2.750771 4.983755 13 H 5.389591 3.888034 3.408401 4.673257 4.307930 14 H 4.694005 3.406929 3.888720 5.367421 2.483975 15 S 2.717527 3.032689 2.680842 1.844611 4.923503 16 O 1.431185 2.398069 2.903745 2.722537 3.807191 17 O 3.624975 4.249420 3.861948 2.639403 6.158336 18 H 1.108929 2.195613 3.445286 3.907346 2.468728 19 H 2.893337 2.872304 2.157930 1.107962 4.963968 6 7 8 9 10 6 H 0.000000 7 C 3.264784 0.000000 8 C 4.202288 2.806202 0.000000 9 H 3.951710 4.598989 2.675076 0.000000 10 C 4.847061 2.424171 1.397075 4.063790 0.000000 11 C 4.474607 1.398153 2.425132 4.847695 1.398910 12 H 4.963221 3.894368 1.088178 2.447572 2.157958 13 H 5.918943 3.410182 2.156726 4.756027 1.089475 14 H 5.372208 2.158028 3.410270 5.917818 2.159554 15 S 3.082286 4.295606 3.811457 2.436329 4.870447 16 O 2.078991 3.510280 4.209060 3.691939 4.919810 17 O 3.619819 5.589920 5.007573 2.984623 6.180285 18 H 1.803755 2.698018 4.617955 4.996404 4.867574 19 H 2.520970 4.192772 3.229927 1.750248 4.441902 11 12 13 14 15 11 C 0.000000 12 H 3.410383 0.000000 13 H 2.159446 2.482751 0.000000 14 H 1.088736 4.307235 2.485718 0.000000 15 S 5.067728 4.157571 5.798527 6.089293 0.000000 16 O 4.639076 4.907573 5.968681 5.552753 1.697773 17 O 6.425056 5.193664 7.091728 7.466310 1.459268 18 H 4.086606 5.570812 5.938628 4.777984 3.582989 19 H 4.828149 3.452613 5.334934 5.900822 2.462612 16 17 18 19 16 O 0.000000 17 O 2.580490 0.000000 18 H 1.992426 4.446762 0.000000 19 H 3.040712 2.783312 3.986281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3230820 0.7101029 0.5833062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3141469171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767090425805E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035504 -0.000138047 -0.000410267 2 6 -0.000041879 -0.000093039 -0.000300005 3 6 -0.000066506 -0.000121956 -0.000563591 4 6 -0.000042955 -0.000353885 -0.000801473 5 1 -0.000005204 0.000001780 0.000036256 6 1 0.000010656 -0.000012657 -0.000036895 7 6 -0.000135485 0.000014472 0.000263686 8 6 -0.000282006 0.000017954 -0.000227909 9 1 -0.000016711 -0.000001394 -0.000119224 10 6 -0.000390027 0.000117398 0.000468165 11 6 -0.000351859 0.000160319 0.000687027 12 1 -0.000028667 0.000002143 -0.000037003 13 1 -0.000036629 0.000022575 0.000072507 14 1 -0.000021982 0.000017735 0.000106947 15 16 0.001478242 0.000133452 0.000142785 16 8 -0.000076035 -0.000226054 -0.000704704 17 8 -0.000008220 0.000558918 0.001534433 18 1 0.000003192 -0.000010736 -0.000032444 19 1 -0.000023429 -0.000088978 -0.000078290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534433 RMS 0.000377446 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013487929 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 9.13900 # 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 0.276164 1.674922 0.520190 2 6 0 -0.874734 0.736763 0.284027 3 6 0 -0.628733 -0.648894 0.384710 4 6 0 0.744351 -1.094716 0.715341 5 1 0 -2.331086 2.264092 -0.182429 6 1 0 0.629168 1.652734 1.569076 7 6 0 -2.140948 1.195196 -0.092277 8 6 0 -1.660245 -1.560879 0.121852 9 1 0 0.885494 -2.187416 0.646000 10 6 0 -2.921762 -1.093819 -0.255138 11 6 0 -3.161894 0.279938 -0.365404 12 1 0 -1.479151 -2.630505 0.206997 13 1 0 -3.720720 -1.803485 -0.467203 14 1 0 -4.144789 0.637682 -0.667492 15 16 0 1.888891 -0.272620 -0.474791 16 8 0 1.358777 1.334444 -0.351744 17 8 0 3.216017 -0.394091 0.120305 18 1 0 0.057198 2.724042 0.235352 19 1 0 1.023366 -0.842468 1.757745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503489 0.000000 3 C 2.497461 1.410922 0.000000 4 C 2.815702 2.482294 1.481024 0.000000 5 H 2.763792 2.161313 3.421278 4.641756 0.000000 6 H 1.106918 2.179925 2.877939 2.879343 3.493513 7 C 2.539228 1.398236 2.432073 3.771060 1.089412 8 C 3.791933 2.433616 1.401723 2.520242 3.895256 9 H 3.912130 3.432237 2.174443 1.103958 5.554152 10 C 4.300441 2.798581 2.421848 3.792389 3.410243 11 C 3.814511 2.421064 2.800412 4.279770 2.158840 12 H 4.660034 3.421951 2.163695 2.749731 4.983426 13 H 5.389744 3.888039 3.408698 4.673074 4.307826 14 H 4.693748 3.407120 3.889095 5.368158 2.483951 15 S 2.717313 3.038466 2.686773 1.844513 4.932401 16 O 1.431169 2.397915 2.902790 2.723419 3.808937 17 O 3.617106 4.247337 3.862244 2.637058 6.158566 18 H 1.108933 2.195482 3.445215 3.909665 2.467791 19 H 2.902947 2.875517 2.156878 1.108190 4.966622 6 7 8 9 10 6 H 0.000000 7 C 3.262357 0.000000 8 C 4.202758 2.805864 0.000000 9 H 3.957844 4.598529 2.673587 0.000000 10 C 4.845660 2.424002 1.397029 4.062414 0.000000 11 C 4.472016 1.398079 2.425072 4.846867 1.398940 12 H 4.964515 3.894038 1.088185 2.445526 2.157800 13 H 5.917213 3.410035 2.156710 4.754349 1.089463 14 H 5.368727 2.158025 3.410233 5.916941 2.159613 15 S 3.077545 4.305856 3.822559 2.435040 4.885181 16 O 2.079228 3.512092 4.209713 3.690933 4.922277 17 O 3.602808 5.591788 5.013913 2.987257 6.188934 18 H 1.803793 2.697509 4.617688 4.997712 4.867325 19 H 2.533184 4.193749 3.223977 1.750392 4.436092 11 12 13 14 15 11 C 0.000000 12 H 3.410271 0.000000 13 H 2.159468 2.482567 0.000000 14 H 1.088724 4.307134 2.485810 0.000000 15 S 5.082097 4.167513 5.814751 6.105004 0.000000 16 O 4.642051 4.907836 5.971702 5.556475 1.696707 17 O 6.431794 5.201313 7.102807 7.474399 1.459506 18 H 4.086209 5.570669 5.938413 4.777522 3.583208 19 H 4.825345 3.444486 5.327316 5.897664 2.461316 16 17 18 19 16 O 0.000000 17 O 2.580698 0.000000 18 H 1.992429 4.440059 0.000000 19 H 3.049818 2.773080 3.996393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3307812 0.7083309 0.5818085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2669345647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769014557748E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044741 -0.000129701 -0.000393490 2 6 -0.000038344 -0.000082933 -0.000256577 3 6 -0.000057457 -0.000108512 -0.000519114 4 6 -0.000036039 -0.000332367 -0.000747261 5 1 -0.000004526 0.000001632 0.000039247 6 1 0.000013891 -0.000011623 -0.000036926 7 6 -0.000121235 0.000018970 0.000284518 8 6 -0.000252058 0.000019782 -0.000233837 9 1 -0.000015815 0.000000675 -0.000111605 10 6 -0.000342394 0.000114568 0.000411998 11 6 -0.000315757 0.000152812 0.000652372 12 1 -0.000025860 0.000002856 -0.000038203 13 1 -0.000032406 0.000020581 0.000062710 14 1 -0.000018302 0.000016261 0.000101251 15 16 0.001381492 0.000101699 0.000153691 16 8 -0.000104784 -0.000240732 -0.000725744 17 8 -0.000057296 0.000550067 0.001462930 18 1 0.000003845 -0.000010161 -0.000030917 19 1 -0.000021697 -0.000083875 -0.000075044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462930 RMS 0.000357835 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014209136 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 9.40807 # 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 0.277063 1.672779 0.513451 2 6 0 -0.874878 0.735327 0.279989 3 6 0 -0.629478 -0.650651 0.375979 4 6 0 0.743377 -1.100270 0.702570 5 1 0 -2.332510 2.265163 -0.174184 6 1 0 0.632386 1.650438 1.561538 7 6 0 -2.143120 1.195868 -0.087212 8 6 0 -1.663983 -1.560835 0.117860 9 1 0 0.882601 -2.192686 0.623562 10 6 0 -2.927829 -1.091753 -0.248483 11 6 0 -3.167257 0.282510 -0.354297 12 1 0 -1.483491 -2.630865 0.199219 13 1 0 -3.729218 -1.800118 -0.455608 14 1 0 -4.152024 0.641986 -0.648075 15 16 0 1.897104 -0.271997 -0.474203 16 8 0 1.357116 1.331392 -0.361321 17 8 0 3.216476 -0.387054 0.139698 18 1 0 0.057975 2.721980 0.229016 19 1 0 1.020232 -0.858295 1.748220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503426 0.000000 3 C 2.497808 1.410805 0.000000 4 C 2.818335 2.483292 1.481063 0.000000 5 H 2.762902 2.161333 3.421252 4.642834 0.000000 6 H 1.106906 2.179826 2.879733 2.883840 3.490161 7 C 2.538805 1.398347 2.432137 3.771985 1.089414 8 C 3.792151 2.433378 1.401877 2.519798 3.894930 9 H 3.914157 3.432205 2.173833 1.104083 5.553895 10 C 4.300525 2.798590 2.422177 3.792403 3.410104 11 C 3.814338 2.421232 2.800788 4.280432 2.158740 12 H 4.660434 3.421722 2.163753 2.748641 4.983106 13 H 5.389840 3.888038 3.408988 4.672822 4.307726 14 H 4.693452 3.407301 3.889464 5.368859 2.483930 15 S 2.717011 3.044239 2.692547 1.844429 4.941338 16 O 1.431183 2.397576 2.901494 2.724247 3.810549 17 O 3.608705 4.244832 3.862212 2.634715 6.158248 18 H 1.108930 2.195360 3.445118 3.911985 2.466915 19 H 2.912609 2.878676 2.155854 1.108415 4.969155 6 7 8 9 10 6 H 0.000000 7 C 3.260130 0.000000 8 C 4.203545 2.805537 0.000000 9 H 3.963838 4.598096 2.672088 0.000000 10 C 4.844679 2.423837 1.396980 4.061021 0.000000 11 C 4.469781 1.398004 2.425013 4.846045 1.398971 12 H 4.966126 3.893718 1.088191 2.443452 2.157641 13 H 5.915979 3.409890 2.156692 4.752640 1.089452 14 H 5.365626 2.158019 3.410195 5.916069 2.159671 15 S 3.072378 4.315994 3.833142 2.433793 4.899278 16 O 2.079522 3.513567 4.209707 3.689755 4.923933 17 O 3.584763 5.593068 5.019673 2.990219 6.196755 18 H 1.803820 2.697006 4.617359 4.998962 4.866990 19 H 2.545391 4.194663 3.218174 1.750542 4.430408 11 12 13 14 15 11 C 0.000000 12 H 3.410161 0.000000 13 H 2.159491 2.482383 0.000000 14 H 1.088712 4.307032 2.485896 0.000000 15 S 5.096039 4.176862 5.830180 6.120257 0.000000 16 O 4.644368 4.907417 5.973779 5.559508 1.695638 17 O 6.437732 5.208448 7.112932 7.481598 1.459745 18 H 4.085755 5.570454 5.938090 4.777003 3.583408 19 H 4.822559 3.436574 5.319884 5.894515 2.460043 16 17 18 19 16 O 0.000000 17 O 2.580949 0.000000 18 H 1.992485 4.432855 0.000000 19 H 3.059148 2.762770 4.006531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381601 0.7066796 0.5804310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2261978992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000256 -0.000178 -0.000174 Rot= 1.000000 -0.000195 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770837549114E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052385 -0.000122119 -0.000377837 2 6 -0.000034213 -0.000074527 -0.000220151 3 6 -0.000049478 -0.000097064 -0.000479140 4 6 -0.000030043 -0.000313091 -0.000696940 5 1 -0.000003701 0.000001316 0.000041328 6 1 0.000016235 -0.000010577 -0.000036916 7 6 -0.000107199 0.000022043 0.000298705 8 6 -0.000226386 0.000021145 -0.000236965 9 1 -0.000014973 0.000002452 -0.000104504 10 6 -0.000301352 0.000111715 0.000363313 11 6 -0.000283218 0.000145260 0.000619415 12 1 -0.000023510 0.000003550 -0.000038900 13 1 -0.000028783 0.000018895 0.000054319 14 1 -0.000014984 0.000014858 0.000095917 15 16 0.001289902 0.000074035 0.000163736 16 8 -0.000124639 -0.000251925 -0.000733647 17 8 -0.000100228 0.000542866 0.001389878 18 1 0.000004405 -0.000009692 -0.000029674 19 1 -0.000020221 -0.000079140 -0.000071938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389878 RMS 0.000339355 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014958866 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 9.67714 # 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 0.278132 1.670664 0.506632 2 6 0 -0.874965 0.733950 0.276337 3 6 0 -0.630154 -0.652345 0.367463 4 6 0 0.742449 -1.105790 0.689995 5 1 0 -2.333892 2.266294 -0.165140 6 1 0 0.636242 1.648265 1.553748 7 6 0 -2.145188 1.196597 -0.081671 8 6 0 -1.667487 -1.560743 0.113611 9 1 0 0.879723 -2.197834 0.601342 10 6 0 -2.933512 -1.089655 -0.242288 11 6 0 -3.172331 0.285117 -0.343171 12 1 0 -1.487562 -2.631175 0.190922 13 1 0 -3.737150 -1.796735 -0.444982 14 1 0 -4.158888 0.646311 -0.628676 15 16 0 1.905140 -0.271526 -0.473534 16 8 0 1.355145 1.328059 -0.371469 17 8 0 3.216445 -0.379730 0.159179 18 1 0 0.058902 2.719927 0.222567 19 1 0 1.017211 -0.874068 1.738751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503364 0.000000 3 C 2.498144 1.410692 0.000000 4 C 2.820977 2.484309 1.481107 0.000000 5 H 2.762014 2.161352 3.421234 4.643930 0.000000 6 H 1.106886 2.179793 2.881637 2.888281 3.486866 7 C 2.538371 1.398456 2.432208 3.772918 1.089416 8 C 3.792347 2.433144 1.402030 2.519323 3.894613 9 H 3.916141 3.432189 2.173238 1.104202 5.553670 10 C 4.300570 2.798593 2.422498 3.792374 3.409969 11 C 3.814132 2.421390 2.801160 4.281070 2.158642 12 H 4.660813 3.421497 2.163813 2.747512 4.982796 13 H 5.389891 3.888030 3.409271 4.672514 4.307627 14 H 4.693120 3.407474 3.889829 5.369531 2.483912 15 S 2.716613 3.049963 2.698150 1.844355 4.950256 16 O 1.431222 2.397084 2.899902 2.725019 3.812066 17 O 3.599795 4.241892 3.861868 2.632411 6.157343 18 H 1.108921 2.195245 3.444997 3.914312 2.466082 19 H 2.922331 2.881790 2.154855 1.108638 4.971576 6 7 8 9 10 6 H 0.000000 7 C 3.258060 0.000000 8 C 4.204628 2.805220 0.000000 9 H 3.969740 4.597691 2.670589 0.000000 10 C 4.844078 2.423675 1.396928 4.059622 0.000000 11 C 4.467852 1.397927 2.424955 4.845234 1.399003 12 H 4.968042 3.893407 1.088198 2.441366 2.157481 13 H 5.915193 3.409747 2.156670 4.750915 1.089441 14 H 5.362850 2.158012 3.410156 5.915210 2.159727 15 S 3.066851 4.325980 3.843238 2.432591 4.912775 16 O 2.079859 3.514769 4.209131 3.688402 4.924897 17 O 3.565815 5.593740 5.024904 2.993540 6.203800 18 H 1.803836 2.696499 4.616971 5.000159 4.866574 19 H 2.557641 4.195517 3.212507 1.750702 4.424839 11 12 13 14 15 11 C 0.000000 12 H 3.410053 0.000000 13 H 2.159513 2.482199 0.000000 14 H 1.088701 4.306929 2.485977 0.000000 15 S 5.109555 4.185674 5.844871 6.135058 0.000000 16 O 4.646134 4.906404 5.975050 5.561969 1.694576 17 O 6.442890 5.215141 7.122177 7.487925 1.459985 18 H 4.085244 5.570174 5.937665 4.776426 3.583566 19 H 4.819790 3.428861 5.312622 5.891372 2.458797 16 17 18 19 16 O 0.000000 17 O 2.581195 0.000000 18 H 1.992591 4.425152 0.000000 19 H 3.068647 2.752462 4.016712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452252 0.7051417 0.5791665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1914564343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000233 -0.000172 -0.000182 Rot= 1.000000 -0.000202 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772565590106E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058326 -0.000115050 -0.000362976 2 6 -0.000029833 -0.000067452 -0.000189936 3 6 -0.000042496 -0.000087326 -0.000443144 4 6 -0.000024797 -0.000295615 -0.000650496 5 1 -0.000002793 0.000000874 0.000042572 6 1 0.000017791 -0.000009522 -0.000036785 7 6 -0.000093580 0.000023794 0.000306901 8 6 -0.000204325 0.000022137 -0.000237257 9 1 -0.000014173 0.000004061 -0.000097930 10 6 -0.000265961 0.000108691 0.000321503 11 6 -0.000253867 0.000137522 0.000587808 12 1 -0.000021540 0.000004209 -0.000039096 13 1 -0.000025641 0.000017462 0.000047208 14 1 -0.000011975 0.000013503 0.000090870 15 16 0.001203560 0.000051010 0.000172644 16 8 -0.000136851 -0.000259420 -0.000730124 17 8 -0.000137732 0.000535175 0.001315950 18 1 0.000004846 -0.000009291 -0.000028652 19 1 -0.000018958 -0.000074761 -0.000069060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315950 RMS 0.000321719 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015764651 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 9.94623 # 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 0.279354 1.668578 0.499730 2 6 0 -0.874985 0.732622 0.273011 3 6 0 -0.630762 -0.653986 0.359138 4 6 0 0.741565 -1.111291 0.677596 5 1 0 -2.335201 2.267467 -0.155412 6 1 0 0.640625 1.646237 1.545735 7 6 0 -2.147139 1.197368 -0.075724 8 6 0 -1.670788 -1.560609 0.109142 9 1 0 0.876862 -2.202871 0.579308 10 6 0 -2.938853 -1.087531 -0.236496 11 6 0 -3.177130 0.287750 -0.332033 12 1 0 -1.491408 -2.631439 0.182179 13 1 0 -3.744589 -1.793340 -0.435202 14 1 0 -4.165399 0.650647 -0.609296 15 16 0 1.912998 -0.271190 -0.472785 16 8 0 1.352940 1.324473 -0.382070 17 8 0 3.215935 -0.372122 0.178695 18 1 0 0.059962 2.717876 0.215971 19 1 0 1.014282 -0.889813 1.729328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503302 0.000000 3 C 2.498476 1.410583 0.000000 4 C 2.823641 2.485345 1.481156 0.000000 5 H 2.761119 2.161371 3.421222 4.645040 0.000000 6 H 1.106861 2.179815 2.883655 2.892718 3.483586 7 C 2.537923 1.398563 2.432286 3.773858 1.089417 8 C 3.792527 2.432912 1.402183 2.518823 3.894303 9 H 3.918095 3.432186 2.172659 1.104315 5.553474 10 C 4.300584 2.798589 2.422814 3.792309 3.409836 11 C 3.813895 2.421541 2.801531 4.281686 2.158545 12 H 4.661179 3.421276 2.163873 2.746353 4.982492 13 H 5.389907 3.888016 3.409549 4.672161 4.307529 14 H 4.692755 3.407640 3.890192 5.370178 2.483896 15 S 2.716115 3.055601 2.703580 1.844289 4.959103 16 O 1.431282 2.396470 2.898062 2.725733 3.813528 17 O 3.590408 4.238512 3.861229 2.630168 6.155824 18 H 1.108908 2.195134 3.444858 3.916657 2.465279 19 H 2.932132 2.884872 2.153881 1.108859 4.973901 6 7 8 9 10 6 H 0.000000 7 C 3.256108 0.000000 8 C 4.205983 2.804910 0.000000 9 H 3.975603 4.597311 2.669096 0.000000 10 C 4.843810 2.423514 1.396875 4.058226 0.000000 11 C 4.466179 1.397849 2.424899 4.844438 1.399035 12 H 4.970248 3.893103 1.088204 2.439280 2.157322 13 H 5.914804 3.409604 2.156647 4.749185 1.089431 14 H 5.360338 2.158003 3.410116 5.914367 2.159782 15 S 3.061026 4.335785 3.852890 2.431433 4.925719 16 O 2.080229 3.515758 4.208078 3.686876 4.925286 17 O 3.546095 5.593799 5.029652 2.997232 6.210122 18 H 1.803843 2.695984 4.616529 5.001308 4.866081 19 H 2.569995 4.196322 3.206956 1.750871 4.419370 11 12 13 14 15 11 C 0.000000 12 H 3.409946 0.000000 13 H 2.159534 2.482014 0.000000 14 H 1.088690 4.306826 2.486054 0.000000 15 S 5.122658 4.194012 5.858894 6.149417 0.000000 16 O 4.647455 4.904889 5.975649 5.563968 1.693527 17 O 6.447291 5.221457 7.130612 7.493402 1.460225 18 H 4.084677 5.569835 5.937146 4.775791 3.583663 19 H 4.817032 3.421318 5.305507 5.888232 2.457577 16 17 18 19 16 O 0.000000 17 O 2.581403 0.000000 18 H 1.992741 4.416972 0.000000 19 H 3.078271 2.742215 4.026958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3519837 0.7037090 0.5780070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1621748785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774203088229E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062554 -0.000108311 -0.000348615 2 6 -0.000025449 -0.000061472 -0.000165155 3 6 -0.000036400 -0.000078971 -0.000410604 4 6 -0.000020163 -0.000279559 -0.000607680 5 1 -0.000001846 0.000000340 0.000043062 6 1 0.000018662 -0.000008463 -0.000036469 7 6 -0.000080576 0.000024363 0.000309730 8 6 -0.000185368 0.000022827 -0.000234860 9 1 -0.000013408 0.000005597 -0.000091847 10 6 -0.000235321 0.000105336 0.000285892 11 6 -0.000227324 0.000129606 0.000557268 12 1 -0.000019879 0.000004819 -0.000038819 13 1 -0.000022888 0.000016228 0.000041237 14 1 -0.000009231 0.000012183 0.000086051 15 16 0.001122220 0.000032630 0.000180324 16 8 -0.000142551 -0.000263196 -0.000716824 17 8 -0.000170316 0.000525674 0.001241560 18 1 0.000005159 -0.000008926 -0.000027790 19 1 -0.000017876 -0.000070706 -0.000066462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241560 RMS 0.000304679 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016652113 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 10.21532 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280709 1.666523 0.492741 2 6 0 -0.874931 0.731328 0.269951 3 6 0 -0.631308 -0.655586 0.350976 4 6 0 0.740719 -1.116784 0.665345 5 1 0 -2.336411 2.268665 -0.145111 6 1 0 0.645430 1.644374 1.537521 7 6 0 -2.148962 1.198166 -0.069436 8 6 0 -1.673915 -1.560438 0.104490 9 1 0 0.874014 -2.207807 0.557410 10 6 0 -2.943895 -1.085386 -0.231045 11 6 0 -3.181673 0.290398 -0.320882 12 1 0 -1.495074 -2.631659 0.173064 13 1 0 -3.751602 -1.789933 -0.426141 14 1 0 -4.171578 0.654984 -0.589928 15 16 0 1.920683 -0.270968 -0.471956 16 8 0 1.350570 1.320664 -0.393015 17 8 0 3.214958 -0.364244 0.198205 18 1 0 0.061140 2.715823 0.209195 19 1 0 1.011426 -0.905560 1.719933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503239 0.000000 3 C 2.498812 1.410478 0.000000 4 C 2.826340 2.486399 1.481212 0.000000 5 H 2.760207 2.161389 3.421216 4.646163 0.000000 6 H 1.106833 2.179882 2.885787 2.897200 3.480282 7 C 2.537460 1.398669 2.432369 3.774805 1.089418 8 C 3.792699 2.432682 1.402335 2.518302 3.893999 9 H 3.920028 3.432194 2.172095 1.104422 5.553302 10 C 4.300574 2.798581 2.423125 3.792213 3.409703 11 C 3.813632 2.421686 2.801900 4.282285 2.158450 12 H 4.661540 3.421058 2.163933 2.745169 4.982194 13 H 5.389894 3.887999 3.409823 4.671768 4.307431 14 H 4.692360 3.407800 3.890554 5.370804 2.483881 15 S 2.715516 3.061124 2.708838 1.844227 4.967837 16 O 1.431358 2.395767 2.896020 2.726390 3.814970 17 O 3.580584 4.234692 3.860308 2.628002 6.153679 18 H 1.108891 2.195026 3.444704 3.919028 2.464494 19 H 2.942033 2.887939 2.152929 1.109078 4.976154 6 7 8 9 10 6 H 0.000000 7 C 3.254235 0.000000 8 C 4.207584 2.804606 0.000000 9 H 3.981478 4.596952 2.667615 0.000000 10 C 4.843828 2.423354 1.396820 4.056837 0.000000 11 C 4.464710 1.397770 2.424844 4.843658 1.399067 12 H 4.972721 3.892805 1.088210 2.437201 2.157162 13 H 5.914755 3.409461 2.156622 4.747454 1.089422 14 H 5.358032 2.157993 3.410078 5.913540 2.159836 15 S 3.054964 4.345387 3.862144 2.430319 4.938160 16 O 2.080621 3.516595 4.206634 3.685176 4.925215 17 O 3.525732 5.593245 5.033959 3.001294 6.215768 18 H 1.803843 2.695453 4.616035 5.002414 4.865514 19 H 2.582516 4.197089 3.201496 1.751053 4.413980 11 12 13 14 15 11 C 0.000000 12 H 3.409841 0.000000 13 H 2.159554 2.481828 0.000000 14 H 1.088679 4.306722 2.486127 0.000000 15 S 5.135366 4.201940 5.872322 6.163355 0.000000 16 O 4.648428 4.902957 5.975707 5.565611 1.692499 17 O 6.450961 5.227446 7.138302 7.498059 1.460467 18 H 4.084055 5.569440 5.936538 4.775097 3.583683 19 H 4.814283 3.413907 5.298508 5.885090 2.456385 16 17 18 19 16 O 0.000000 17 O 2.581550 0.000000 18 H 1.992927 4.408345 0.000000 19 H 3.087984 2.732074 4.037300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584431 0.7023733 0.5769440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1377942037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775753002800E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065131 -0.000101768 -0.000334488 2 6 -0.000021273 -0.000056340 -0.000145047 3 6 -0.000031102 -0.000071760 -0.000381014 4 6 -0.000016025 -0.000264595 -0.000568118 5 1 -0.000000897 -0.000000248 0.000042882 6 1 0.000018950 -0.000007407 -0.000035926 7 6 -0.000068264 0.000023915 0.000307834 8 6 -0.000169005 0.000023264 -0.000229988 9 1 -0.000012672 0.000007136 -0.000086200 10 6 -0.000208663 0.000101596 0.000255734 11 6 -0.000203269 0.000121502 0.000527542 12 1 -0.000018470 0.000005368 -0.000038108 13 1 -0.000020448 0.000015143 0.000036265 14 1 -0.000006711 0.000010889 0.000081414 15 16 0.001045493 0.000018586 0.000186783 16 8 -0.000142788 -0.000263385 -0.000695325 17 8 -0.000198383 0.000513611 0.001166965 18 1 0.000005341 -0.000008578 -0.000027035 19 1 -0.000016945 -0.000066930 -0.000064170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166965 RMS 0.000288038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017647930 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 10.48441 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282178 1.664499 0.485658 2 6 0 -0.874799 0.730059 0.267100 3 6 0 -0.631796 -0.657154 0.342949 4 6 0 0.739908 -1.122282 0.653208 5 1 0 -2.337502 2.269872 -0.134339 6 1 0 0.650556 1.642692 1.529130 7 6 0 -2.150652 1.198978 -0.062871 8 6 0 -1.676897 -1.560235 0.099689 9 1 0 0.871180 -2.212650 0.535586 10 6 0 -2.948677 -1.083225 -0.225873 11 6 0 -3.185978 0.293050 -0.309719 12 1 0 -1.498597 -2.631837 0.163648 13 1 0 -3.758253 -1.786518 -0.417669 14 1 0 -4.177447 0.659311 -0.570562 15 16 0 1.928202 -0.270840 -0.471048 16 8 0 1.348100 1.316665 -0.404209 17 8 0 3.213524 -0.356119 0.217682 18 1 0 0.062414 2.713764 0.202210 19 1 0 1.008627 -0.921348 1.710540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503177 0.000000 3 C 2.499157 1.410377 0.000000 4 C 2.829088 2.487473 1.481275 0.000000 5 H 2.759274 2.161406 3.421216 4.647299 0.000000 6 H 1.106802 2.179984 2.888035 2.901776 3.476920 7 C 2.536977 1.398774 2.432456 3.775759 1.089419 8 C 3.792868 2.432453 1.402485 2.517763 3.893698 9 H 3.921951 3.432210 2.171546 1.104522 5.553147 10 C 4.300545 2.798569 2.423434 3.792092 3.409571 11 C 3.813345 2.421826 2.802268 4.282869 2.158354 12 H 4.661905 3.420843 2.163993 2.743962 4.981898 13 H 5.389861 3.887978 3.410093 4.671342 4.307332 14 H 4.691935 3.407956 3.890915 5.371411 2.483867 15 S 2.714815 3.066509 2.713930 1.844166 4.976426 16 O 1.431448 2.395004 2.893820 2.726993 3.816424 17 O 3.570364 4.230439 3.859119 2.625922 6.150905 18 H 1.108872 2.194919 3.444536 3.921435 2.463717 19 H 2.952062 2.891013 2.151996 1.109295 4.978357 6 7 8 9 10 6 H 0.000000 7 C 3.252402 0.000000 8 C 4.209404 2.804305 0.000000 9 H 3.987414 4.596611 2.666149 0.000000 10 C 4.844083 2.423193 1.396765 4.055457 0.000000 11 C 4.463395 1.397690 2.424790 4.842892 1.399098 12 H 4.975440 3.892510 1.088216 2.435139 2.157002 13 H 5.914990 3.409318 2.156597 4.745729 1.089413 14 H 5.355872 2.157982 3.410039 5.912728 2.159888 15 S 3.048721 4.354771 3.871048 2.429245 4.950154 16 O 2.081024 3.517333 4.204886 3.683305 4.924791 17 O 3.504846 5.592086 5.037860 3.005719 6.220783 18 H 1.803836 2.694904 4.615493 5.003479 4.864879 19 H 2.595270 4.197834 3.196099 1.751248 4.408645 11 12 13 14 15 11 C 0.000000 12 H 3.409735 0.000000 13 H 2.159573 2.481641 0.000000 14 H 1.088668 4.306618 2.486197 0.000000 15 S 5.147702 4.209525 5.885227 6.176895 0.000000 16 O 4.649148 4.900696 5.975347 5.566997 1.691496 17 O 6.453929 5.233154 7.145305 7.501925 1.460710 18 H 4.083378 5.568995 5.935848 4.774345 3.583616 19 H 4.811539 3.406584 5.291591 5.881944 2.455219 16 17 18 19 16 O 0.000000 17 O 2.581620 0.000000 18 H 1.993143 4.399309 0.000000 19 H 3.097759 2.722073 4.047767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646103 0.7011266 0.5759689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1177581256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777217188272E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066170 -0.000095335 -0.000320355 2 6 -0.000017455 -0.000051865 -0.000128880 3 6 -0.000026502 -0.000065460 -0.000353894 4 6 -0.000012286 -0.000250434 -0.000531367 5 1 0.000000029 -0.000000861 0.000042119 6 1 0.000018754 -0.000006368 -0.000035135 7 6 -0.000056720 0.000022622 0.000301838 8 6 -0.000154814 0.000023489 -0.000222913 9 1 -0.000011960 0.000008733 -0.000080920 10 6 -0.000185297 0.000097425 0.000230287 11 6 -0.000181400 0.000113257 0.000498406 12 1 -0.000017265 0.000005849 -0.000037012 13 1 -0.000018261 0.000014164 0.000032150 14 1 -0.000004379 0.000009615 0.000076913 15 16 0.000972942 0.000008403 0.000192077 16 8 -0.000138562 -0.000260220 -0.000667125 17 8 -0.000222247 0.000498603 0.001092334 18 1 0.000005398 -0.000008233 -0.000026331 19 1 -0.000016143 -0.000063384 -0.000062190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092334 RMS 0.000271653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018782515 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 10.75352 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283742 1.662510 0.478478 2 6 0 -0.874585 0.728804 0.264404 3 6 0 -0.632230 -0.658699 0.335028 4 6 0 0.739128 -1.127794 0.641146 5 1 0 -2.338458 2.271073 -0.123193 6 1 0 0.655913 1.641206 1.520581 7 6 0 -2.152206 1.199792 -0.056084 8 6 0 -1.679757 -1.560005 0.094774 9 1 0 0.868358 -2.217407 0.513769 10 6 0 -2.953235 -1.081055 -0.220918 11 6 0 -3.190061 0.295698 -0.298538 12 1 0 -1.502013 -2.631978 0.153997 13 1 0 -3.764599 -1.783097 -0.409662 14 1 0 -4.183026 0.663617 -0.551184 15 16 0 1.935567 -0.270785 -0.470063 16 8 0 1.345585 1.312508 -0.415567 17 8 0 3.211645 -0.347774 0.237105 18 1 0 0.063766 2.711699 0.194991 19 1 0 1.005869 -0.937217 1.701119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503115 0.000000 3 C 2.499519 1.410280 0.000000 4 C 2.831897 2.488566 1.481345 0.000000 5 H 2.758312 2.161422 3.421219 4.648446 0.000000 6 H 1.106772 2.180111 2.890400 2.906491 3.473469 7 C 2.536475 1.398877 2.432546 3.776718 1.089420 8 C 3.793041 2.432226 1.402635 2.517207 3.893398 9 H 3.923874 3.432229 2.171010 1.104618 5.553003 10 C 4.300502 2.798555 2.423741 3.791949 3.409437 11 C 3.813035 2.421965 2.802637 4.283440 2.158259 12 H 4.662278 3.420630 2.164053 2.742734 4.981604 13 H 5.389812 3.887956 3.410362 4.670886 4.307231 14 H 4.691482 3.408110 3.891277 5.372001 2.483852 15 S 2.714016 3.071738 2.718865 1.844103 4.984842 16 O 1.431548 2.394207 2.891505 2.727547 3.817919 17 O 3.559792 4.225759 3.857672 2.623932 6.147504 18 H 1.108851 2.194810 3.444358 3.923886 2.462939 19 H 2.962246 2.894112 2.151080 1.109510 4.980538 6 7 8 9 10 6 H 0.000000 7 C 3.250577 0.000000 8 C 4.211416 2.804005 0.000000 9 H 3.993457 4.596280 2.664700 0.000000 10 C 4.844530 2.423031 1.396710 4.054088 0.000000 11 C 4.462186 1.397610 2.424736 4.842138 1.399128 12 H 4.978382 3.892216 1.088222 2.433097 2.156842 13 H 5.915456 3.409173 2.156570 4.744011 1.089404 14 H 5.353805 2.157971 3.410001 5.911929 2.159940 15 S 3.042348 4.363927 3.879651 2.428209 4.961752 16 O 2.081432 3.518021 4.202912 3.681265 4.924112 17 O 3.483548 5.590332 5.041386 3.010492 6.225208 18 H 1.803825 2.694333 4.614907 5.004506 4.864180 19 H 2.608318 4.198571 3.190735 1.751456 4.403341 11 12 13 14 15 11 C 0.000000 12 H 3.409630 0.000000 13 H 2.159591 2.481453 0.000000 14 H 1.088657 4.306513 2.486266 0.000000 15 S 5.159688 4.216827 5.897680 6.190061 0.000000 16 O 4.649698 4.898182 5.974680 5.568213 1.690522 17 O 6.456222 5.238612 7.151674 7.505029 1.460955 18 H 4.082649 5.568503 5.935080 4.773537 3.583455 19 H 4.808797 3.399304 5.284721 5.878789 2.454078 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 1.993383 4.389908 0.000000 19 H 3.107576 2.712236 4.058394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3704910 0.6999613 0.5750734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1015312171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000167 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778596712751E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065836 -0.000088959 -0.000306017 2 6 -0.000014114 -0.000047874 -0.000115953 3 6 -0.000022518 -0.000059891 -0.000328796 4 6 -0.000008859 -0.000236836 -0.000496971 5 1 0.000000914 -0.000001476 0.000040849 6 1 0.000018163 -0.000005358 -0.000034096 7 6 -0.000045972 0.000020661 0.000292351 8 6 -0.000142397 0.000023534 -0.000213914 9 1 -0.000011269 0.000010427 -0.000075933 10 6 -0.000164647 0.000092827 0.000208807 11 6 -0.000161452 0.000104905 0.000469674 12 1 -0.000016219 0.000006259 -0.000035583 13 1 -0.000016275 0.000013255 0.000028756 14 1 -0.000002208 0.000008359 0.000072510 15 16 0.000904125 0.000001541 0.000196274 16 8 -0.000130824 -0.000254005 -0.000633611 17 8 -0.000242177 0.000480531 0.001017801 18 1 0.000005341 -0.000007882 -0.000025634 19 1 -0.000015450 -0.000060018 -0.000060513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017801 RMS 0.000255430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020089697 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 11.02262 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285384 1.660559 0.471194 2 6 0 -0.874288 0.727558 0.261812 3 6 0 -0.632616 -0.660226 0.327185 4 6 0 0.738375 -1.133331 0.629121 5 1 0 -2.339268 2.272255 -0.111761 6 1 0 0.661420 1.639925 1.511892 7 6 0 -2.153620 1.200598 -0.049129 8 6 0 -1.682518 -1.559752 0.089776 9 1 0 0.865546 -2.222082 0.491888 10 6 0 -2.957600 -1.078880 -0.216122 11 6 0 -3.193939 0.298331 -0.287336 12 1 0 -1.505350 -2.632083 0.144173 13 1 0 -3.770691 -1.779676 -0.402004 14 1 0 -4.188334 0.667892 -0.531783 15 16 0 1.942788 -0.270783 -0.469001 16 8 0 1.343077 1.308225 -0.427015 17 8 0 3.209328 -0.339237 0.256462 18 1 0 0.065175 2.709625 0.187518 19 1 0 1.003138 -0.953207 1.691639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503054 0.000000 3 C 2.499901 1.410185 0.000000 4 C 2.834778 2.489680 1.481421 0.000000 5 H 2.757318 2.161438 3.421225 4.649603 0.000000 6 H 1.106743 2.180255 2.892879 2.911384 3.469901 7 C 2.535950 1.398979 2.432639 3.777682 1.089421 8 C 3.793221 2.431999 1.402785 2.516635 3.893099 9 H 3.925802 3.432249 2.170486 1.104710 5.552864 10 C 4.300450 2.798540 2.424047 3.791784 3.409301 11 C 3.812705 2.422102 2.803006 4.283999 2.158163 12 H 4.662665 3.420419 2.164112 2.741484 4.981310 13 H 5.389752 3.887933 3.410630 4.670402 4.307129 14 H 4.691002 3.408262 3.891639 5.372575 2.483837 15 S 2.713123 3.076798 2.723652 1.844037 4.993062 16 O 1.431654 2.393400 2.889114 2.728055 3.819477 17 O 3.548908 4.220664 3.855978 2.622036 6.143484 18 H 1.108830 2.194699 3.444171 3.926388 2.462155 19 H 2.972613 2.897258 2.150177 1.109725 4.982724 6 7 8 9 10 6 H 0.000000 7 C 3.248730 0.000000 8 C 4.213596 2.803705 0.000000 9 H 3.999647 4.595955 2.663269 0.000000 10 C 4.845125 2.422868 1.396655 4.052732 0.000000 11 C 4.461041 1.397530 2.424682 4.841394 1.399156 12 H 4.981526 3.891922 1.088228 2.431081 2.156683 13 H 5.916103 3.409027 2.156543 4.742305 1.089396 14 H 5.351781 2.157959 3.409963 5.911138 2.159991 15 S 3.035893 4.372849 3.887997 2.427206 4.973004 16 O 2.081836 3.518703 4.200785 3.679061 4.923268 17 O 3.461940 5.587996 5.044561 3.015600 6.229078 18 H 1.803810 2.693737 4.614279 5.005494 4.863421 19 H 2.621720 4.199318 3.185374 1.751678 4.398044 11 12 13 14 15 11 C 0.000000 12 H 3.409525 0.000000 13 H 2.159607 2.481264 0.000000 14 H 1.088646 4.306408 2.486334 0.000000 15 S 5.171350 4.223906 5.909745 6.202879 0.000000 16 O 4.650152 4.895490 5.973808 5.569336 1.689581 17 O 6.457867 5.243848 7.157451 7.507399 1.461200 18 H 4.081869 5.567969 5.934242 4.772673 3.583194 19 H 4.806053 3.392019 5.277862 5.875623 2.452959 16 17 18 19 16 O 0.000000 17 O 2.581505 0.000000 18 H 1.993641 4.380184 0.000000 19 H 3.117423 2.702585 4.069213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760895 0.6988703 0.5742498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0886131492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000156 -0.000157 -0.000220 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779892133604E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064294 -0.000082616 -0.000291316 2 6 -0.000011288 -0.000044241 -0.000105618 3 6 -0.000019059 -0.000054872 -0.000305307 4 6 -0.000005694 -0.000223606 -0.000464473 5 1 0.000001741 -0.000002072 0.000039169 6 1 0.000017267 -0.000004390 -0.000032819 7 6 -0.000036067 0.000018192 0.000279938 8 6 -0.000131453 0.000023421 -0.000203281 9 1 -0.000010594 0.000012248 -0.000071168 10 6 -0.000146177 0.000087805 0.000190613 11 6 -0.000143187 0.000096523 0.000441174 12 1 -0.000015297 0.000006596 -0.000033874 13 1 -0.000014451 0.000012390 0.000025949 14 1 -0.000000174 0.000007120 0.000068172 15 16 0.000838605 -0.000002564 0.000199401 16 8 -0.000120443 -0.000245096 -0.000596046 17 8 -0.000258360 0.000459467 0.000943511 18 1 0.000005184 -0.000007525 -0.000024901 19 1 -0.000014847 -0.000056783 -0.000059126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943511 RMS 0.000239314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021605780 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 11.29173 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287087 1.658649 0.463804 2 6 0 -0.873908 0.726312 0.259282 3 6 0 -0.632956 -0.661741 0.319396 4 6 0 0.737647 -1.138900 0.617094 5 1 0 -2.339924 2.273408 -0.100120 6 1 0 0.667004 1.638860 1.503080 7 6 0 -2.154896 1.201385 -0.042052 8 6 0 -1.685199 -1.559482 0.084725 9 1 0 0.862743 -2.226675 0.469875 10 6 0 -2.961800 -1.076707 -0.211434 11 6 0 -3.197627 0.300943 -0.276107 12 1 0 -1.508636 -2.632155 0.134232 13 1 0 -3.776570 -1.776258 -0.394586 14 1 0 -4.193388 0.672128 -0.512346 15 16 0 1.949877 -0.270814 -0.467862 16 8 0 1.340618 1.303847 -0.438491 17 8 0 3.206583 -0.330541 0.275744 18 1 0 0.066624 2.707543 0.179777 19 1 0 1.000424 -0.969359 1.682066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502993 0.000000 3 C 2.500308 1.410093 0.000000 4 C 2.837743 2.490814 1.481505 0.000000 5 H 2.756288 2.161452 3.421232 4.650772 0.000000 6 H 1.106717 2.180409 2.895473 2.916490 3.466195 7 C 2.535401 1.399081 2.432731 3.778652 1.089422 8 C 3.793412 2.431773 1.402934 2.516046 3.892798 9 H 3.927742 3.432265 2.169973 1.104797 5.552721 10 C 4.300393 2.798526 2.424354 3.791600 3.409163 11 C 3.812356 2.422241 2.803376 4.284546 2.158065 12 H 4.663071 3.420208 2.164170 2.740210 4.981015 13 H 5.389686 3.887911 3.410898 4.669890 4.307024 14 H 4.690495 3.408415 3.892001 5.373133 2.483819 15 S 2.712139 3.081682 2.728302 1.843965 5.001069 16 O 1.431764 2.392605 2.886680 2.728525 3.821116 17 O 3.537754 4.215165 3.854045 2.620231 6.138857 18 H 1.108808 2.194584 3.443978 3.928950 2.461358 19 H 2.983192 2.900472 2.149286 1.109938 4.984942 6 7 8 9 10 6 H 0.000000 7 C 3.246834 0.000000 8 C 4.215920 2.803404 0.000000 9 H 4.006019 4.595630 2.661860 0.000000 10 C 4.845831 2.422702 1.396600 4.051387 0.000000 11 C 4.459921 1.397450 2.424627 4.840655 1.399184 12 H 4.984849 3.891627 1.088234 2.429096 2.156522 13 H 5.916883 3.408880 2.156516 4.740611 1.089388 14 H 5.349758 2.157948 3.409924 5.910353 2.160041 15 S 3.029394 4.381535 3.896126 2.426233 4.983954 16 O 2.082231 3.519415 4.198568 3.676694 4.922336 17 O 3.440110 5.585092 5.047407 3.021026 6.232420 18 H 1.803794 2.693116 4.613613 5.006444 4.862607 19 H 2.635528 4.200090 3.179987 1.751916 4.392731 11 12 13 14 15 11 C 0.000000 12 H 3.409418 0.000000 13 H 2.159624 2.481075 0.000000 14 H 1.088636 4.306302 2.486402 0.000000 15 S 5.182709 4.230812 5.921480 6.215370 0.000000 16 O 4.650575 4.892686 5.972820 5.570435 1.688673 17 O 6.458887 5.248880 7.162672 7.509061 1.461447 18 H 4.081040 5.567396 5.933338 4.771755 3.582833 19 H 4.803305 3.384681 5.270982 5.872445 2.451860 16 17 18 19 16 O 0.000000 17 O 2.581314 0.000000 18 H 1.993911 4.370185 0.000000 19 H 3.127293 2.693133 4.080253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814083 0.6978475 0.5734911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0785457055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781103721777E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061742 -0.000076300 -0.000276134 2 6 -0.000009048 -0.000040841 -0.000097286 3 6 -0.000016058 -0.000050294 -0.000283077 4 6 -0.000002744 -0.000210592 -0.000433433 5 1 0.000002498 -0.000002636 0.000037141 6 1 0.000016140 -0.000003473 -0.000031329 7 6 -0.000026980 0.000015370 0.000265169 8 6 -0.000121652 0.000023181 -0.000191310 9 1 -0.000009936 0.000014214 -0.000066556 10 6 -0.000129498 0.000082408 0.000175042 11 6 -0.000126407 0.000088153 0.000412776 12 1 -0.000014468 0.000006862 -0.000031927 13 1 -0.000012752 0.000011551 0.000023625 14 1 0.000001734 0.000005905 0.000063878 15 16 0.000775981 -0.000004444 0.000201462 16 8 -0.000108229 -0.000233882 -0.000555554 17 8 -0.000270952 0.000435613 0.000869622 18 1 0.000004945 -0.000007158 -0.000024101 19 1 -0.000014315 -0.000053635 -0.000058007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869622 RMS 0.000223283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023376528 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 11.56084 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288836 1.656782 0.456305 2 6 0 -0.873445 0.725063 0.256774 3 6 0 -0.633256 -0.663248 0.311639 4 6 0 0.736941 -1.144508 0.605030 5 1 0 -2.340418 2.274522 -0.088341 6 1 0 0.672603 1.638016 1.494160 7 6 0 -2.156033 1.202146 -0.034895 8 6 0 -1.687817 -1.559197 0.079647 9 1 0 0.859948 -2.231185 0.447661 10 6 0 -2.965859 -1.074541 -0.206803 11 6 0 -3.201136 0.303524 -0.264847 12 1 0 -1.511891 -2.632197 0.124228 13 1 0 -3.782273 -1.772848 -0.387312 14 1 0 -4.198202 0.676315 -0.492864 15 16 0 1.956846 -0.270862 -0.466648 16 8 0 1.338246 1.299402 -0.449944 17 8 0 3.203417 -0.321719 0.294946 18 1 0 0.068094 2.705455 0.171756 19 1 0 0.997718 -0.985710 1.672368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502933 0.000000 3 C 2.500743 1.410003 0.000000 4 C 2.840799 2.491971 1.481597 0.000000 5 H 2.755217 2.161467 3.421239 4.651953 0.000000 6 H 1.106694 2.180567 2.898178 2.921837 3.462333 7 C 2.534828 1.399183 2.432823 3.779628 1.089424 8 C 3.793619 2.431547 1.403084 2.515441 3.892494 9 H 3.929698 3.432272 2.169467 1.104881 5.552570 10 C 4.300334 2.798513 2.424661 3.791397 3.409022 11 C 3.811990 2.422381 2.803746 4.285082 2.157967 12 H 4.663500 3.419997 2.164229 2.738911 4.980716 13 H 5.389618 3.887891 3.411166 4.669352 4.306917 14 H 4.689962 3.408569 3.892363 5.373676 2.483800 15 S 2.711072 3.086381 2.732824 1.843887 5.008850 16 O 1.431876 2.391838 2.884237 2.728962 3.822850 17 O 3.526370 4.209276 3.851880 2.618518 6.133635 18 H 1.108788 2.194464 3.443779 3.931576 2.460546 19 H 2.994008 2.903774 2.148404 1.110150 4.987220 6 7 8 9 10 6 H 0.000000 7 C 3.244869 0.000000 8 C 4.218365 2.803099 0.000000 9 H 4.012602 4.595298 2.660471 0.000000 10 C 4.846612 2.422535 1.396545 4.050055 0.000000 11 C 4.458792 1.397369 2.424571 4.839919 1.399210 12 H 4.988332 3.891328 1.088240 2.427146 2.156362 13 H 5.917758 3.408731 2.156489 4.738931 1.089380 14 H 5.347698 2.157936 3.409885 5.909570 2.160092 15 S 3.022890 4.389981 3.904076 2.425286 4.994641 16 O 2.082613 3.520186 4.196321 3.674167 4.921386 17 O 3.418142 5.581636 5.049938 3.026752 6.235259 18 H 1.803776 2.692467 4.612912 5.007351 4.861743 19 H 2.649792 4.200906 3.174546 1.752169 4.387381 11 12 13 14 15 11 C 0.000000 12 H 3.409309 0.000000 13 H 2.159639 2.480885 0.000000 14 H 1.088625 4.306195 2.486471 0.000000 15 S 5.193786 4.237591 5.932937 6.227555 0.000000 16 O 4.651023 4.889829 5.971797 5.571564 1.687802 17 O 6.459303 5.253721 7.167365 7.510038 1.461694 18 H 4.080166 5.566789 5.932375 4.770787 3.582374 19 H 4.800552 3.377247 5.264046 5.869253 2.450780 16 17 18 19 16 O 0.000000 17 O 2.581038 0.000000 18 H 1.994187 4.359955 0.000000 19 H 3.137181 2.683893 4.091544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864476 0.6968875 0.5727911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709167430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782231634928E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058364 -0.000070027 -0.000260404 2 6 -0.000007386 -0.000037595 -0.000090424 3 6 -0.000013441 -0.000046043 -0.000261796 4 6 0.000000036 -0.000197676 -0.000403486 5 1 0.000003177 -0.000003155 0.000034842 6 1 0.000014851 -0.000002621 -0.000029657 7 6 -0.000018739 0.000012326 0.000248533 8 6 -0.000112774 0.000022833 -0.000178271 9 1 -0.000009291 0.000016337 -0.000062034 10 6 -0.000114245 0.000076678 0.000161505 11 6 -0.000110940 0.000079874 0.000384409 12 1 -0.000013703 0.000007058 -0.000029798 13 1 -0.000011149 0.000010726 0.000021672 14 1 0.000003527 0.000004716 0.000059602 15 16 0.000715937 -0.000004621 0.000202524 16 8 -0.000094882 -0.000220772 -0.000513132 17 8 -0.000280140 0.000409280 0.000796257 18 1 0.000004641 -0.000006785 -0.000023209 19 1 -0.000013841 -0.000050532 -0.000057133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796257 RMS 0.000207343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025465617 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 11.82995 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290618 1.654962 0.448697 2 6 0 -0.872900 0.723807 0.254255 3 6 0 -0.633518 -0.664749 0.303895 4 6 0 0.736254 -1.150158 0.592894 5 1 0 -2.340749 2.275589 -0.076489 6 1 0 0.678166 1.637400 1.485147 7 6 0 -2.157033 1.202875 -0.027694 8 6 0 -1.690384 -1.558902 0.074569 9 1 0 0.857160 -2.235606 0.425185 10 6 0 -2.969795 -1.072388 -0.202187 11 6 0 -3.204477 0.306069 -0.253555 12 1 0 -1.515132 -2.632213 0.114210 13 1 0 -3.787830 -1.769453 -0.380094 14 1 0 -4.202787 0.680445 -0.473330 15 16 0 1.963703 -0.270911 -0.465358 16 8 0 1.335991 1.294917 -0.461329 17 8 0 3.199834 -0.312802 0.314065 18 1 0 0.069569 2.703360 0.163450 19 1 0 0.995012 -1.002296 1.662512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502874 0.000000 3 C 2.501210 1.409914 0.000000 4 C 2.843956 2.493151 1.481695 0.000000 5 H 2.754104 2.161480 3.421245 4.653146 0.000000 6 H 1.106676 2.180723 2.900993 2.927451 3.458300 7 C 2.534230 1.399285 2.432914 3.780609 1.089425 8 C 3.793845 2.431322 1.403234 2.514817 3.892186 9 H 3.931672 3.432267 2.168969 1.104963 5.552403 10 C 4.300276 2.798504 2.424970 3.791174 3.408878 11 C 3.811607 2.422524 2.804116 4.285608 2.157866 12 H 4.663955 3.419787 2.164287 2.737584 4.980414 13 H 5.389550 3.887874 3.411436 4.668787 4.306807 14 H 4.689403 3.408725 3.892725 5.374204 2.483778 15 S 2.709925 3.090893 2.737227 1.843800 5.016391 16 O 1.431986 2.391114 2.881810 2.729371 3.824687 17 O 3.514792 4.203011 3.849488 2.616894 6.127835 18 H 1.108768 2.194339 3.443576 3.934272 2.459713 19 H 3.005085 2.907184 2.147530 1.110361 4.989584 6 7 8 9 10 6 H 0.000000 7 C 3.242816 0.000000 8 C 4.220913 2.802789 0.000000 9 H 4.019420 4.594955 2.659105 0.000000 10 C 4.847439 2.422365 1.396489 4.048735 0.000000 11 C 4.457627 1.397287 2.424512 4.839183 1.399235 12 H 4.991955 3.891024 1.088247 2.425236 2.156201 13 H 5.918690 3.408580 2.156462 4.737267 1.089372 14 H 5.345568 2.157924 3.409844 5.908785 2.160141 15 S 3.016409 4.398188 3.911878 2.424362 5.005100 16 O 2.082978 3.521041 4.194093 3.671482 4.920476 17 O 3.396105 5.577643 5.052163 3.032762 6.237612 18 H 1.803759 2.691793 4.612181 5.008213 4.860833 19 H 2.664553 4.201781 3.169026 1.752437 4.381975 11 12 13 14 15 11 C 0.000000 12 H 3.409199 0.000000 13 H 2.159654 2.480695 0.000000 14 H 1.088614 4.306088 2.486540 0.000000 15 S 5.204598 4.244282 5.944159 6.239450 0.000000 16 O 4.651541 4.886972 5.970805 5.572771 1.686967 17 O 6.459132 5.258376 7.171551 7.510348 1.461942 18 H 4.079249 5.566151 5.931359 4.769769 3.581820 19 H 4.797795 3.369672 5.257028 5.866050 2.449717 16 17 18 19 16 O 0.000000 17 O 2.580680 0.000000 18 H 1.994464 4.349538 0.000000 19 H 3.147087 2.674874 4.103111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912062 0.6959859 0.5721445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653625888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783276046669E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054352 -0.000063826 -0.000244107 2 6 -0.000006305 -0.000034414 -0.000084594 3 6 -0.000011154 -0.000042078 -0.000241201 4 6 0.000002672 -0.000184757 -0.000374304 5 1 0.000003771 -0.000003622 0.000032335 6 1 0.000013455 -0.000001841 -0.000027836 7 6 -0.000011323 0.000009185 0.000230532 8 6 -0.000104562 0.000022408 -0.000164434 9 1 -0.000008658 0.000018619 -0.000057542 10 6 -0.000100175 0.000070702 0.000149488 11 6 -0.000096653 0.000071720 0.000356009 12 1 -0.000012982 0.000007189 -0.000027534 13 1 -0.000009618 0.000009910 0.000020000 14 1 0.000005215 0.000003562 0.000055324 15 16 0.000658150 -0.000003595 0.000202584 16 8 -0.000081029 -0.000206157 -0.000469624 17 8 -0.000286032 0.000380851 0.000723595 18 1 0.000004289 -0.000006408 -0.000022210 19 1 -0.000013415 -0.000047446 -0.000056480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723595 RMS 0.000191515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027951800 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 12.09906 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292420 1.653193 0.440979 2 6 0 -0.872276 0.722542 0.251696 3 6 0 -0.633746 -0.666247 0.296149 4 6 0 0.735586 -1.155854 0.580654 5 1 0 -2.340912 2.276603 -0.064618 6 1 0 0.683647 1.637014 1.476055 7 6 0 -2.157897 1.203566 -0.020482 8 6 0 -1.692912 -1.558598 0.069513 9 1 0 0.854378 -2.239933 0.402386 10 6 0 -2.973624 -1.070254 -0.197548 11 6 0 -3.207657 0.308571 -0.242229 12 1 0 -1.518373 -2.632203 0.104220 13 1 0 -3.793263 -1.766079 -0.372857 14 1 0 -4.207152 0.684510 -0.453743 15 16 0 1.970456 -0.270948 -0.463991 16 8 0 1.333880 1.290418 -0.472612 17 8 0 3.195840 -0.303823 0.333100 18 1 0 0.071034 2.701263 0.154856 19 1 0 0.992301 -1.019149 1.652465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502816 0.000000 3 C 2.501711 1.409825 0.000000 4 C 2.847218 2.494355 1.481799 0.000000 5 H 2.752945 2.161493 3.421248 4.654351 0.000000 6 H 1.106663 2.180874 2.903914 2.933352 3.454086 7 C 2.533607 1.399388 2.433000 3.781596 1.089428 8 C 3.794092 2.431098 1.403384 2.514174 3.891872 9 H 3.933664 3.432244 2.168475 1.105042 5.552213 10 C 4.300223 2.798499 2.425281 3.790932 3.408731 11 C 3.811210 2.422672 2.804486 4.286123 2.157763 12 H 4.664439 3.419577 2.164344 2.736225 4.980107 13 H 5.389486 3.887861 3.411708 4.668194 4.306694 14 H 4.688819 3.408884 3.893086 5.374717 2.483753 15 S 2.708707 3.095216 2.741522 1.843705 5.023686 16 O 1.432094 2.390446 2.879424 2.729757 3.826633 17 O 3.503056 4.196382 3.846875 2.615357 6.121471 18 H 1.108751 2.194208 3.443370 3.937040 2.458859 19 H 3.016446 2.910720 2.146663 1.110571 4.992061 6 7 8 9 10 6 H 0.000000 7 C 3.240660 0.000000 8 C 4.223545 2.802474 0.000000 9 H 4.026491 4.594594 2.657763 0.000000 10 C 4.848286 2.422192 1.396433 4.047427 0.000000 11 C 4.456401 1.397206 2.424451 4.838443 1.399259 12 H 4.995702 3.890715 1.088253 2.423370 2.156039 13 H 5.919649 3.408428 2.156436 4.735621 1.089365 14 H 5.343342 2.157911 3.409800 5.907995 2.160191 15 S 3.009980 4.406154 3.919558 2.423457 5.015357 16 O 2.083323 3.521998 4.191928 3.668640 4.919656 17 O 3.374064 5.573127 5.054091 3.039041 6.239494 18 H 1.803742 2.691091 4.611421 5.009023 4.859883 19 H 2.679849 4.202732 3.163401 1.752721 4.376496 11 12 13 14 15 11 C 0.000000 12 H 3.409086 0.000000 13 H 2.159670 2.480504 0.000000 14 H 1.088604 4.305978 2.486611 0.000000 15 S 5.215159 4.250920 5.955181 6.251068 0.000000 16 O 4.652167 4.884162 5.969901 5.574094 1.686169 17 O 6.458391 5.262846 7.175244 7.510008 1.462191 18 H 4.078292 5.565486 5.930296 4.768706 3.581175 19 H 4.795034 3.361917 5.249900 5.862839 2.448669 16 17 18 19 16 O 0.000000 17 O 2.580247 0.000000 18 H 1.994738 4.338978 0.000000 19 H 3.157013 2.666084 4.114976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3956806 0.6951389 0.5715467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615675807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784237236879E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049846 -0.000057713 -0.000227224 2 6 -0.000005759 -0.000031285 -0.000079404 3 6 -0.000009154 -0.000038292 -0.000221113 4 6 0.000005226 -0.000171827 -0.000345590 5 1 0.000004276 -0.000004030 0.000029674 6 1 0.000012011 -0.000001141 -0.000025898 7 6 -0.000004755 0.000006030 0.000211575 8 6 -0.000096903 0.000021911 -0.000150074 9 1 -0.000008042 0.000021060 -0.000053037 10 6 -0.000087028 0.000064516 0.000138523 11 6 -0.000083417 0.000063809 0.000327575 12 1 -0.000012288 0.000007257 -0.000025169 13 1 -0.000008146 0.000009098 0.000018529 14 1 0.000006790 0.000002447 0.000051053 15 16 0.000602435 -0.000001742 0.000201738 16 8 -0.000067170 -0.000190479 -0.000425790 17 8 -0.000288807 0.000350746 0.000651751 18 1 0.000003909 -0.000006032 -0.000021096 19 1 -0.000013025 -0.000044332 -0.000056024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651751 RMS 0.000175839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030938605 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 12.36817 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294232 1.651479 0.433154 2 6 0 -0.871575 0.721266 0.249076 3 6 0 -0.633941 -0.667742 0.288387 4 6 0 0.734935 -1.161597 0.568284 5 1 0 -2.340909 2.277561 -0.052780 6 1 0 0.689010 1.636863 1.466896 7 6 0 -2.158627 1.204214 -0.013287 8 6 0 -1.695408 -1.558291 0.064502 9 1 0 0.851601 -2.244154 0.379212 10 6 0 -2.977356 -1.068143 -0.192853 11 6 0 -3.210684 0.311025 -0.230869 12 1 0 -1.521622 -2.632172 0.094302 13 1 0 -3.798589 -1.762733 -0.365535 14 1 0 -4.211304 0.688504 -0.434104 15 16 0 1.977114 -0.270959 -0.462549 16 8 0 1.331933 1.285927 -0.483764 17 8 0 3.191440 -0.294813 0.352050 18 1 0 0.072475 2.699165 0.145975 19 1 0 0.989582 -1.036298 1.642197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502760 0.000000 3 C 2.502248 1.409737 0.000000 4 C 2.850592 2.495585 1.481910 0.000000 5 H 2.751741 2.161507 3.421248 4.655571 0.000000 6 H 1.106656 2.181016 2.906938 2.939557 3.449684 7 C 2.532958 1.399492 2.433083 3.782591 1.089430 8 C 3.794363 2.430874 1.403536 2.513510 3.891553 9 H 3.935673 3.432199 2.167986 1.105119 5.551994 10 C 4.300176 2.798500 2.425594 3.790669 3.408580 11 C 3.810798 2.422824 2.804856 4.286627 2.157658 12 H 4.664956 3.419366 2.164401 2.734831 4.979793 13 H 5.389428 3.887854 3.411982 4.667572 4.306579 14 H 4.688210 3.409047 3.893446 5.375215 2.483725 15 S 2.707423 3.099347 2.745715 1.843600 5.030724 16 O 1.432197 2.389842 2.877100 2.730126 3.828688 17 O 3.491195 4.189405 3.844043 2.613903 6.114563 18 H 1.108736 2.194071 3.443162 3.939884 2.457982 19 H 3.028109 2.914399 2.145801 1.110781 4.994675 6 7 8 9 10 6 H 0.000000 7 C 3.238390 0.000000 8 C 4.226248 2.802152 0.000000 9 H 4.033830 4.594211 2.656446 0.000000 10 C 4.849131 2.422017 1.396376 4.046131 0.000000 11 C 4.455095 1.397123 2.424386 4.837696 1.399282 12 H 4.999557 3.890400 1.088261 2.421554 2.155877 13 H 5.920609 3.408274 2.156409 4.733993 1.089357 14 H 5.340999 2.157899 3.409755 5.907197 2.160240 15 S 3.003624 4.413879 3.927139 2.422569 5.025437 16 O 2.083647 3.523072 4.189864 3.665640 4.918968 17 O 3.352076 5.568103 5.055724 3.045573 6.240914 18 H 1.803728 2.690364 4.610638 5.009775 4.858898 19 H 2.695713 4.203777 3.157652 1.753022 4.370929 11 12 13 14 15 11 C 0.000000 12 H 3.408970 0.000000 13 H 2.159685 2.480313 0.000000 14 H 1.088593 4.305867 2.486685 0.000000 15 S 5.225479 4.257531 5.966033 6.262420 0.000000 16 O 4.652931 4.881438 5.969135 5.575559 1.685409 17 O 6.457091 5.267128 7.178456 7.509033 1.462439 18 H 4.077298 5.564798 5.929192 4.767601 3.580445 19 H 4.792274 3.353944 5.242640 5.859623 2.447636 16 17 18 19 16 O 0.000000 17 O 2.579747 0.000000 18 H 1.995006 4.328316 0.000000 19 H 3.166962 2.657529 4.127160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998666 0.6943435 0.5709937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592613111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785115653601E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045017 -0.000051739 -0.000209832 2 6 -0.000005708 -0.000028150 -0.000074519 3 6 -0.000007398 -0.000034688 -0.000201368 4 6 0.000007668 -0.000158847 -0.000317117 5 1 0.000004689 -0.000004378 0.000026933 6 1 0.000010551 -0.000000529 -0.000023880 7 6 0.000000988 0.000002953 0.000192027 8 6 -0.000089634 0.000021368 -0.000135402 9 1 -0.000007439 0.000023663 -0.000048464 10 6 -0.000074660 0.000058213 0.000128222 11 6 -0.000071162 0.000056160 0.000299137 12 1 -0.000011605 0.000007275 -0.000022753 13 1 -0.000006711 0.000008297 0.000017180 14 1 0.000008262 0.000001380 0.000046783 15 16 0.000548635 0.000000485 0.000199942 16 8 -0.000053747 -0.000174051 -0.000382203 17 8 -0.000288594 0.000319422 0.000580928 18 1 0.000003513 -0.000005662 -0.000019863 19 1 -0.000012667 -0.000041171 -0.000055751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580928 RMS 0.000160362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034567060 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 12.63728 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296045 1.649823 0.425223 2 6 0 -0.870799 0.719979 0.246376 3 6 0 -0.634107 -0.669233 0.280602 4 6 0 0.734300 -1.167387 0.555758 5 1 0 -2.340738 2.278457 -0.041016 6 1 0 0.694225 1.636949 1.457682 7 6 0 -2.159225 1.204818 -0.006135 8 6 0 -1.697879 -1.557981 0.059555 9 1 0 0.848830 -2.248258 0.355616 10 6 0 -2.981001 -1.066062 -0.188073 11 6 0 -3.213562 0.313424 -0.219477 12 1 0 -1.524888 -2.632122 0.084492 13 1 0 -3.803821 -1.759422 -0.358074 14 1 0 -4.215248 0.692420 -0.414416 15 16 0 1.983681 -0.270936 -0.461030 16 8 0 1.330167 1.281465 -0.494763 17 8 0 3.186636 -0.285804 0.370914 18 1 0 0.073881 2.697070 0.136809 19 1 0 0.986853 -1.053769 1.631679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502705 0.000000 3 C 2.502822 1.409647 0.000000 4 C 2.854081 2.496841 1.482028 0.000000 5 H 2.750488 2.161520 3.421244 4.656806 0.000000 6 H 1.106655 2.181146 2.910062 2.946078 3.445088 7 C 2.532282 1.399597 2.433161 3.783592 1.089434 8 C 3.794661 2.430651 1.403690 2.512822 3.891226 9 H 3.937696 3.432126 2.167498 1.105195 5.551740 10 C 4.300139 2.798506 2.425910 3.790385 3.408426 11 C 3.810373 2.422982 2.805225 4.287122 2.157551 12 H 4.665506 3.419155 2.164459 2.733399 4.979473 13 H 5.389380 3.887854 3.412259 4.666920 4.306462 14 H 4.687577 3.409214 3.893805 5.375700 2.483693 15 S 2.706080 3.103288 2.749813 1.843485 5.037501 16 O 1.432295 2.389311 2.874854 2.730481 3.830851 17 O 3.479241 4.182092 3.840996 2.612529 6.107126 18 H 1.108723 2.193927 3.442953 3.942804 2.457080 19 H 3.040092 2.918239 2.144944 1.110989 4.997449 6 7 8 9 10 6 H 0.000000 7 C 3.235997 0.000000 8 C 4.229007 2.801823 0.000000 9 H 4.041447 4.593799 2.655157 0.000000 10 C 4.849955 2.421840 1.396319 4.044847 0.000000 11 C 4.453693 1.397041 2.424317 4.836939 1.399304 12 H 5.003507 3.890077 1.088268 2.419792 2.155714 13 H 5.921548 3.408119 2.156383 4.732386 1.089350 14 H 5.338522 2.157886 3.409706 5.906388 2.160290 15 S 2.997362 4.421363 3.934638 2.421694 5.035355 16 O 2.083947 3.524271 4.187933 3.662482 4.918445 17 O 3.330189 5.562585 5.057061 3.052344 6.241876 18 H 1.803715 2.689613 4.609833 5.010459 4.857882 19 H 2.712170 4.204933 3.151760 1.753338 4.365262 11 12 13 14 15 11 C 0.000000 12 H 3.408850 0.000000 13 H 2.159701 2.480122 0.000000 14 H 1.088583 4.305754 2.486760 0.000000 15 S 5.235567 4.264136 5.976736 6.273511 0.000000 16 O 4.653854 4.878835 5.968544 5.577190 1.684686 17 O 6.455244 5.271215 7.181189 7.507433 1.462687 18 H 4.076272 5.564089 5.928053 4.766456 3.579638 19 H 4.789518 3.345718 5.235229 5.856410 2.446615 16 17 18 19 16 O 0.000000 17 O 2.579187 0.000000 18 H 1.995263 4.317590 0.000000 19 H 3.176938 2.649216 4.139679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037587 0.6935975 0.5704827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582178262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785911951580E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040005 -0.000045942 -0.000191982 2 6 -0.000006117 -0.000025013 -0.000069717 3 6 -0.000005832 -0.000031231 -0.000181868 4 6 0.000010009 -0.000145828 -0.000288679 5 1 0.000005011 -0.000004667 0.000024161 6 1 0.000009111 -0.000000005 -0.000021812 7 6 0.000005919 0.000000024 0.000172249 8 6 -0.000082652 0.000020798 -0.000120679 9 1 -0.000006852 0.000026412 -0.000043793 10 6 -0.000062958 0.000051865 0.000118287 11 6 -0.000059813 0.000048833 0.000270733 12 1 -0.000010922 0.000007239 -0.000020323 13 1 -0.000005309 0.000007511 0.000015903 14 1 0.000009625 0.000000368 0.000042514 15 16 0.000496586 0.000002784 0.000197206 16 8 -0.000041111 -0.000157236 -0.000339372 17 8 -0.000285481 0.000287330 0.000511320 18 1 0.000003114 -0.000005301 -0.000018513 19 1 -0.000012332 -0.000037942 -0.000055634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511320 RMS 0.000145134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039015435 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 12.90639 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297851 1.648230 0.417190 2 6 0 -0.869952 0.718682 0.243582 3 6 0 -0.634244 -0.670721 0.272788 4 6 0 0.733681 -1.173222 0.543057 5 1 0 -2.340402 2.279291 -0.029366 6 1 0 0.699268 1.637275 1.448423 7 6 0 -2.159694 1.205373 0.000953 8 6 0 -1.700328 -1.557671 0.054692 9 1 0 0.846063 -2.252232 0.331557 10 6 0 -2.984563 -1.064015 -0.183187 11 6 0 -3.216294 0.315766 -0.208057 12 1 0 -1.528173 -2.632055 0.074825 13 1 0 -3.808966 -1.756154 -0.350428 14 1 0 -4.218985 0.696251 -0.394688 15 16 0 1.990161 -0.270869 -0.459434 16 8 0 1.328593 1.277050 -0.505591 17 8 0 3.181433 -0.276822 0.389689 18 1 0 0.075241 2.694981 0.127362 19 1 0 0.984115 -1.071581 1.620883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502652 0.000000 3 C 2.503435 1.409557 0.000000 4 C 2.857688 2.498124 1.482151 0.000000 5 H 2.749187 2.161533 3.421234 4.658058 0.000000 6 H 1.106660 2.181262 2.913282 2.952925 3.440296 7 C 2.531582 1.399704 2.433233 3.784602 1.089437 8 C 3.794987 2.430429 1.403845 2.512111 3.890891 9 H 3.939730 3.432022 2.167012 1.105271 5.551443 10 C 4.300112 2.798520 2.426230 3.790079 3.408269 11 C 3.809936 2.423147 2.805593 4.287606 2.157440 12 H 4.666092 3.418943 2.164516 2.731926 4.979146 13 H 5.389342 3.887861 3.412539 4.666237 4.306341 14 H 4.686920 3.409386 3.894163 5.376170 2.483657 15 S 2.704685 3.107039 2.753822 1.843359 5.044012 16 O 1.432385 2.388857 2.872702 2.730827 3.833120 17 O 3.467222 4.174458 3.837736 2.611234 6.099179 18 H 1.108713 2.193777 3.442742 3.945801 2.456155 19 H 3.052410 2.922253 2.144093 1.111196 5.000408 6 7 8 9 10 6 H 0.000000 7 C 3.233477 0.000000 8 C 4.231811 2.801485 0.000000 9 H 4.049345 4.593355 2.653898 0.000000 10 C 4.850744 2.421660 1.396260 4.043577 0.000000 11 C 4.452183 1.396957 2.424244 4.836170 1.399326 12 H 5.007538 3.889747 1.088276 2.418093 2.155549 13 H 5.922448 3.407962 2.156356 4.730803 1.089342 14 H 5.335897 2.157873 3.409654 5.905565 2.160339 15 S 2.991210 4.428606 3.942067 2.420832 5.045124 16 O 2.084222 3.525603 4.186158 3.659164 4.918114 17 O 3.308448 5.556587 5.058101 3.059343 6.242385 18 H 1.803706 2.688838 4.609011 5.011066 4.856840 19 H 2.729245 4.206213 3.145707 1.753670 4.359487 11 12 13 14 15 11 C 0.000000 12 H 3.408728 0.000000 13 H 2.159718 2.479931 0.000000 14 H 1.088572 4.305640 2.486838 0.000000 15 S 5.245428 4.270751 5.987306 6.284347 0.000000 16 O 4.654954 4.876382 5.968158 5.579001 1.684000 17 O 6.452858 5.275098 7.183445 7.505219 1.462933 18 H 4.075215 5.563364 5.926884 4.765275 3.578759 19 H 4.786773 3.337210 5.227651 5.853205 2.445606 16 17 18 19 16 O 0.000000 17 O 2.578577 0.000000 18 H 1.995508 4.306838 0.000000 19 H 3.186945 2.641153 4.152547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073505 0.6928991 0.5700109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582507005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000121 -0.000161 -0.000277 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786627013869E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034921 -0.000040364 -0.000173757 2 6 -0.000006934 -0.000021852 -0.000064809 3 6 -0.000004433 -0.000027929 -0.000162556 4 6 0.000012262 -0.000132794 -0.000260149 5 1 0.000005242 -0.000004897 0.000021396 6 1 0.000007717 0.000000426 -0.000019725 7 6 0.000010068 -0.000002710 0.000152545 8 6 -0.000075878 0.000020218 -0.000106105 9 1 -0.000006281 0.000029297 -0.000038993 10 6 -0.000051846 0.000045552 0.000108446 11 6 -0.000049329 0.000041872 0.000242445 12 1 -0.000010233 0.000007159 -0.000017911 13 1 -0.000003936 0.000006743 0.000014654 14 1 0.000010874 -0.000000583 0.000038259 15 16 0.000446236 0.000004871 0.000193579 16 8 -0.000029523 -0.000140340 -0.000297705 17 8 -0.000279630 0.000254914 0.000443094 18 1 0.000002726 -0.000004955 -0.000017054 19 1 -0.000012020 -0.000034627 -0.000055654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446236 RMS 0.000130219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044551232 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 13.17550 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299643 1.646703 0.409058 2 6 0 -0.869036 0.717375 0.240683 3 6 0 -0.634354 -0.672203 0.264941 4 6 0 0.733078 -1.179100 0.530161 5 1 0 -2.339904 2.280060 -0.017859 6 1 0 0.704119 1.637841 1.439128 7 6 0 -2.160036 1.205879 0.007960 8 6 0 -1.702757 -1.557363 0.049929 9 1 0 0.843301 -2.256058 0.307000 10 6 0 -2.988045 -1.062007 -0.178175 11 6 0 -3.218882 0.318046 -0.196614 12 1 0 -1.531479 -2.631974 0.065332 13 1 0 -3.814027 -1.752935 -0.342561 14 1 0 -4.222519 0.699993 -0.374930 15 16 0 1.996557 -0.270752 -0.457761 16 8 0 1.327222 1.272698 -0.516233 17 8 0 3.175834 -0.267894 0.408374 18 1 0 0.076546 2.692902 0.117640 19 1 0 0.981369 -1.089752 1.609783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502602 0.000000 3 C 2.504086 1.409465 0.000000 4 C 2.861415 2.499436 1.482281 0.000000 5 H 2.747837 2.161547 3.421219 4.659328 0.000000 6 H 1.106672 2.181364 2.916596 2.960104 3.435307 7 C 2.530855 1.399814 2.433298 3.785621 1.089442 8 C 3.795342 2.430208 1.404002 2.511374 3.890549 9 H 3.941767 3.431880 2.166525 1.105346 5.551099 10 C 4.300098 2.798543 2.426553 3.789750 3.408108 11 C 3.809487 2.423318 2.805960 4.288081 2.157326 12 H 4.666716 3.418730 2.164574 2.730408 4.978811 13 H 5.389318 3.887875 3.412823 4.665522 4.306218 14 H 4.686240 3.409564 3.894519 5.376627 2.483616 15 S 2.703244 3.110601 2.757745 1.843222 5.050253 16 O 1.432468 2.388483 2.870654 2.731164 3.835488 17 O 3.455164 4.166515 3.834263 2.610016 6.090740 18 H 1.108706 2.193621 3.442530 3.948874 2.455205 19 H 3.065074 2.926455 2.143247 1.111402 5.003570 6 7 8 9 10 6 H 0.000000 7 C 3.230823 0.000000 8 C 4.234650 2.801138 0.000000 9 H 4.057529 4.592872 2.652672 0.000000 10 C 4.851487 2.421477 1.396200 4.042322 0.000000 11 C 4.450557 1.396873 2.424165 4.835387 1.399346 12 H 5.011641 3.889408 1.088284 2.416464 2.155383 13 H 5.923295 3.407804 2.156330 4.729246 1.089335 14 H 5.333116 2.157860 3.409598 5.904726 2.160389 15 S 2.985182 4.435606 3.949436 2.419979 5.054751 16 O 2.084473 3.527068 4.184562 3.655682 4.917993 17 O 3.286892 5.550122 5.058840 3.066558 6.242440 18 H 1.803699 2.688042 4.608173 5.011584 4.855777 19 H 2.746954 4.207634 3.139480 1.754017 4.353597 11 12 13 14 15 11 C 0.000000 12 H 3.408601 0.000000 13 H 2.159735 2.479740 0.000000 14 H 1.088561 4.305523 2.486919 0.000000 15 S 5.255063 4.277387 5.997752 6.294927 0.000000 16 O 4.656241 4.874100 5.968002 5.581001 1.683349 17 O 6.449940 5.278764 7.185221 7.502399 1.463179 18 H 4.074132 5.562624 5.925691 4.764061 3.577817 19 H 4.784044 3.328391 5.219893 5.850018 2.444608 16 17 18 19 16 O 0.000000 17 O 2.577923 0.000000 18 H 1.995737 4.296094 0.000000 19 H 3.196987 2.633346 4.165773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106357 0.6922472 0.5695766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592109063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000119 -0.000162 -0.000286 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787261962174E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029859 -0.000035050 -0.000155248 2 6 -0.000008099 -0.000018695 -0.000059650 3 6 -0.000003166 -0.000024758 -0.000143410 4 6 0.000014420 -0.000119789 -0.000231439 5 1 0.000005385 -0.000005070 0.000018674 6 1 0.000006390 0.000000766 -0.000017645 7 6 0.000013447 -0.000005213 0.000133156 8 6 -0.000069284 0.000019638 -0.000091874 9 1 -0.000005728 0.000032302 -0.000034044 10 6 -0.000041268 0.000039328 0.000098510 11 6 -0.000039672 0.000035331 0.000214378 12 1 -0.000009536 0.000007040 -0.000015553 13 1 -0.000002590 0.000006002 0.000013397 14 1 0.000012005 -0.000001469 0.000034033 15 16 0.000397559 0.000006529 0.000189093 16 8 -0.000019169 -0.000123640 -0.000257525 17 8 -0.000271185 0.000222593 0.000376437 18 1 0.000002357 -0.000004628 -0.000015497 19 1 -0.000011728 -0.000031215 -0.000055793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397559 RMS 0.000115684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051554127 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 13.44461 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301415 1.645247 0.400833 2 6 0 -0.868054 0.716060 0.237673 3 6 0 -0.634438 -0.673678 0.257060 4 6 0 0.732490 -1.185015 0.517058 5 1 0 -2.339248 2.280765 -0.006523 6 1 0 0.708766 1.638652 1.429806 7 6 0 -2.160254 1.206336 0.014871 8 6 0 -1.705166 -1.557060 0.045281 9 1 0 0.840544 -2.259719 0.281918 10 6 0 -2.991447 -1.060043 -0.173025 11 6 0 -3.221327 0.320260 -0.185153 12 1 0 -1.534804 -2.631881 0.056039 13 1 0 -3.819004 -1.749772 -0.334447 14 1 0 -4.225848 0.703640 -0.355153 15 16 0 2.002870 -0.270580 -0.456010 16 8 0 1.326058 1.268422 -0.526682 17 8 0 3.169842 -0.259046 0.426966 18 1 0 0.077789 2.690835 0.107650 19 1 0 0.978617 -1.108295 1.598355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502553 0.000000 3 C 2.504777 1.409370 0.000000 4 C 2.865261 2.500777 1.482416 0.000000 5 H 2.746438 2.161561 3.421197 4.660617 0.000000 6 H 1.106691 2.181449 2.920000 2.967620 3.430123 7 C 2.530103 1.399926 2.433356 3.786650 1.089447 8 C 3.795728 2.429989 1.404162 2.510609 3.890198 9 H 3.943801 3.431694 2.166037 1.105421 5.550700 10 C 4.300098 2.798573 2.426879 3.789399 3.407944 11 C 3.809026 2.423497 2.806325 4.288546 2.157210 12 H 4.667378 3.418517 2.164631 2.728843 4.978468 13 H 5.389308 3.887899 3.413110 4.664774 4.306093 14 H 4.685536 3.409748 3.894873 5.377071 2.483571 15 S 2.701763 3.113978 2.761585 1.843073 5.056222 16 O 1.432541 2.388194 2.868720 2.731496 3.837951 17 O 3.443093 4.158276 3.830579 2.608873 6.081827 18 H 1.108701 2.193459 3.442316 3.952021 2.454233 19 H 3.078094 2.930857 2.142408 1.111606 5.006954 6 7 8 9 10 6 H 0.000000 7 C 3.228036 0.000000 8 C 4.237517 2.800783 0.000000 9 H 4.065994 4.592346 2.651483 0.000000 10 C 4.852174 2.421293 1.396139 4.041083 0.000000 11 C 4.448807 1.396788 2.424082 4.834588 1.399367 12 H 5.015805 3.889061 1.088293 2.414913 2.155216 13 H 5.924079 3.407646 2.156304 4.727721 1.089327 14 H 5.330173 2.157846 3.409538 5.903870 2.160438 15 S 2.979291 4.442365 3.956748 2.419136 5.064241 16 O 2.084698 3.528669 4.183158 3.652033 4.918097 17 O 3.265553 5.543201 5.059270 3.073981 6.242040 18 H 1.803696 2.687226 4.607324 5.012001 4.854696 19 H 2.765311 4.209210 3.133068 1.754380 4.347588 11 12 13 14 15 11 C 0.000000 12 H 3.408471 0.000000 13 H 2.159754 2.479550 0.000000 14 H 1.088551 4.305404 2.487002 0.000000 15 S 5.264475 4.284049 6.008078 6.305252 0.000000 16 O 4.657721 4.872008 5.968092 5.583194 1.682735 17 O 6.446497 5.282199 7.186514 7.498980 1.463422 18 H 4.073025 5.561873 5.924478 4.762817 3.576818 19 H 4.781339 3.319238 5.211946 5.846859 2.443620 16 17 18 19 16 O 0.000000 17 O 2.577235 0.000000 18 H 1.995949 4.285388 0.000000 19 H 3.207068 2.625803 4.179364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136077 0.6916409 0.5691784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609836314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000118 -0.000164 -0.000295 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787818159264E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024904 -0.000030038 -0.000136566 2 6 -0.000009566 -0.000015537 -0.000054164 3 6 -0.000002015 -0.000021741 -0.000124438 4 6 0.000016481 -0.000106868 -0.000202507 5 1 0.000005445 -0.000005191 0.000016027 6 1 0.000005144 0.000001012 -0.000015595 7 6 0.000016102 -0.000007459 0.000114301 8 6 -0.000062829 0.000019070 -0.000078148 9 1 -0.000005194 0.000035407 -0.000028932 10 6 -0.000031214 0.000033270 0.000088340 11 6 -0.000030826 0.000029222 0.000186639 12 1 -0.000008826 0.000006890 -0.000013277 13 1 -0.000001276 0.000005292 0.000012106 14 1 0.000013017 -0.000002285 0.000029853 15 16 0.000350579 0.000007598 0.000183789 16 8 -0.000010173 -0.000107368 -0.000219074 17 8 -0.000260317 0.000190747 0.000311532 18 1 0.000002015 -0.000004325 -0.000013852 19 1 -0.000011453 -0.000027697 -0.000056034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350579 RMS 0.000101609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060592555 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 13.71372 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303162 1.643866 0.392517 2 6 0 -0.867009 0.714740 0.234548 3 6 0 -0.634496 -0.675143 0.249147 4 6 0 0.731919 -1.190964 0.503736 5 1 0 -2.338437 2.281406 0.004621 6 1 0 0.713198 1.639707 1.420464 7 6 0 -2.160350 1.206743 0.021674 8 6 0 -1.707553 -1.556762 0.040761 9 1 0 0.837791 -2.263197 0.256288 10 6 0 -2.994768 -1.058126 -0.167724 11 6 0 -3.223630 0.322406 -0.173680 12 1 0 -1.538145 -2.631779 0.046971 13 1 0 -3.823895 -1.746671 -0.326065 14 1 0 -4.228973 0.707190 -0.335373 15 16 0 2.009100 -0.270349 -0.454181 16 8 0 1.325105 1.264235 -0.536930 17 8 0 3.163460 -0.250299 0.445462 18 1 0 0.078963 2.688785 0.097398 19 1 0 0.975862 -1.127220 1.586577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502507 0.000000 3 C 2.505506 1.409273 0.000000 4 C 2.869227 2.502147 1.482558 0.000000 5 H 2.744989 2.161576 3.421168 4.661926 0.000000 6 H 1.106717 2.181517 2.923490 2.975473 3.424743 7 C 2.529326 1.400040 2.433407 3.787690 1.089453 8 C 3.796146 2.429771 1.404324 2.509816 3.889839 9 H 3.945824 3.431460 2.165547 1.105496 5.550241 10 C 4.300113 2.798614 2.427208 3.789024 3.407778 11 C 3.808555 2.423683 2.806688 4.289003 2.157090 12 H 4.668078 3.418304 2.164689 2.727228 4.978117 13 H 5.389314 3.887932 3.413401 4.663992 4.305966 14 H 4.684809 3.409937 3.895224 5.377503 2.483522 15 S 2.700248 3.117170 2.765344 1.842913 5.061919 16 O 1.432606 2.387988 2.866905 2.731824 3.840501 17 O 3.431030 4.149754 3.826683 2.607803 6.072457 18 H 1.108700 2.193291 3.442102 3.955239 2.453240 19 H 3.091475 2.935467 2.141575 1.111808 5.010578 6 7 8 9 10 6 H 0.000000 7 C 3.225112 0.000000 8 C 4.240404 2.800419 0.000000 9 H 4.074737 4.591772 2.650336 0.000000 10 C 4.852799 2.421106 1.396075 4.039863 0.000000 11 C 4.446930 1.396702 2.423994 4.833772 1.399387 12 H 5.020022 3.888705 1.088302 2.413450 2.155047 13 H 5.924790 3.407486 2.156277 4.726230 1.089320 14 H 5.327064 2.157832 3.409474 5.902996 2.160488 15 S 2.973545 4.448881 3.964004 2.418299 5.073593 16 O 2.084899 3.530402 4.181957 3.648211 4.918433 17 O 3.244462 5.535839 5.059386 3.081603 6.241182 18 H 1.803697 2.686392 4.606464 5.012303 4.853602 19 H 2.784325 4.210953 3.126463 1.754758 4.341457 11 12 13 14 15 11 C 0.000000 12 H 3.408337 0.000000 13 H 2.159774 2.479360 0.000000 14 H 1.088540 4.305282 2.487088 0.000000 15 S 5.273660 4.290740 6.018286 6.315319 0.000000 16 O 4.659397 4.870120 5.968436 5.585581 1.682155 17 O 6.442533 5.285388 7.187316 7.494968 1.463662 18 H 4.071897 5.561113 5.923250 4.761546 3.575771 19 H 4.778666 3.309730 5.203805 5.843736 2.442643 16 17 18 19 16 O 0.000000 17 O 2.576520 0.000000 18 H 1.996142 4.274749 0.000000 19 H 3.217190 2.618534 4.193325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162605 0.6910799 0.5688153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634846312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788297206184E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020122 -0.000025367 -0.000117817 2 6 -0.000011285 -0.000012395 -0.000048316 3 6 -0.000000966 -0.000018894 -0.000105684 4 6 0.000018439 -0.000094098 -0.000173354 5 1 0.000005428 -0.000005263 0.000013484 6 1 0.000003990 0.000001166 -0.000013595 7 6 0.000018076 -0.000009432 0.000096158 8 6 -0.000056501 0.000018524 -0.000065072 9 1 -0.000004679 0.000038592 -0.000023649 10 6 -0.000021692 0.000027442 0.000077851 11 6 -0.000022779 0.000023566 0.000159349 12 1 -0.000008109 0.000006713 -0.000011102 13 1 0.000000001 0.000004619 0.000010767 14 1 0.000013906 -0.000003030 0.000025738 15 16 0.000305344 0.000007970 0.000177712 16 8 -0.000002606 -0.000091715 -0.000182536 17 8 -0.000247198 0.000159721 0.000248560 18 1 0.000001707 -0.000004048 -0.000012133 19 1 -0.000011198 -0.000024069 -0.000056361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305344 RMS 0.000088090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072544150 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 13.98283 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304881 1.642562 0.384116 2 6 0 -0.865904 0.713417 0.231308 3 6 0 -0.634528 -0.676597 0.241205 4 6 0 0.731364 -1.196941 0.490187 5 1 0 -2.337477 2.281983 0.015557 6 1 0 0.717410 1.641009 1.411108 7 6 0 -2.160327 1.207100 0.028361 8 6 0 -1.709916 -1.556470 0.036381 9 1 0 0.835043 -2.266469 0.230096 10 6 0 -2.998005 -1.056261 -0.162267 11 6 0 -3.225789 0.324483 -0.162202 12 1 0 -1.541497 -2.631669 0.038148 13 1 0 -3.828695 -1.743640 -0.317404 14 1 0 -4.231894 0.710638 -0.315603 15 16 0 2.015245 -0.270059 -0.452274 16 8 0 1.324363 1.260146 -0.546974 17 8 0 3.156692 -0.241672 0.463857 18 1 0 0.080063 2.686753 0.086891 19 1 0 0.973107 -1.146531 1.574429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502464 0.000000 3 C 2.506274 1.409173 0.000000 4 C 2.873310 2.503547 1.482704 0.000000 5 H 2.743492 2.161591 3.421132 4.663257 0.000000 6 H 1.106750 2.181568 2.927065 2.983664 3.419173 7 C 2.528525 1.400158 2.433449 3.788742 1.089459 8 C 3.796595 2.429555 1.404489 2.508994 3.889472 9 H 3.947825 3.431172 2.165054 1.105571 5.549714 10 C 4.300144 2.798663 2.427541 3.788625 3.407608 11 C 3.808074 2.423876 2.807050 4.289452 2.156966 12 H 4.668818 3.418090 2.164748 2.725561 4.977758 13 H 5.389336 3.887974 3.413696 4.663177 4.305837 14 H 4.684060 3.410133 3.895573 5.377925 2.483467 15 S 2.698705 3.120181 2.769023 1.842741 5.067344 16 O 1.432660 2.387866 2.865214 2.732146 3.843132 17 O 3.418994 4.140959 3.822575 2.606808 6.062647 18 H 1.108702 2.193117 3.441885 3.958524 2.452228 19 H 3.105222 2.940296 2.140751 1.112008 5.014455 6 7 8 9 10 6 H 0.000000 7 C 3.222055 0.000000 8 C 4.243308 2.800045 0.000000 9 H 4.083750 4.591146 2.649234 0.000000 10 C 4.853358 2.420918 1.396010 4.038664 0.000000 11 C 4.444925 1.396616 2.423899 4.832937 1.399407 12 H 5.024287 3.888341 1.088311 2.412085 2.154877 13 H 5.925426 3.407325 2.156251 4.724781 1.089313 14 H 5.323789 2.157817 3.409405 5.902101 2.160538 15 S 2.967953 4.455155 3.971205 2.417470 5.082804 16 O 2.085074 3.532264 4.180966 3.644212 4.919005 17 O 3.223641 5.528045 5.059180 3.089418 6.239862 18 H 1.803702 2.685544 4.605596 5.012475 4.852498 19 H 2.804003 4.212874 3.119656 1.755151 4.335204 11 12 13 14 15 11 C 0.000000 12 H 3.408198 0.000000 13 H 2.159795 2.479171 0.000000 14 H 1.088529 4.305159 2.487177 0.000000 15 S 5.282618 4.297457 6.028372 6.325124 0.000000 16 O 4.661265 4.868444 5.969040 5.588156 1.681610 17 O 6.438054 5.288317 7.187621 7.490370 1.463899 18 H 4.070752 5.560346 5.922011 4.760252 3.574683 19 H 4.776033 3.299853 5.195466 5.840662 2.441675 16 17 18 19 16 O 0.000000 17 O 2.575784 0.000000 18 H 1.996315 4.264202 0.000000 19 H 3.227355 2.611547 4.207654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185883 0.6905640 0.5684867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666564728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\EXOIRCPM6.chk" B after Tr= -0.000115 -0.000167 -0.000314 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788700935909E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015569 -0.000021069 -0.000099123 2 6 -0.000013202 -0.000009293 -0.000042099 3 6 -0.000000006 -0.000016223 -0.000087192 4 6 0.000020305 -0.000081541 -0.000144041 5 1 0.000005340 -0.000005292 0.000011052 6 1 0.000002930 0.000001224 -0.000011659 7 6 0.000019411 -0.000011129 0.000078856 8 6 -0.000050322 0.000018003 -0.000052761 9 1 -0.000004183 0.000041833 -0.000018193 10 6 -0.000012710 0.000021890 0.000067018 11 6 -0.000015527 0.000018371 0.000132617 12 1 -0.000007384 0.000006515 -0.000009056 13 1 0.000001237 0.000003989 0.000009363 14 1 0.000014671 -0.000003702 0.000021731 15 16 0.000261854 0.000007628 0.000170901 16 8 0.000003537 -0.000076874 -0.000148031 17 8 -0.000231989 0.000129803 0.000187727 18 1 0.000001436 -0.000003802 -0.000010352 19 1 -0.000010965 -0.000020331 -0.000056758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261854 RMS 0.000075247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.088845444 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 14.25195 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001363 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25195 2 -0.07510 -13.98283 3 -0.07505 -13.71372 4 -0.07500 -13.44461 5 -0.07494 -13.17550 6 -0.07486 -12.90639 7 -0.07478 -12.63728 8 -0.07470 -12.36817 9 -0.07460 -12.09906 10 -0.07450 -11.82995 11 -0.07438 -11.56084 12 -0.07426 -11.29173 13 -0.07413 -11.02262 14 -0.07399 -10.75352 15 -0.07385 -10.48441 16 -0.07369 -10.21532 17 -0.07353 -9.94623 18 -0.07336 -9.67714 19 -0.07317 -9.40807 20 -0.07298 -9.13900 21 -0.07278 -8.86994 22 -0.07256 -8.60089 23 -0.07233 -8.33186 24 -0.07209 -8.06283 25 -0.07183 -7.79382 26 -0.07155 -7.52485 27 -0.07125 -7.25592 28 -0.07092 -6.98707 29 -0.07055 -6.71832 30 -0.07014 -6.44965 31 -0.06966 -6.18099 32 -0.06910 -5.91230 33 -0.06844 -5.64354 34 -0.06766 -5.37479 35 -0.06673 -5.10613 36 -0.06562 -4.83774 37 -0.06425 -4.56965 38 -0.06252 -4.30159 39 -0.06029 -4.03358 40 -0.05739 -3.76568 41 -0.05364 -3.49736 42 -0.04895 -3.22860 43 -0.04343 -2.95963 44 -0.03731 -2.69059 45 -0.03087 -2.42151 46 -0.02444 -2.15242 47 -0.01832 -1.88333 48 -0.01285 -1.61424 49 -0.00828 -1.34516 50 -0.00478 -1.07608 51 -0.00237 -0.80703 52 -0.00092 -0.53800 53 -0.00020 -0.26902 54 0.00000 0.00000 55 -0.00015 0.26900 56 -0.00050 0.53802 57 -0.00098 0.80707 58 -0.00151 1.07613 59 -0.00207 1.34520 60 -0.00262 1.61428 61 -0.00315 1.88336 62 -0.00365 2.15243 63 -0.00411 2.42152 64 -0.00454 2.69060 65 -0.00494 2.95969 66 -0.00530 3.22878 67 -0.00564 3.49788 68 -0.00595 3.76698 69 -0.00623 4.03608 70 -0.00649 4.30518 71 -0.00673 4.57428 72 -0.00695 4.84339 73 -0.00715 5.11250 74 -0.00734 5.38160 75 -0.00752 5.65071 76 -0.00768 5.91982 77 -0.00783 6.18893 78 -0.00798 6.45804 79 -0.00811 6.72716 80 -0.00823 6.99627 81 -0.00835 7.26538 82 -0.00845 7.53449 83 -0.00855 7.80359 84 -0.00865 8.07269 85 -0.00874 8.34179 86 -0.00882 8.61089 87 -0.00889 8.87998 88 -0.00897 9.14907 89 -0.00904 9.41816 90 -0.00910 9.68724 91 -0.00916 9.95633 92 -0.00922 10.22542 93 -0.00928 10.49451 94 -0.00933 10.76360 95 -0.00938 11.03270 96 -0.00943 11.30179 97 -0.00947 11.57088 98 -0.00952 11.83997 99 -0.00956 12.10905 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304881 1.642562 0.384116 2 6 0 -0.865904 0.713417 0.231308 3 6 0 -0.634528 -0.676597 0.241205 4 6 0 0.731364 -1.196941 0.490187 5 1 0 -2.337477 2.281983 0.015557 6 1 0 0.717410 1.641009 1.411108 7 6 0 -2.160327 1.207100 0.028361 8 6 0 -1.709916 -1.556470 0.036381 9 1 0 0.835043 -2.266469 0.230096 10 6 0 -2.998005 -1.056261 -0.162267 11 6 0 -3.225789 0.324483 -0.162202 12 1 0 -1.541497 -2.631669 0.038148 13 1 0 -3.828695 -1.743640 -0.317404 14 1 0 -4.231894 0.710638 -0.315603 15 16 0 2.015245 -0.270059 -0.452274 16 8 0 1.324363 1.260146 -0.546974 17 8 0 3.156692 -0.241672 0.463857 18 1 0 0.080063 2.686753 0.086891 19 1 0 0.973107 -1.146531 1.574429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502464 0.000000 3 C 2.506274 1.409173 0.000000 4 C 2.873310 2.503547 1.482704 0.000000 5 H 2.743492 2.161591 3.421132 4.663257 0.000000 6 H 1.106750 2.181568 2.927065 2.983664 3.419173 7 C 2.528525 1.400158 2.433449 3.788742 1.089459 8 C 3.796595 2.429555 1.404489 2.508994 3.889472 9 H 3.947825 3.431172 2.165054 1.105571 5.549714 10 C 4.300144 2.798663 2.427541 3.788625 3.407608 11 C 3.808074 2.423876 2.807050 4.289452 2.156966 12 H 4.668818 3.418090 2.164748 2.725561 4.977758 13 H 5.389336 3.887974 3.413696 4.663177 4.305837 14 H 4.684060 3.410133 3.895573 5.377925 2.483467 15 S 2.698705 3.120181 2.769023 1.842741 5.067344 16 O 1.432660 2.387866 2.865214 2.732146 3.843132 17 O 3.418994 4.140959 3.822575 2.606808 6.062647 18 H 1.108702 2.193117 3.441885 3.958524 2.452228 19 H 3.105222 2.940296 2.140751 1.112008 5.014455 6 7 8 9 10 6 H 0.000000 7 C 3.222055 0.000000 8 C 4.243308 2.800045 0.000000 9 H 4.083750 4.591146 2.649234 0.000000 10 C 4.853358 2.420918 1.396010 4.038664 0.000000 11 C 4.444925 1.396616 2.423899 4.832937 1.399407 12 H 5.024287 3.888341 1.088311 2.412085 2.154877 13 H 5.925426 3.407325 2.156251 4.724781 1.089313 14 H 5.323789 2.157817 3.409405 5.902101 2.160538 15 S 2.967953 4.455155 3.971205 2.417470 5.082804 16 O 2.085074 3.532264 4.180966 3.644212 4.919005 17 O 3.223641 5.528045 5.059180 3.089418 6.239862 18 H 1.803702 2.685544 4.605596 5.012475 4.852498 19 H 2.804003 4.212874 3.119656 1.755151 4.335204 11 12 13 14 15 11 C 0.000000 12 H 3.408198 0.000000 13 H 2.159795 2.479171 0.000000 14 H 1.088529 4.305159 2.487177 0.000000 15 S 5.282618 4.297457 6.028372 6.325124 0.000000 16 O 4.661265 4.868444 5.969040 5.588156 1.681610 17 O 6.438054 5.288317 7.187621 7.490370 1.463899 18 H 4.070752 5.560346 5.922011 4.760252 3.574683 19 H 4.776033 3.299853 5.195466 5.840662 2.441675 16 17 18 19 16 O 0.000000 17 O 2.575784 0.000000 18 H 1.996315 4.264202 0.000000 19 H 3.227355 2.611547 4.207654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185883 0.6905640 0.5684867 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00409 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12337 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102358 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907031 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611400 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850883 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863613 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.123425 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206672 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.810684 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.110837 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167085 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846065 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848977 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779395 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562172 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699587 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845721 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792101 Mulliken charges: 1 1 C -0.018008 2 C -0.102358 3 C 0.092969 4 C -0.611400 5 H 0.149117 6 H 0.136387 7 C -0.123425 8 C -0.206672 9 H 0.189316 10 C -0.110837 11 C -0.167085 12 H 0.153935 13 H 0.146015 14 H 0.151023 15 S 1.220605 16 O -0.562172 17 O -0.699587 18 H 0.154279 19 H 0.207899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272658 2 C -0.102358 3 C 0.092969 4 C -0.214185 7 C 0.025691 8 C -0.052737 10 C 0.035178 11 C -0.016062 15 S 1.220605 16 O -0.562172 17 O -0.699587 APT charges: 1 1 C -0.018008 2 C -0.102358 3 C 0.092969 4 C -0.611400 5 H 0.149117 6 H 0.136387 7 C -0.123425 8 C -0.206672 9 H 0.189316 10 C -0.110837 11 C -0.167085 12 H 0.153935 13 H 0.146015 14 H 0.151023 15 S 1.220605 16 O -0.562172 17 O -0.699587 18 H 0.154279 19 H 0.207899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.272658 2 C -0.102358 3 C 0.092969 4 C -0.214185 7 C 0.025691 8 C -0.052737 10 C 0.035178 11 C -0.016062 15 S 1.220605 16 O -0.562172 17 O -0.699587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0457 Y= -0.9982 Z= -0.6124 Tot= 4.2117 N-N= 3.410666564728D+02 E-N=-6.103374455246D+02 KE=-3.436848308853D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.398 -5.620 95.100 11.360 -2.440 30.588 This type of calculation cannot be archived. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 26 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:12:44 2017.