Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13472. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65605 0.72996 -0.64525 C -0.65602 -0.72989 -0.64528 C -1.80159 -1.4136 -0.05882 C -2.8528 -0.72405 0.44642 C -2.85284 0.72393 0.44646 C -1.80167 1.41356 -0.05874 H -1.78382 -2.50334 -0.059 H -3.71954 -1.23192 0.86823 H -3.7196 1.23173 0.8683 H -1.78396 2.50331 -0.05887 C 0.48523 -1.41312 -0.99088 H 1.17757 -1.09213 -1.7634 H 0.60165 -2.4655 -0.75847 C 0.48513 1.41328 -0.99082 H 0.60151 2.46564 -0.75832 H 1.17756 1.09235 -1.76328 O 3.12573 -0.00001 -0.18043 O 1.42178 -0.00001 1.74025 S 1.81076 -0.00003 0.37048 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 -0.656049 0.729955 -0.645245 2 6 0 -0.656015 -0.729890 -0.645282 3 6 0 -1.801590 -1.413597 -0.058823 4 6 0 -2.852800 -0.724051 0.446422 5 6 0 -2.852838 0.723932 0.446463 6 6 0 -1.801668 1.413564 -0.058743 7 1 0 -1.783815 -2.503343 -0.059004 8 1 0 -3.719535 -1.231922 0.868229 9 1 0 -3.719601 1.231732 0.868299 10 1 0 -1.783955 2.503311 -0.058867 11 6 0 0.485227 -1.413124 -0.990881 12 1 0 1.177569 -1.092126 -1.763403 13 1 0 0.601648 -2.465501 -0.758470 14 6 0 0.485126 1.413283 -0.990824 15 1 0 0.601508 2.465641 -0.758323 16 1 0 1.177561 1.092354 -1.763281 17 8 0 3.125730 -0.000006 -0.180434 18 8 0 1.421779 -0.000006 1.740253 19 16 0 1.810761 -0.000030 0.370484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459845 0.000000 3 C 2.500194 1.457303 0.000000 4 C 2.851593 2.453103 1.354913 0.000000 5 C 2.453109 2.851585 2.435050 1.447983 0.000000 6 C 1.457309 2.500189 2.827161 2.435050 1.354911 7 H 3.474155 2.181924 1.089891 2.136367 3.437093 8 H 3.940116 3.453680 2.137977 1.089534 2.180462 9 H 3.453686 3.940108 3.396482 2.180461 1.089534 10 H 2.181926 3.474150 3.916948 3.437094 2.136366 11 C 2.452501 1.374293 2.469466 3.699066 4.216117 12 H 2.816454 2.177944 3.447365 4.611147 4.942242 13 H 3.435922 2.146363 2.715062 4.051867 4.853640 14 C 1.374279 2.452507 3.753525 4.216115 3.699054 15 H 2.146356 3.435922 4.616564 4.853637 4.051860 16 H 2.177949 2.816469 4.249742 4.942259 4.611162 17 O 3.879529 3.879486 5.127525 6.054751 6.054780 18 O 3.246662 3.246650 3.952850 4.524408 4.524415 19 S 2.765815 2.765766 3.902763 4.720040 4.720069 6 7 8 9 10 6 C 0.000000 7 H 3.916948 0.000000 8 H 3.396482 2.494651 0.000000 9 H 2.137975 4.307893 2.463654 0.000000 10 H 1.089891 5.006654 4.307893 2.494649 0.000000 11 C 3.753523 2.684311 4.600994 5.303998 4.621288 12 H 4.249730 3.696797 5.561174 6.025649 4.960165 13 H 4.616567 2.486186 4.779172 5.915159 5.556045 14 C 2.469454 4.621292 5.303995 4.600981 2.684294 15 H 2.715057 5.556043 5.915155 4.779165 2.486180 16 H 3.447380 4.960176 6.025666 5.561190 3.696810 17 O 5.127596 5.512266 7.033844 7.033888 5.512384 18 O 3.952870 4.447455 5.358279 5.358290 4.447489 19 S 3.902836 4.401365 5.687660 5.687703 4.401482 11 12 13 14 15 11 C 0.000000 12 H 1.085895 0.000000 13 H 1.084005 1.796590 0.000000 14 C 2.826407 2.711721 3.887484 0.000000 15 H 3.887470 3.741622 4.931142 1.084001 0.000000 16 H 2.711706 2.184480 3.741611 1.085887 1.796579 17 O 3.102577 2.737489 3.575441 3.102726 3.575621 18 O 3.214518 3.678039 3.604844 3.214574 3.604877 19 S 2.367951 2.479330 2.969013 2.368105 2.969180 16 17 18 19 16 H 0.000000 17 O 2.737520 0.000000 18 O 3.677994 2.567584 0.000000 19 S 2.479354 1.425712 1.423929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052732 0.7011292 0.6546458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7123195627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173802080E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948779 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948808 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412619 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824298 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672867 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.659635 Mulliken charges: 1 1 C 0.051221 2 C 0.051192 3 C -0.172167 4 C -0.125514 5 C -0.125510 6 C -0.172172 7 H 0.155485 8 H 0.150227 9 H 0.150227 10 H 0.155487 11 C -0.412619 12 H 0.175704 13 H 0.165883 14 C -0.412630 15 H 0.165885 16 H 0.175702 17 O -0.672867 18 O -0.643899 19 S 1.340365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051192 3 C -0.016681 4 C 0.024713 5 C 0.024717 6 C -0.016686 11 C -0.071032 14 C -0.071043 17 O -0.672867 18 O -0.643899 19 S 1.340365 APT charges: 1 1 C 0.051221 2 C 0.051192 3 C -0.172167 4 C -0.125514 5 C -0.125510 6 C -0.172172 7 H 0.155485 8 H 0.150227 9 H 0.150227 10 H 0.155487 11 C -0.412619 12 H 0.175704 13 H 0.165883 14 C -0.412630 15 H 0.165885 16 H 0.175702 17 O -0.672867 18 O -0.643899 19 S 1.340365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051192 3 C -0.016681 4 C 0.024713 5 C 0.024717 6 C -0.016686 11 C -0.071032 14 C -0.071043 17 O -0.672867 18 O -0.643899 19 S 1.340365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0002 Z= -1.9529 Tot= 3.7678 N-N= 3.377123195627D+02 E-N=-6.035235390386D+02 KE=-3.434126991940D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.001 83.333 -27.282 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002144 0.000005486 -0.000002953 2 6 0.000010278 -0.000007869 -0.000005003 3 6 -0.000002865 0.000000219 0.000002931 4 6 0.000001973 -0.000003808 -0.000000616 5 6 0.000001021 0.000003245 -0.000000296 6 6 -0.000001884 0.000000190 0.000001559 7 1 -0.000000204 -0.000000194 -0.000000320 8 1 -0.000000163 -0.000000058 -0.000000093 9 1 -0.000000115 0.000000075 0.000000004 10 1 -0.000000117 0.000000264 -0.000000113 11 6 -0.000015607 0.000000634 -0.000005728 12 1 0.000000847 -0.000000731 0.000002589 13 1 0.000001059 0.000001048 0.000001784 14 6 -0.000004925 -0.000001361 -0.000001288 15 1 -0.000000330 0.000000715 0.000000444 16 1 -0.000000060 0.000000197 -0.000000079 17 8 0.000002558 -0.000000568 -0.000000054 18 8 -0.000000177 -0.000001571 0.000003112 19 16 0.000006566 0.000004087 0.000004120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015607 RMS 0.000003515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701732 0.727157 -0.663467 2 6 0 -0.701698 -0.727091 -0.663504 3 6 0 -1.843922 -1.412917 -0.080303 4 6 0 -2.896740 -0.722864 0.426007 5 6 0 -2.896778 0.722747 0.426048 6 6 0 -1.844000 1.412886 -0.080223 7 1 0 -1.826424 -2.502531 -0.080335 8 1 0 -3.762628 -1.232328 0.847558 9 1 0 -3.762694 1.232140 0.847628 10 1 0 -1.826564 2.502501 -0.080197 11 6 0 0.454000 -1.404433 -0.998373 12 1 0 1.125778 -1.095092 -1.794502 13 1 0 0.572313 -2.455168 -0.758677 14 6 0 0.453898 1.404594 -0.998319 15 1 0 0.572176 2.455307 -0.758529 16 1 0 1.125770 1.095320 -1.794383 17 8 0 3.080183 -0.000005 -0.198851 18 8 0 1.379287 -0.000006 1.716065 19 16 0 1.758972 -0.000028 0.341463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454248 0.000000 3 C 2.494914 1.454358 0.000000 4 C 2.847381 2.450563 1.356816 0.000000 5 C 2.450569 2.847372 2.434329 1.445611 0.000000 6 C 1.454364 2.494909 2.825804 2.434330 1.356814 7 H 3.469274 2.181120 1.089754 2.137562 3.435768 8 H 3.935971 3.450777 2.138919 1.089505 2.179377 9 H 3.450784 3.935962 3.396921 2.179376 1.089505 10 H 2.181123 3.469270 3.915457 3.435768 2.137561 11 C 2.447765 1.380785 2.474544 3.704167 4.216821 12 H 2.817734 2.180425 3.443633 4.609758 4.941289 13 H 3.429205 2.149049 2.717475 4.054464 4.851526 14 C 1.380770 2.447771 3.749813 4.216818 3.704155 15 H 2.149042 3.429204 4.610930 4.851523 4.054458 16 H 2.180431 2.817749 4.248341 4.941307 4.609774 17 O 3.879113 3.879070 5.124177 6.052816 6.052845 18 O 3.243699 3.243687 3.951245 4.524509 4.524517 19 S 2.755676 2.755627 3.892941 4.712250 4.712278 6 7 8 9 10 6 C 0.000000 7 H 3.915457 0.000000 8 H 3.396921 2.494652 0.000000 9 H 2.138917 4.307902 2.464468 0.000000 10 H 1.089754 5.005032 4.307902 2.494650 0.000000 11 C 3.749812 2.692387 4.606195 5.304691 4.616075 12 H 4.248328 3.692526 5.558402 6.024452 4.959621 13 H 4.610934 2.493257 4.781950 5.913437 5.549182 14 C 2.474531 4.616079 5.304688 4.606182 2.692369 15 H 2.717470 5.549179 5.913433 4.781943 2.493253 16 H 3.443651 4.959632 6.024470 5.558420 3.692542 17 O 5.124248 5.509217 7.031192 7.031236 5.509336 18 O 3.951265 4.445928 5.358379 5.358390 4.445962 19 S 3.893014 4.392664 5.680032 5.680074 4.392780 11 12 13 14 15 11 C 0.000000 12 H 1.086646 0.000000 13 H 1.084202 1.796959 0.000000 14 C 2.809027 2.708092 3.869006 0.000000 15 H 3.868990 3.739659 4.910475 1.084199 0.000000 16 H 2.708076 2.190412 3.739648 1.086638 1.796949 17 O 3.083584 2.750457 3.553961 3.083735 3.554139 18 O 3.193235 3.686131 3.578180 3.193294 3.578213 19 S 2.338903 2.482428 2.940438 2.339059 2.940602 16 17 18 19 16 H 0.000000 17 O 2.750489 0.000000 18 O 3.686089 2.561240 0.000000 19 S 2.482453 1.427424 1.426075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207292 0.7029828 0.6560988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0032277121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.082134 0.000002 -0.037861 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.370011919614E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.11D-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 -0.001045793 -0.000966923 0.000635390 2 6 -0.001037707 0.000964426 0.000633456 3 6 0.000520159 0.000139693 -0.000490197 4 6 -0.000229155 0.000523387 -0.000003436 5 6 -0.000230053 -0.000523977 -0.000003130 6 6 0.000521183 -0.000139241 -0.000491531 7 1 0.000018022 0.000016450 -0.000015861 8 1 0.000014806 -0.000004693 -0.000004578 9 1 0.000014852 0.000004712 -0.000004479 10 1 0.000018115 -0.000016381 -0.000015652 11 6 0.003538844 0.002004671 0.002768928 12 1 -0.000362588 -0.000212949 -0.000125314 13 1 0.000222380 0.000203743 0.000296229 14 6 0.003549359 -0.002005363 0.002772798 15 1 0.000221047 -0.000202051 0.000294909 16 1 -0.000363514 0.000212377 -0.000128065 17 8 -0.000664163 -0.000000649 0.000507161 18 8 0.000315558 -0.000001790 -0.001235539 19 16 -0.005021351 0.000004560 -0.005391087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391087 RMS 0.001404382 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055057907 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 -0.704701 0.723841 -0.661222 2 6 0 -0.704664 -0.723777 -0.661261 3 6 0 -1.842457 -1.412162 -0.082007 4 6 0 -2.897353 -0.721249 0.425839 5 6 0 -2.897392 0.721132 0.425880 6 6 0 -1.842534 1.412132 -0.081929 7 1 0 -1.825450 -2.501611 -0.081290 8 1 0 -3.761970 -1.232775 0.847385 9 1 0 -3.762036 1.232587 0.847457 10 1 0 -1.825588 2.501581 -0.081150 11 6 0 0.467105 -1.395605 -0.986168 12 1 0 1.114976 -1.100547 -1.807539 13 1 0 0.584203 -2.445597 -0.741978 14 6 0 0.467018 1.395754 -0.986104 15 1 0 0.584067 2.445734 -0.741847 16 1 0 1.114948 1.100759 -1.807446 17 8 0 3.078186 -0.000007 -0.197245 18 8 0 1.380318 -0.000012 1.712311 19 16 0 1.751030 -0.000019 0.332935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447618 0.000000 3 C 2.488471 1.450510 0.000000 4 C 2.842132 2.447381 1.359440 0.000000 5 C 2.447385 2.842127 2.433471 1.442381 0.000000 6 C 1.450514 2.488469 2.824294 2.433471 1.359439 7 H 3.463516 2.180189 1.089582 2.139122 3.433999 8 H 3.930794 3.447058 2.140206 1.089460 2.177823 9 H 3.447061 3.930790 3.397556 2.177823 1.089460 10 H 2.180190 3.463514 3.913780 3.434000 2.139122 11 C 2.443516 1.389230 2.480293 3.710538 4.218328 12 H 2.820223 2.183346 3.438163 4.607670 4.940219 13 H 3.422445 2.152291 2.718864 4.056896 4.849078 14 C 1.389223 2.443517 3.746393 4.218327 3.710535 15 H 2.152286 3.422444 4.605081 4.849078 4.056894 16 H 2.183350 2.820224 4.247135 4.940226 4.607682 17 O 3.879364 3.879318 5.120565 6.051073 6.051103 18 O 3.241131 3.241116 3.949687 4.524783 4.524793 19 S 2.746441 2.746395 3.883230 4.704920 4.704946 6 7 8 9 10 6 C 0.000000 7 H 3.913780 0.000000 8 H 3.397556 2.494492 0.000000 9 H 2.140205 4.307803 2.465362 0.000000 10 H 1.089582 5.003192 4.307804 2.494492 0.000000 11 C 3.746394 2.701456 4.612321 5.306147 4.611242 12 H 4.247134 3.686329 5.554341 6.023102 4.960106 13 H 4.605083 2.499215 4.783955 5.911440 5.542414 14 C 2.480289 4.611243 5.306146 4.612317 2.701451 15 H 2.718864 5.542412 5.911440 4.783954 2.499214 16 H 3.438178 4.960104 6.023109 5.554355 3.686346 17 O 5.120637 5.506098 7.028421 7.028465 5.506216 18 O 3.949712 4.444317 5.358258 5.358272 4.444356 19 S 3.883296 4.384148 5.672523 5.672561 4.384252 11 12 13 14 15 11 C 0.000000 12 H 1.086943 0.000000 13 H 1.084354 1.796190 0.000000 14 C 2.791359 2.706681 3.850884 0.000000 15 H 3.850878 3.740812 4.891331 1.084352 0.000000 16 H 2.706665 2.201307 3.740796 1.086940 1.796189 17 O 3.063958 2.767386 3.535194 3.064089 3.535374 18 O 3.172291 3.697422 3.555027 3.172337 3.555078 19 S 2.310012 2.489449 2.915094 2.310137 2.915247 16 17 18 19 16 H 0.000000 17 O 2.767443 0.000000 18 O 3.697406 2.555222 0.000000 19 S 2.489487 1.429137 1.428323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359990 0.7046891 0.6575095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2775244058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 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) = 0.263615681655E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002108442 -0.001976328 0.001447095 2 6 -0.002108448 0.001975596 0.001446868 3 6 0.001056524 0.000385432 -0.001119885 4 6 -0.000484559 0.001129442 -0.000036075 5 6 -0.000484376 -0.001129412 -0.000036226 6 6 0.001056796 -0.000385412 -0.001119995 7 1 0.000045884 0.000042683 -0.000039207 8 1 0.000035984 -0.000017573 -0.000004001 9 1 0.000035986 0.000017585 -0.000004020 10 1 0.000045920 -0.000042688 -0.000039221 11 6 0.007996232 0.004961040 0.006701856 12 1 -0.000713395 -0.000392770 -0.000447646 13 1 0.000536363 0.000453516 0.000726072 14 6 0.007998425 -0.004963114 0.006701736 15 1 0.000536669 -0.000453674 0.000726124 16 1 -0.000713858 0.000392676 -0.000447446 17 8 -0.001568710 -0.000000373 0.001177360 18 8 0.000749623 -0.000001527 -0.002867501 19 16 -0.011912621 0.000004898 -0.012765889 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765889 RMS 0.003290683 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 = 0.000005561 at pt 69 Maximum DWI gradient std dev = 0.025482433 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 -0.708105 0.720480 -0.658730 2 6 0 -0.708069 -0.720417 -0.658769 3 6 0 -1.840812 -1.411430 -0.083911 4 6 0 -2.898114 -0.719371 0.425733 5 6 0 -2.898152 0.719253 0.425774 6 6 0 -1.840890 1.411399 -0.083832 7 1 0 -1.824505 -2.500702 -0.082071 8 1 0 -3.761214 -1.233240 0.847392 9 1 0 -3.761280 1.233052 0.847463 10 1 0 -1.824641 2.500672 -0.081932 11 6 0 0.480645 -1.386843 -0.974202 12 1 0 1.102895 -1.107332 -1.820808 13 1 0 0.595093 -2.436566 -0.726884 14 6 0 0.480561 1.386989 -0.974138 15 1 0 0.594962 2.436699 -0.726751 16 1 0 1.102865 1.107541 -1.820719 17 8 0 3.076146 -0.000008 -0.195735 18 8 0 1.381276 -0.000013 1.708630 19 16 0 1.743265 -0.000016 0.324610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481630 1.446053 0.000000 4 C 2.836436 2.443858 1.362560 0.000000 5 C 2.443861 2.836432 2.432603 1.438624 0.000000 6 C 1.446056 2.481628 2.822830 2.432604 1.362559 7 H 3.457586 2.179087 1.089395 2.140944 3.432016 8 H 3.925163 3.442848 2.141733 1.089404 2.175975 9 H 3.442851 3.925159 3.398373 2.175975 1.089404 10 H 2.179089 3.457584 3.912136 3.432017 2.140944 11 C 2.439971 1.398807 2.486440 3.717707 4.220407 12 H 2.823303 2.186236 3.431428 4.604946 4.938817 13 H 3.416125 2.155931 2.719917 4.059529 4.846707 14 C 1.398800 2.439971 3.743318 4.220406 3.717704 15 H 2.155926 3.416123 4.599385 4.846708 4.059530 16 H 2.186240 2.823303 4.245816 4.938824 4.604957 17 O 3.879951 3.879906 5.116747 6.049420 6.049450 18 O 3.238675 3.238660 3.948057 4.525094 4.525104 19 S 2.737753 2.737709 3.873576 4.697882 4.697908 6 7 8 9 10 6 C 0.000000 7 H 3.912136 0.000000 8 H 3.398374 2.494234 0.000000 9 H 2.141733 4.307673 2.466292 0.000000 10 H 1.089395 5.001373 4.307674 2.494234 0.000000 11 C 3.743319 2.711142 4.619000 5.308129 4.606870 12 H 4.245816 3.678907 5.549297 6.021401 4.961032 13 H 4.599387 2.504865 4.785786 5.909539 5.536009 14 C 2.486437 4.606870 5.308128 4.618997 2.711139 15 H 2.719919 5.536006 5.909540 4.785788 2.504869 16 H 3.431442 4.961028 6.021407 5.549311 3.678925 17 O 5.116818 5.502978 7.025558 7.025602 5.503096 18 O 3.948083 4.442644 5.357965 5.357979 4.442685 19 S 3.873640 4.375820 5.665107 5.665144 4.375920 11 12 13 14 15 11 C 0.000000 12 H 1.087228 0.000000 13 H 1.084520 1.794826 0.000000 14 C 2.773832 2.706619 3.833253 0.000000 15 H 3.833246 3.743676 4.873266 1.084518 0.000000 16 H 2.706603 2.214872 3.743661 1.087223 1.794824 17 O 3.044002 2.785812 3.517750 3.044131 3.517924 18 O 3.151511 3.709526 3.533639 3.151557 3.533687 19 S 2.281318 2.497807 2.891490 2.281437 2.891634 16 17 18 19 16 H 0.000000 17 O 2.785870 0.000000 18 O 3.709514 2.549351 0.000000 19 S 2.497845 1.430849 1.430576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511200 0.7063225 0.6588744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5418699331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.610012256743E-03 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003434486 -0.003029089 0.002537940 2 6 -0.003434817 0.003028270 0.002537932 3 6 0.001727927 0.000671343 -0.001964380 4 6 -0.000843086 0.001954892 -0.000063223 5 6 -0.000842845 -0.001954879 -0.000063430 6 6 0.001728350 -0.000671299 -0.001964439 7 1 0.000077657 0.000073184 -0.000057497 8 1 0.000066524 -0.000036095 0.000006979 9 1 0.000066525 0.000036120 0.000006955 10 1 0.000077709 -0.000073197 -0.000057519 11 6 0.013392953 0.008525801 0.011344140 12 1 -0.001153648 -0.000664709 -0.000858322 13 1 0.000859285 0.000735398 0.001165450 14 6 0.013394468 -0.008527881 0.011343631 15 1 0.000859692 -0.000735711 0.001165614 16 1 -0.001153804 0.000664510 -0.000858540 17 8 -0.002718852 -0.000000279 0.001878455 18 8 0.001179918 -0.000001564 -0.004804327 19 16 -0.019849471 0.000005184 -0.021295420 ------------------------------------------------------------------- Cartesian Forces: Max 0.021295420 RMS 0.005514381 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 = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.010989854 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 -0.711640 0.717373 -0.656037 2 6 0 -0.711604 -0.717311 -0.656076 3 6 0 -1.839067 -1.410733 -0.085966 4 6 0 -2.898981 -0.717330 0.425654 5 6 0 -2.899019 0.717213 0.425694 6 6 0 -1.839144 1.410702 -0.085887 7 1 0 -1.823602 -2.499827 -0.082718 8 1 0 -3.760376 -1.233737 0.847547 9 1 0 -3.760441 1.233549 0.847618 10 1 0 -1.823738 2.499797 -0.082580 11 6 0 0.494403 -1.378041 -0.962339 12 1 0 1.090086 -1.115057 -1.833530 13 1 0 0.605422 -2.427822 -0.712776 14 6 0 0.494320 1.378185 -0.962276 15 1 0 0.605296 2.427952 -0.712641 16 1 0 1.090055 1.115264 -1.833443 17 8 0 3.074009 -0.000008 -0.194326 18 8 0 1.382149 -0.000014 1.704905 19 16 0 1.735611 -0.000015 0.316389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434684 0.000000 3 C 2.474856 1.441191 0.000000 4 C 2.830704 2.440236 1.366009 0.000000 5 C 2.440239 2.830700 2.431758 1.434543 0.000000 6 C 1.441194 2.474854 2.821436 2.431759 1.366008 7 H 3.451888 2.177760 1.089208 2.142937 3.429920 8 H 3.919488 3.438398 2.143409 1.089345 2.173960 9 H 3.438402 3.919484 3.399337 2.173959 1.089345 10 H 2.177762 3.451886 3.910562 3.429920 2.142937 11 C 2.437031 1.408835 2.492826 3.725334 4.222799 12 H 2.826749 2.188764 3.423644 4.601603 4.937030 13 H 3.410297 2.159542 2.720825 4.062345 4.844426 14 C 1.408827 2.437030 3.740412 4.222798 3.725331 15 H 2.159538 3.410294 4.593815 4.844427 4.062347 16 H 2.188769 2.826748 4.244302 4.937036 4.601614 17 O 3.880587 3.880542 5.112749 6.047771 6.047800 18 O 3.236146 3.236131 3.946337 4.525383 4.525394 19 S 2.729339 2.729297 3.863979 4.691047 4.691072 6 7 8 9 10 6 C 0.000000 7 H 3.910562 0.000000 8 H 3.399337 2.493887 0.000000 9 H 2.143408 4.307548 2.467286 0.000000 10 H 1.089208 4.999624 4.307549 2.493887 0.000000 11 C 3.740414 2.721265 4.625976 5.310372 4.602758 12 H 4.244303 3.670491 5.543396 6.019312 4.962194 13 H 4.593818 2.510441 4.787550 5.907727 5.529864 14 C 2.492824 4.602756 5.310370 4.625974 2.721263 15 H 2.720828 5.529860 5.907728 4.787554 2.510448 16 H 3.423659 4.962189 6.019318 5.543410 3.670510 17 O 5.112821 5.499831 7.022564 7.022608 5.499949 18 O 3.946364 4.440889 5.357489 5.357504 4.440931 19 S 3.864042 4.367647 5.657744 5.657780 4.367745 11 12 13 14 15 11 C 0.000000 12 H 1.087645 0.000000 13 H 1.084734 1.792858 0.000000 14 C 2.756226 2.707449 3.815794 0.000000 15 H 3.815787 3.747576 4.855774 1.084732 0.000000 16 H 2.707433 2.230322 3.747563 1.087639 1.792857 17 O 3.023771 2.804688 3.500999 3.023898 3.501169 18 O 3.130694 3.721444 3.513223 3.130739 3.513268 19 S 2.252709 2.506426 2.868929 2.252825 2.869065 16 17 18 19 16 H 0.000000 17 O 2.804748 0.000000 18 O 3.721434 2.543515 0.000000 19 S 2.506465 1.432529 1.432799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662407 0.7079272 0.6602099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8036169366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.246450209693E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 -0.004655144 -0.003723993 0.003771896 2 6 -0.004655439 0.003722968 0.003772040 3 6 0.002408119 0.000908442 -0.002886389 4 6 -0.001250252 0.002831161 -0.000104563 5 6 -0.001249960 -0.002831153 -0.000104812 6 6 0.002408637 -0.000908374 -0.002886428 7 1 0.000104376 0.000098893 -0.000068617 8 1 0.000101004 -0.000058303 0.000024782 9 1 0.000101019 0.000058326 0.000024750 10 1 0.000104439 -0.000098895 -0.000068638 11 6 0.018854091 0.012192848 0.016055907 12 1 -0.001601053 -0.000976935 -0.001203109 13 1 0.001175078 0.001011839 0.001578727 14 6 0.018855769 -0.012195232 0.016054912 15 1 0.001175574 -0.001012210 0.001578977 16 1 -0.001601245 0.000976724 -0.001203454 17 8 -0.004041123 -0.000000213 0.002482963 18 8 0.001502545 -0.000001635 -0.006936692 19 16 -0.027736434 0.000005743 -0.029882251 ------------------------------------------------------------------- Cartesian Forces: Max 0.029882251 RMS 0.007754473 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 = 0.000002983 at pt 13 Maximum DWI gradient std dev = 0.007489657 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 -0.715020 0.714738 -0.653182 2 6 0 -0.714985 -0.714677 -0.653221 3 6 0 -1.837310 -1.410090 -0.088116 4 6 0 -2.899911 -0.715233 0.425562 5 6 0 -2.899948 0.715115 0.425603 6 6 0 -1.837387 1.410059 -0.088038 7 1 0 -1.822760 -2.499014 -0.083267 8 1 0 -3.759476 -1.234278 0.847808 9 1 0 -3.759542 1.234091 0.847878 10 1 0 -1.822895 2.498984 -0.083129 11 6 0 0.508197 -1.369100 -0.950440 12 1 0 1.077048 -1.123370 -1.845072 13 1 0 0.615607 -2.419144 -0.699098 14 6 0 0.508115 1.369242 -0.950378 15 1 0 0.615486 2.419270 -0.698962 16 1 0 1.077016 1.123576 -1.844989 17 8 0 3.071723 -0.000008 -0.193007 18 8 0 1.382925 -0.000015 1.701020 19 16 0 1.727997 -0.000013 0.308165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429415 0.000000 3 C 2.468548 1.436160 0.000000 4 C 2.825288 2.436734 1.369603 0.000000 5 C 2.436737 2.825284 2.430968 1.430348 0.000000 6 C 1.436164 2.468546 2.820149 2.430968 1.369602 7 H 3.446751 2.176206 1.089032 2.145003 3.427814 8 H 3.914122 3.433948 2.145131 1.089290 2.171907 9 H 3.433952 3.914118 3.400405 2.171907 1.089290 10 H 2.176208 3.446750 3.909103 3.427815 2.145003 11 C 2.434544 1.418726 2.499337 3.733112 4.225269 12 H 2.830328 2.190644 3.415053 4.597669 4.934825 13 H 3.404981 2.162819 2.721818 4.065346 4.842279 14 C 1.418718 2.434542 3.737540 4.225268 3.733109 15 H 2.162815 3.404977 4.588391 4.842280 4.065349 16 H 2.190649 2.830326 4.242565 4.934831 4.597681 17 O 3.880985 3.880941 5.108614 6.046039 6.046068 18 O 3.233344 3.233329 3.944519 4.525595 4.525606 19 S 2.720917 2.720876 3.854448 4.684319 4.684344 6 7 8 9 10 6 C 0.000000 7 H 3.909103 0.000000 8 H 3.400405 2.493457 0.000000 9 H 2.145131 4.307462 2.468369 0.000000 10 H 1.089032 4.997998 4.307463 2.493457 0.000000 11 C 3.737542 2.731676 4.633024 5.312640 4.598727 12 H 4.242566 3.661316 5.536775 6.016827 4.963423 13 H 4.588395 2.516200 4.789382 5.906030 5.523920 14 C 2.499335 4.598724 5.312639 4.633022 2.731675 15 H 2.721822 5.523915 5.906031 4.789387 2.516209 16 H 3.415068 4.963418 6.016833 5.536789 3.661336 17 O 5.108685 5.496639 7.019402 7.019446 5.496756 18 O 3.944546 4.439042 5.356834 5.356850 4.439084 19 S 3.854509 4.359598 5.650397 5.650432 4.359694 11 12 13 14 15 11 C 0.000000 12 H 1.088274 0.000000 13 H 1.085036 1.790311 0.000000 14 C 2.738342 2.708741 3.798232 0.000000 15 H 3.798223 3.751921 4.838414 1.085033 0.000000 16 H 2.708727 2.246946 3.751909 1.088268 1.790311 17 O 3.003296 2.823117 3.484373 3.003422 3.484537 18 O 3.109628 3.732326 3.493068 3.109674 3.493110 19 S 2.224050 2.514377 2.846784 2.224163 2.846913 16 17 18 19 16 H 0.000000 17 O 2.823179 0.000000 18 O 3.732320 2.537593 0.000000 19 S 2.514418 1.434146 1.434964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815174 0.7095456 0.6615325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0695681072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.651370074490E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005338561 -0.003810735 0.004953369 2 6 -0.005338763 0.003809574 0.004953615 3 6 0.002923713 0.001034109 -0.003703281 4 6 -0.001613981 0.003529994 -0.000190759 5 6 -0.001613629 -0.003530006 -0.000191038 6 6 0.002924313 -0.001034019 -0.003703341 7 1 0.000119113 0.000112743 -0.000074239 8 1 0.000132613 -0.000081115 0.000043271 9 1 0.000132625 0.000081143 0.000043243 10 1 0.000119186 -0.000112753 -0.000074259 11 6 0.023428029 0.015505921 0.020256728 12 1 -0.001951074 -0.001255679 -0.001364678 13 1 0.001470316 0.001259449 0.001947066 14 6 0.023430125 -0.015508799 0.020255500 15 1 0.001470892 -0.001259896 0.001947364 16 1 -0.001951351 0.001255492 -0.001365109 17 8 -0.005418140 -0.000000109 0.002906502 18 8 0.001651664 -0.000001655 -0.009113221 19 16 -0.034577089 0.000006339 -0.037526733 ------------------------------------------------------------------- Cartesian Forces: Max 0.037526733 RMS 0.009704862 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919396 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 -0.718038 0.712662 -0.650190 2 6 0 -0.718003 -0.712601 -0.650229 3 6 0 -1.835614 -1.409519 -0.090311 4 6 0 -2.900867 -0.713169 0.425425 5 6 0 -2.900904 0.713052 0.425465 6 6 0 -1.835690 1.409489 -0.090233 7 1 0 -1.822001 -2.498288 -0.083755 8 1 0 -3.758539 -1.234868 0.848133 9 1 0 -3.758605 1.234680 0.848204 10 1 0 -1.822136 2.498257 -0.083616 11 6 0 0.521887 -1.359969 -0.938413 12 1 0 1.064234 -1.131967 -1.854970 13 1 0 0.625947 -2.410383 -0.685441 14 6 0 0.521807 1.360110 -0.938351 15 1 0 0.625830 2.410506 -0.685302 16 1 0 1.064200 1.132171 -1.854890 17 8 0 3.069252 -0.000008 -0.191773 18 8 0 1.383598 -0.000016 1.696888 19 16 0 1.720378 -0.000012 0.299864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425263 0.000000 3 C 2.462944 1.431173 0.000000 4 C 2.820405 2.433500 1.373190 0.000000 5 C 2.433503 2.820401 2.430263 1.426221 0.000000 6 C 1.431176 2.462942 2.819008 2.430263 1.373190 7 H 3.442351 2.174484 1.088873 2.147059 3.425790 8 H 3.909283 3.429681 2.146817 1.089245 2.169925 9 H 3.429684 3.909279 3.401543 2.169925 1.089245 10 H 2.174486 3.442350 3.907806 3.425791 2.147059 11 C 2.432342 1.428098 2.505901 3.740808 4.227656 12 H 2.833840 2.191721 3.405903 4.593215 4.932221 13 H 3.400140 2.165619 2.723085 4.068535 4.840314 14 C 1.428090 2.432339 3.734628 4.227655 3.740806 15 H 2.165615 3.400135 4.583155 4.840315 4.068539 16 H 2.191726 2.833839 4.240619 4.932228 4.593227 17 O 3.880930 3.880886 5.104383 6.044159 6.044188 18 O 3.230103 3.230087 3.942602 4.525687 4.525698 19 S 2.712265 2.712225 3.845000 4.677634 4.677658 6 7 8 9 10 6 C 0.000000 7 H 3.907806 0.000000 8 H 3.401544 2.492955 0.000000 9 H 2.146817 4.307439 2.469548 0.000000 10 H 1.088873 4.996545 4.307439 2.492955 0.000000 11 C 3.734632 2.742266 4.639983 5.314773 4.594675 12 H 4.240620 3.651629 5.529602 6.013979 4.964611 13 H 4.583159 2.522342 4.791389 5.904477 5.518157 14 C 2.505899 4.594672 5.314771 4.639982 2.742265 15 H 2.723091 5.518152 5.904478 4.791396 2.522353 16 H 3.405919 4.964606 6.013986 5.529617 3.651649 17 O 5.104454 5.493399 7.016055 7.016098 5.493516 18 O 3.942629 4.437107 5.356008 5.356024 4.437150 19 S 3.845060 4.351667 5.643049 5.643084 4.351760 11 12 13 14 15 11 C 0.000000 12 H 1.089130 0.000000 13 H 1.085446 1.787244 0.000000 14 C 2.720080 2.710142 3.780401 0.000000 15 H 3.780391 3.756254 4.820889 1.085443 0.000000 16 H 2.710129 2.264139 3.756244 1.089124 1.787245 17 O 2.982623 2.840362 3.467471 2.982747 3.467631 18 O 3.088176 3.741525 3.472664 3.088222 3.472702 19 S 2.195267 2.520944 2.824623 2.195377 2.824745 16 17 18 19 16 H 0.000000 17 O 2.840427 0.000000 18 O 3.741523 2.531496 0.000000 19 S 2.520986 1.435677 1.437045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970692 0.7112082 0.6628537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3446345831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113516200748E-01 A.U. after 17 cycles NFock= 16 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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 -0.005337688 -0.003364763 0.005966520 2 6 -0.005337808 0.003363516 0.005966831 3 6 0.003192996 0.001030125 -0.004306412 4 6 -0.001875782 0.003932472 -0.000336577 5 6 -0.001875380 -0.003932499 -0.000336873 6 6 0.003193654 -0.001030021 -0.004306505 7 1 0.000119983 0.000113026 -0.000077624 8 1 0.000156594 -0.000101683 0.000057282 9 1 0.000156602 0.000101719 0.000057259 10 1 0.000120065 -0.000113046 -0.000077644 11 6 0.026659079 0.018193311 0.023649396 12 1 -0.002146847 -0.001457140 -0.001319280 13 1 0.001732851 0.001465168 0.002262627 14 6 0.026661739 -0.018196812 0.023648183 15 1 0.001733490 -0.001465684 0.002262946 16 1 -0.002147210 0.001456987 -0.001319756 17 8 -0.006740726 0.000000031 0.003124849 18 8 0.001614829 -0.000001616 -0.011202445 19 16 -0.039880441 0.000006910 -0.043712778 ------------------------------------------------------------------- Cartesian Forces: Max 0.043712778 RMS 0.011217953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699385 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 -0.720580 0.711129 -0.647069 2 6 0 -0.720544 -0.711069 -0.647107 3 6 0 -1.834022 -1.409039 -0.092512 4 6 0 -2.901822 -0.711201 0.425218 5 6 0 -2.901860 0.711084 0.425258 6 6 0 -1.834098 1.409009 -0.092434 7 1 0 -1.821348 -2.497668 -0.084213 8 1 0 -3.757587 -1.235501 0.848485 9 1 0 -3.757653 1.235314 0.848555 10 1 0 -1.821483 2.497638 -0.084074 11 6 0 0.535376 -1.350655 -0.926212 12 1 0 1.052017 -1.140622 -1.862947 13 1 0 0.636606 -2.401472 -0.671548 14 6 0 0.535297 1.350794 -0.926150 15 1 0 0.636493 2.401592 -0.671408 16 1 0 1.051980 1.140826 -1.862870 17 8 0 3.066578 -0.000008 -0.190624 18 8 0 1.384156 -0.000017 1.692455 19 16 0 1.712738 -0.000010 0.291447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422198 0.000000 3 C 2.458130 1.426384 0.000000 4 C 2.816139 2.430607 1.376669 0.000000 5 C 2.430610 2.816136 2.429668 1.422285 0.000000 6 C 1.426387 2.458128 2.818048 2.429668 1.376669 7 H 3.438732 2.172684 1.088734 2.149048 3.423909 8 H 3.905056 3.425705 2.148416 1.089210 2.168083 9 H 3.425708 3.905053 3.402729 2.168083 1.089211 10 H 2.172686 3.438730 3.906706 3.423910 2.149048 11 C 2.430288 1.436770 2.512472 3.748279 4.229873 12 H 2.837154 2.191975 3.396426 4.588348 4.929283 13 H 3.395709 2.167930 2.724741 4.071902 4.838567 14 C 1.436762 2.430285 3.731663 4.229871 3.748277 15 H 2.167926 3.395703 4.578152 4.838568 4.071907 16 H 2.191981 2.837153 4.238513 4.929290 4.588361 17 O 3.880286 3.880242 5.100086 6.042091 6.042120 18 O 3.226300 3.226284 3.940574 4.525625 4.525636 19 S 2.703251 2.703211 3.835661 4.670959 4.670982 6 7 8 9 10 6 C 0.000000 7 H 3.906706 0.000000 8 H 3.402730 2.492391 0.000000 9 H 2.148416 4.307492 2.470815 0.000000 10 H 1.088734 4.995306 4.307493 2.492391 0.000000 11 C 3.731667 2.752953 4.646756 5.316684 4.590571 12 H 4.238513 3.641661 5.522061 6.010843 4.965715 13 H 4.578157 2.528984 4.793634 5.903087 5.512586 14 C 2.512470 4.590567 5.316682 4.646755 2.752954 15 H 2.724748 5.512580 5.903089 4.793642 2.528998 16 H 3.396441 4.965710 6.010849 5.522076 3.641681 17 O 5.100157 5.490123 7.012519 7.012563 5.490239 18 O 3.940602 4.435095 5.355019 5.355036 4.435139 19 S 3.835720 4.343867 5.635707 5.635741 4.343959 11 12 13 14 15 11 C 0.000000 12 H 1.090186 0.000000 13 H 1.085964 1.783743 0.000000 14 C 2.701450 2.711410 3.762259 0.000000 15 H 3.762248 3.760281 4.803064 1.085961 0.000000 16 H 2.711399 2.281448 3.760273 1.090179 1.783744 17 O 2.961811 2.855893 3.450084 2.961933 3.450239 18 O 3.066279 3.748624 3.451714 3.066325 3.451749 19 S 2.166360 2.525661 2.802220 2.166468 2.802336 16 17 18 19 16 H 0.000000 17 O 2.855961 0.000000 18 O 3.748626 2.525179 0.000000 19 S 2.525706 1.437106 1.439024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129646 0.7129326 0.6641795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6316221906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.167596741815E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004760720 -0.002626372 0.006789740 2 6 -0.004760776 0.002625064 0.006790053 3 6 0.003233714 0.000913301 -0.004675774 4 6 -0.002022781 0.004040554 -0.000539140 5 6 -0.002022362 -0.004040574 -0.000539434 6 6 0.003234421 -0.000913219 -0.004675909 7 1 0.000109060 0.000101937 -0.000081742 8 1 0.000171421 -0.000117990 0.000063845 9 1 0.000171437 0.000118026 0.000063827 10 1 0.000109148 -0.000101957 -0.000081761 11 6 0.028550404 0.020151822 0.026179511 12 1 -0.002183999 -0.001573464 -0.001109648 13 1 0.001952815 0.001622172 0.002524098 14 6 0.028553703 -0.020156004 0.026178498 15 1 0.001953509 -0.001622745 0.002524447 16 1 -0.002184416 0.001573320 -0.001110134 17 8 -0.007931709 0.000000190 0.003147033 18 8 0.001410020 -0.000001540 -0.013113589 19 16 -0.043582888 0.000007480 -0.048333921 ------------------------------------------------------------------- Cartesian Forces: Max 0.048333921 RMS 0.012281556 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792160 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 -0.722592 0.710071 -0.643812 2 6 0 -0.722556 -0.710011 -0.643850 3 6 0 -1.832557 -1.408663 -0.094692 4 6 0 -2.902760 -0.709368 0.424920 5 6 0 -2.902797 0.709251 0.424960 6 6 0 -1.832632 1.408632 -0.094614 7 1 0 -1.820815 -2.497168 -0.084672 8 1 0 -3.756640 -1.236169 0.848827 9 1 0 -3.756705 1.235982 0.848898 10 1 0 -1.820949 2.497138 -0.084534 11 6 0 0.548601 -1.341199 -0.913822 12 1 0 1.040684 -1.149187 -1.868881 13 1 0 0.647652 -2.392401 -0.657264 14 6 0 0.548524 1.341336 -0.913761 15 1 0 0.647542 2.392518 -0.657122 16 1 0 1.040646 1.149390 -1.868806 17 8 0 3.063695 -0.000008 -0.189571 18 8 0 1.384584 -0.000017 1.687687 19 16 0 1.705077 -0.000009 0.282902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420083 0.000000 3 C 2.454096 1.421896 0.000000 4 C 2.812495 2.428077 1.379980 0.000000 5 C 2.428079 2.812491 2.429199 1.418619 0.000000 6 C 1.421898 2.454094 2.817294 2.429200 1.379980 7 H 3.435858 2.170894 1.088615 2.150934 3.422211 8 H 3.901445 3.422074 2.149902 1.089187 2.166418 9 H 3.422077 3.901441 3.403947 2.166418 1.089187 10 H 2.170896 3.435856 3.905831 3.422212 2.150934 11 C 2.428280 1.444688 2.519015 3.755440 4.231882 12 H 2.840207 2.191482 3.386825 4.583199 4.926108 13 H 3.391619 2.169812 2.726841 4.075432 4.837059 14 C 1.444680 2.428276 3.728660 4.231880 3.755438 15 H 2.169809 3.391612 4.573422 4.837060 4.075438 16 H 2.191487 2.840206 4.236319 4.926115 4.583211 17 O 3.878983 3.878939 5.095742 6.039815 6.039844 18 O 3.221847 3.221831 3.938419 4.525381 4.525392 19 S 2.693805 2.693766 3.826452 4.664281 4.664304 6 7 8 9 10 6 C 0.000000 7 H 3.905831 0.000000 8 H 3.403947 2.491778 0.000000 9 H 2.149902 4.307625 2.472150 0.000000 10 H 1.088615 4.994306 4.307625 2.491778 0.000000 11 C 3.728665 2.763673 4.653285 5.318336 4.586427 12 H 4.236320 3.631616 5.514329 6.007520 4.966742 13 H 4.573427 2.536172 4.796142 5.901868 5.507231 14 C 2.519014 4.586422 5.318334 4.653285 2.763674 15 H 2.726850 5.507224 5.901870 4.796151 2.536189 16 H 3.386840 4.966737 6.007526 5.514344 3.631635 17 O 5.095812 5.486825 7.008804 7.008847 5.486940 18 O 3.938447 4.433013 5.353871 5.353887 4.433056 19 S 3.826509 4.336223 5.628385 5.628418 4.336313 11 12 13 14 15 11 C 0.000000 12 H 1.091399 0.000000 13 H 1.086581 1.779907 0.000000 14 C 2.682535 2.712413 3.743849 0.000000 15 H 3.743838 3.763854 4.784918 1.086578 0.000000 16 H 2.712404 2.298577 3.763849 1.091393 1.779909 17 O 2.940923 2.869367 3.432134 2.941044 3.432284 18 O 3.043925 3.753403 3.430068 3.043970 3.430099 19 S 2.137376 2.528279 2.779496 2.137481 2.779606 16 17 18 19 16 H 0.000000 17 O 2.869438 0.000000 18 O 3.753408 2.518633 0.000000 19 S 2.528326 1.438427 1.440881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292351 0.7147282 0.6655115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9318678435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.225352044413E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003808011 -0.001821122 0.007448340 2 6 -0.003808075 0.001819772 0.007448628 3 6 0.003108605 0.000716104 -0.004839394 4 6 -0.002066569 0.003915213 -0.000787465 5 6 -0.002066139 -0.003915216 -0.000787755 6 6 0.003109350 -0.000716052 -0.004839567 7 1 0.000090092 0.000083034 -0.000088626 8 1 0.000177247 -0.000129028 0.000061862 9 1 0.000177268 0.000129067 0.000061846 10 1 0.000090186 -0.000083057 -0.000088644 11 6 0.029305794 0.021369943 0.027904345 12 1 -0.002087564 -0.001617261 -0.000798481 13 1 0.002122995 0.001728131 0.002732916 14 6 0.029309747 -0.021374839 0.027903703 15 1 0.002123725 -0.001728755 0.002733273 16 1 -0.002088010 0.001617123 -0.000798931 17 8 -0.008942366 0.000000366 0.002990622 18 8 0.001063590 -0.000001425 -0.014787539 19 16 -0.045811864 0.000008003 -0.051469134 ------------------------------------------------------------------- Cartesian Forces: Max 0.051469134 RMS 0.012940323 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170954 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 -0.724061 0.709403 -0.640403 2 6 0 -0.724026 -0.709344 -0.640441 3 6 0 -1.831220 -1.408396 -0.096835 4 6 0 -2.903666 -0.707690 0.424514 5 6 0 -2.903703 0.707573 0.424554 6 6 0 -1.831296 1.408366 -0.096757 7 1 0 -1.820409 -2.496794 -0.085163 8 1 0 -3.755714 -1.236858 0.849125 9 1 0 -3.755779 1.236671 0.849196 10 1 0 -1.820542 2.496764 -0.085025 11 6 0 0.561520 -1.331664 -0.901239 12 1 0 1.030449 -1.157581 -1.872765 13 1 0 0.659093 -2.383193 -0.642484 14 6 0 0.561444 1.331799 -0.901178 15 1 0 0.658987 2.383307 -0.642340 16 1 0 1.030408 1.157783 -1.872693 17 8 0 3.060603 -0.000008 -0.188631 18 8 0 1.384863 -0.000018 1.682564 19 16 0 1.697406 -0.000008 0.274228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450784 1.417767 0.000000 4 C 2.809427 2.425894 1.383088 0.000000 5 C 2.425897 2.809423 2.428866 1.415263 0.000000 6 C 1.417769 2.450782 2.816762 2.428867 1.383088 7 H 3.433652 2.169186 1.088514 2.152698 3.420717 8 H 3.898403 3.418803 2.151265 1.089173 2.164947 9 H 3.418805 3.898399 3.405185 2.164946 1.089174 10 H 2.169187 3.433651 3.905192 3.420718 2.152699 11 C 2.426254 1.451870 2.525502 3.762243 4.233672 12 H 2.843000 2.190370 3.377275 4.577898 4.922807 13 H 3.387812 2.171357 2.729399 4.079098 4.835795 14 C 1.451862 2.426248 3.725652 4.233670 3.762243 15 H 2.171354 3.387803 4.568995 4.835797 4.079106 16 H 2.190375 2.842999 4.234131 4.922813 4.577910 17 O 3.876989 3.876946 5.091358 6.037323 6.037352 18 O 3.216677 3.216660 3.936113 4.524928 4.524939 19 S 2.683899 2.683861 3.817388 4.657603 4.657625 6 7 8 9 10 6 C 0.000000 7 H 3.905193 0.000000 8 H 3.405185 2.491132 0.000000 9 H 2.151265 4.307836 2.473529 0.000000 10 H 1.088514 4.993558 4.307837 2.491133 0.000000 11 C 3.725657 2.774363 4.659535 5.319721 4.582279 12 H 4.234132 3.621657 5.506571 6.004123 4.967736 13 H 4.569001 2.543902 4.798906 5.900815 5.502120 14 C 2.525502 4.582273 5.319719 4.659536 2.774366 15 H 2.729409 5.502112 5.900817 4.798917 2.543921 16 H 3.377290 4.967731 6.004129 5.506585 3.621676 17 O 5.091428 5.483514 7.004921 7.004965 5.483629 18 O 3.936140 4.430860 5.352562 5.352579 4.430903 19 S 3.817444 4.328755 5.621105 5.621137 4.328844 11 12 13 14 15 11 C 0.000000 12 H 1.092731 0.000000 13 H 1.087285 1.775843 0.000000 14 C 2.663462 2.713109 3.725268 0.000000 15 H 3.725256 3.766937 4.766500 1.087281 0.000000 16 H 2.713103 2.315365 3.766935 1.092725 1.775846 17 O 2.920024 2.880592 3.413621 2.920142 3.413767 18 O 3.021128 3.755785 3.407656 3.021171 3.407683 19 S 2.108380 2.528713 2.756452 2.108482 2.756556 16 17 18 19 16 H 0.000000 17 O 2.880666 0.000000 18 O 3.755794 2.511867 0.000000 19 S 2.528762 1.439634 1.442599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458883 0.7165998 0.6668496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2457830631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.285053586207E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002666507 -0.001091698 0.007976818 2 6 -0.002666636 0.001090306 0.007977051 3 6 0.002883757 0.000472980 -0.004838856 4 6 -0.002026105 0.003628700 -0.001069169 5 6 -0.002025672 -0.003628667 -0.001069448 6 6 0.002884542 -0.000472979 -0.004839059 7 1 0.000066898 0.000059772 -0.000099421 8 1 0.000175209 -0.000134456 0.000051119 9 1 0.000175237 0.000134497 0.000051103 10 1 0.000066996 -0.000059795 -0.000099439 11 6 0.029156602 0.021875902 0.028908321 12 1 -0.001892690 -0.001608314 -0.000442386 13 1 0.002239006 0.001783388 0.002891588 14 6 0.029161194 -0.021881502 0.028908177 15 1 0.002239759 -0.001784052 0.002891952 16 1 -0.001893131 0.001608164 -0.000442770 17 8 -0.009743304 0.000000550 0.002672834 18 8 0.000601274 -0.000001287 -0.016184356 19 16 -0.046736429 0.000008493 -0.053244059 ------------------------------------------------------------------- Cartesian Forces: Max 0.053244059 RMS 0.013247577 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670638 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # 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 -0.724997 0.709038 -0.636815 2 6 0 -0.724962 -0.708979 -0.636853 3 6 0 -1.830008 -1.408244 -0.098930 4 6 0 -2.904532 -0.706177 0.423983 5 6 0 -2.904569 0.706060 0.424023 6 6 0 -1.830083 1.408213 -0.098852 7 1 0 -1.820128 -2.496548 -0.085718 8 1 0 -3.754823 -1.237556 0.849343 9 1 0 -3.754888 1.237369 0.849413 10 1 0 -1.820261 2.496517 -0.085580 11 6 0 0.574106 -1.322127 -0.888466 12 1 0 1.021448 -1.165787 -1.874669 13 1 0 0.670899 -2.373895 -0.627126 14 6 0 0.574033 1.322259 -0.888405 15 1 0 0.670797 2.374005 -0.626979 16 1 0 1.021405 1.165988 -1.874599 17 8 0 3.057311 -0.000007 -0.187827 18 8 0 1.384972 -0.000018 1.677073 19 16 0 1.689741 -0.000006 0.265436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448111 1.414022 0.000000 4 C 2.806866 2.424027 1.385979 0.000000 5 C 2.424029 2.806863 2.428670 1.412237 0.000000 6 C 1.414024 2.448109 2.816457 2.428671 1.385979 7 H 3.432026 2.167612 1.088430 2.154334 3.419436 8 H 3.895862 3.415879 2.152503 1.089169 2.163671 9 H 3.415882 3.895858 3.406433 2.163670 1.089169 10 H 2.167613 3.432024 3.904796 3.419437 2.154334 11 C 2.424176 1.458368 2.531906 3.768665 4.235250 12 H 2.845579 2.188792 3.367913 4.572566 4.919492 13 H 3.384242 2.172663 2.732399 4.082868 4.834770 14 C 1.458361 2.424169 3.722678 4.235249 3.768665 15 H 2.172660 3.384232 4.564894 4.834772 4.082877 16 H 2.188797 2.845578 4.232047 4.919498 4.572577 17 O 3.874299 3.874255 5.086936 6.034613 6.034642 18 O 3.210734 3.210717 3.933622 4.524239 4.524251 19 S 2.673530 2.673492 3.808481 4.650931 4.650953 6 7 8 9 10 6 C 0.000000 7 H 3.904796 0.000000 8 H 3.406434 2.490471 0.000000 9 H 2.152503 4.308121 2.474925 0.000000 10 H 1.088429 4.993065 4.308122 2.490471 0.000000 11 C 3.722683 2.784964 4.665486 5.320849 4.578172 12 H 4.232048 3.611901 5.498923 6.000764 4.968764 13 H 4.564901 2.552132 4.801900 5.899914 5.497277 14 C 2.531907 4.578166 5.320847 4.665488 2.784969 15 H 2.732411 5.497268 5.899916 4.801912 2.552154 16 H 3.367927 4.968759 6.000769 5.498937 3.611919 17 O 5.087005 5.480196 7.000887 7.000930 5.480310 18 O 3.933650 4.428630 5.351087 5.351104 4.428674 19 S 3.808536 4.321482 5.613889 5.613921 4.321569 11 12 13 14 15 11 C 0.000000 12 H 1.094146 0.000000 13 H 1.088064 1.771659 0.000000 14 C 2.644386 2.713534 3.706643 0.000000 15 H 3.706631 3.769590 4.747899 1.088060 0.000000 16 H 2.713531 2.331774 3.769590 1.094139 1.771662 17 O 2.899173 2.889501 3.394597 2.899288 3.394737 18 O 2.997910 3.755800 3.384453 2.997952 3.384477 19 S 2.079455 2.526996 2.733140 2.079553 2.733236 16 17 18 19 16 H 0.000000 17 O 2.889577 0.000000 18 O 3.755812 2.504909 0.000000 19 S 2.527047 1.440728 1.444161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629156 0.7185498 0.6681921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5732166269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345246752022E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001475796 -0.000503235 0.008402906 2 6 -0.001476043 0.000501797 0.008403053 3 6 0.002611737 0.000213645 -0.004713021 4 6 -0.001919950 0.003243968 -0.001373084 5 6 -0.001919509 -0.003243903 -0.001373364 6 6 0.002612576 -0.000213683 -0.004713257 7 1 0.000042652 0.000034988 -0.000114563 8 1 0.000166653 -0.000134434 0.000031813 9 1 0.000166684 0.000134482 0.000031798 10 1 0.000042756 -0.000035019 -0.000114583 11 6 0.028296941 0.021711747 0.029268893 12 1 -0.001634526 -0.001566524 -0.000084246 13 1 0.002298931 0.001789779 0.003003079 14 6 0.028302106 -0.021718005 0.029269340 15 1 0.002299690 -0.001790478 0.003003435 16 1 -0.001634930 0.001566353 -0.000084535 17 8 -0.010316977 0.000000748 0.002209222 18 8 0.000046329 -0.000001125 -0.017274850 19 16 -0.046509325 0.000008899 -0.053778035 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778035 RMS 0.013248600 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284436 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 -0.725420 0.708900 -0.633015 2 6 0 -0.725385 -0.708843 -0.633052 3 6 0 -1.828906 -1.408203 -0.100974 4 6 0 -2.905350 -0.704829 0.423307 5 6 0 -2.905387 0.704712 0.423347 6 6 0 -1.828980 1.408172 -0.100896 7 1 0 -1.819968 -2.496427 -0.086372 8 1 0 -3.753981 -1.238249 0.849439 9 1 0 -3.754045 1.238063 0.849509 10 1 0 -1.820100 2.496396 -0.086234 11 6 0 0.586342 -1.312677 -0.875504 12 1 0 1.013757 -1.173843 -1.874707 13 1 0 0.683022 -2.364564 -0.611105 14 6 0 0.586271 1.312807 -0.875443 15 1 0 0.682924 2.364670 -0.610957 16 1 0 1.013712 1.174043 -1.874638 17 8 0 3.053825 -0.000007 -0.187189 18 8 0 1.384886 -0.000018 1.671204 19 16 0 1.682103 -0.000005 0.256539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445992 1.410664 0.000000 4 C 2.804736 2.422429 1.388646 0.000000 5 C 2.422431 2.804733 2.428607 1.409541 0.000000 6 C 1.410666 2.445990 2.816376 2.428608 1.388646 7 H 3.430886 2.166202 1.088359 2.155841 3.418368 8 H 3.893744 3.413275 2.153621 1.089173 2.162583 9 H 3.413278 3.893741 3.407683 2.162582 1.089174 10 H 2.166203 3.430884 3.904637 3.418369 2.155841 11 C 2.422044 1.464249 2.538197 3.774692 4.236631 12 H 2.848027 2.186903 3.358837 4.567301 4.916269 13 H 3.380883 2.173822 2.735807 4.086703 4.833965 14 C 1.464243 2.422036 3.719782 4.236629 3.774693 15 H 2.173819 3.380873 4.561134 4.833967 4.086712 16 H 2.186908 2.848026 4.230172 4.916275 4.567312 17 O 3.870917 3.870874 5.082471 6.031687 6.031715 18 O 3.203963 3.203946 3.930910 4.523288 4.523299 19 S 2.662709 2.662672 3.799740 4.644278 4.644299 6 7 8 9 10 6 C 0.000000 7 H 3.904637 0.000000 8 H 3.407684 2.489811 0.000000 9 H 2.153621 4.308474 2.476312 0.000000 10 H 1.088359 4.992824 4.308475 2.489812 0.000000 11 C 3.719788 2.795411 4.671121 5.321739 4.574161 12 H 4.230173 3.602411 5.491488 5.997548 4.969913 13 H 4.561141 2.560799 4.805077 5.899142 5.492726 14 C 2.538200 4.574154 5.321737 4.671124 2.795417 15 H 2.735821 5.492715 5.899144 4.805091 2.560823 16 H 3.358851 4.969908 5.997553 5.491501 3.602429 17 O 5.082539 5.476873 6.996718 6.996761 5.476985 18 O 3.930938 4.426310 5.349436 5.349453 4.426354 19 S 3.799794 4.314419 5.606763 5.606794 4.314503 11 12 13 14 15 11 C 0.000000 12 H 1.095611 0.000000 13 H 1.088907 1.767453 0.000000 14 C 2.625484 2.713798 3.688128 0.000000 15 H 3.688115 3.771947 4.729233 1.088904 0.000000 16 H 2.713796 2.347886 3.771950 1.095606 1.767457 17 O 2.878429 2.896115 3.375135 2.878540 3.375270 18 O 2.974301 3.753543 3.360450 2.974341 3.360470 19 S 2.050689 2.523250 2.709632 2.050782 2.709722 16 17 18 19 16 H 0.000000 17 O 2.896194 0.000000 18 O 3.753556 2.497795 0.000000 19 S 2.523302 1.441706 1.445550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802966 0.7205802 0.6695363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9136762080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.404686991747E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000329536 -0.000069319 0.008744008 2 6 -0.000329959 0.000067817 0.008744041 3 6 0.002329555 -0.000038938 -0.004493273 4 6 -0.001764581 0.002810155 -0.001689489 5 6 -0.001764127 -0.002810040 -0.001689767 6 6 0.002330453 0.000038842 -0.004493536 7 1 0.000019657 0.000010782 -0.000133933 8 1 0.000152764 -0.000129453 0.000004262 9 1 0.000152803 0.000129505 0.000004243 10 1 0.000019767 -0.000010812 -0.000133953 11 6 0.026873210 0.020922323 0.029047698 12 1 -0.001344228 -0.001509208 0.000246508 13 1 0.002302673 0.001749912 0.003070303 14 6 0.026878870 -0.020929159 0.029048801 15 1 0.002303426 -0.001750633 0.003070648 16 1 -0.001344565 0.001508998 0.000246327 17 8 -0.010652781 0.000000950 0.001614276 18 8 -0.000579978 -0.000000952 -0.018035760 19 16 -0.045253423 0.000009231 -0.053171404 ------------------------------------------------------------------- Cartesian Forces: Max 0.053171404 RMS 0.012978331 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= -0.0000952998 Current lowest Hessian eigenvalue = 0.0004005952 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994399 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 -0.725349 0.708928 -0.628955 2 6 0 -0.725314 -0.708871 -0.628993 3 6 0 -1.827897 -1.408272 -0.102964 4 6 0 -2.906115 -0.703642 0.422464 5 6 0 -2.906151 0.703525 0.422503 6 6 0 -1.827971 1.408242 -0.102887 7 1 0 -1.819919 -2.496429 -0.087162 8 1 0 -3.753199 -1.238926 0.849367 9 1 0 -3.753263 1.238740 0.849437 10 1 0 -1.820051 2.496397 -0.087024 11 6 0 0.598211 -1.303416 -0.862355 12 1 0 1.007398 -1.181848 -1.873009 13 1 0 0.695404 -2.355267 -0.594323 14 6 0 0.598143 1.303542 -0.862293 15 1 0 0.695310 2.355369 -0.594173 16 1 0 1.007351 1.182047 -1.872941 17 8 0 3.050154 -0.000007 -0.186755 18 8 0 1.384573 -0.000019 1.664945 19 16 0 1.674517 -0.000003 0.247552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444344 1.407678 0.000000 4 C 2.802958 2.421049 1.391090 0.000000 5 C 2.421052 2.802955 2.428669 1.407167 0.000000 6 C 1.407680 2.444342 2.816514 2.428670 1.391090 7 H 3.430151 2.164972 1.088300 2.157226 3.417508 8 H 3.891972 3.410952 2.154623 1.089186 2.161670 9 H 3.410954 3.891969 3.408926 2.161669 1.089186 10 H 2.164973 3.430149 3.904710 3.417509 2.157226 11 C 2.419879 1.469578 2.544341 3.780316 4.237833 12 H 2.850459 2.184851 3.350108 4.562177 4.913234 13 H 3.377726 2.174916 2.739576 4.090557 4.833357 14 C 1.469572 2.419871 3.717013 4.237831 3.780317 15 H 2.174913 3.377714 4.557725 4.833359 4.090567 16 H 2.184855 2.850457 4.228617 4.913240 4.562187 17 O 3.866853 3.866810 5.077954 6.028547 6.028575 18 O 3.196303 3.196286 3.927931 4.522040 4.522051 19 S 2.651453 2.651417 3.791172 4.637659 4.637680 6 7 8 9 10 6 C 0.000000 7 H 3.904710 0.000000 8 H 3.408927 2.489170 0.000000 9 H 2.154623 4.308888 2.477665 0.000000 10 H 1.088300 4.992826 4.308889 2.489171 0.000000 11 C 3.717020 2.805630 4.676422 5.322417 4.570308 12 H 4.228619 3.593201 5.484330 5.994569 4.971287 13 H 4.557733 2.569823 4.808380 5.898472 5.488489 14 C 2.544345 4.570299 5.322415 4.676426 2.805639 15 H 2.739591 5.488477 5.898474 4.808396 2.569850 16 H 3.350121 4.971282 5.994573 5.484342 3.593219 17 O 5.078021 5.473541 6.992430 6.992472 5.473653 18 O 3.927959 4.423880 5.347593 5.347610 4.423924 19 S 3.791224 4.307581 5.599750 5.599781 4.307663 11 12 13 14 15 11 C 0.000000 12 H 1.097103 0.000000 13 H 1.089807 1.763318 0.000000 14 C 2.606958 2.714074 3.669898 0.000000 15 H 3.669885 3.774219 4.710637 1.089803 0.000000 16 H 2.714075 2.363894 3.774224 1.097097 1.763322 17 O 2.857854 2.900526 3.355326 2.857962 3.355455 18 O 2.950331 3.749147 3.335632 2.950368 3.335649 19 S 2.022180 2.517655 2.686017 2.022268 2.686099 16 17 18 19 16 H 0.000000 17 O 2.900606 0.000000 18 O 3.749161 2.490573 0.000000 19 S 2.517706 1.442567 1.446744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980011 0.7226935 0.6708785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664326380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462283193895E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713362 0.000223980 0.009007971 2 6 0.000712757 -0.000225560 0.009007871 3 6 0.002060961 -0.000268335 -0.004203162 4 6 -0.001574587 0.002363583 -0.002009730 5 6 -0.001574110 -0.002363414 -0.002010021 6 6 0.002061948 0.000268186 -0.004203444 7 1 -0.000000643 -0.000011440 -0.000156963 8 1 0.000134493 -0.000120151 -0.000031215 9 1 0.000134537 0.000120211 -0.000031236 10 1 -0.000000527 0.000011405 -0.000156985 11 6 0.024992361 0.019552219 0.028291934 12 1 -0.001047820 -0.001450299 0.000531156 13 1 0.002251288 0.001666841 0.003095734 14 6 0.024998421 -0.019559531 0.028293721 15 1 0.002252022 -0.001667573 0.003096060 16 1 -0.001048070 0.001450042 0.000531089 17 8 -0.010743851 0.000001154 0.000902208 18 8 -0.001257342 -0.000000766 -0.018446758 19 16 -0.043065201 0.000009448 -0.051508230 ------------------------------------------------------------------- Cartesian Forces: Max 0.051508230 RMS 0.012463794 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786393 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # 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 -0.724802 0.709073 -0.624579 2 6 0 -0.724767 -0.709016 -0.624617 3 6 0 -1.826960 -1.408448 -0.104904 4 6 0 -2.906821 -0.702607 0.421424 5 6 0 -2.906858 0.702490 0.421463 6 6 0 -1.827034 1.408417 -0.104826 7 1 0 -1.819975 -2.496548 -0.088134 8 1 0 -3.752492 -1.239573 0.849066 9 1 0 -3.752556 1.239388 0.849136 10 1 0 -1.820106 2.496517 -0.087996 11 6 0 0.609695 -1.294463 -0.849015 12 1 0 1.002351 -1.189959 -1.869707 13 1 0 0.707974 -2.346083 -0.576650 14 6 0 0.609629 1.294586 -0.848952 15 1 0 0.707884 2.346181 -0.576498 16 1 0 1.002303 1.190156 -1.869639 17 8 0 3.046306 -0.000006 -0.186575 18 8 0 1.383993 -0.000019 1.658281 19 16 0 1.667012 -0.000001 0.238491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443094 1.405040 0.000000 4 C 2.801459 2.419835 1.393317 0.000000 5 C 2.419838 2.801455 2.428847 1.405097 0.000000 6 C 1.405042 2.443092 2.816865 2.428848 1.393317 7 H 3.429749 2.163923 1.088252 2.158497 3.416847 8 H 3.890471 3.408864 2.155516 1.089206 2.160915 9 H 3.408866 3.890467 3.410154 2.160914 1.089206 10 H 2.163924 3.429748 3.905007 3.416848 2.158497 11 C 2.417728 1.474412 2.550290 3.785524 4.238876 12 H 2.853019 2.182771 3.341746 4.557238 4.910471 13 H 3.374777 2.176014 2.743646 4.094375 4.832911 14 C 1.474407 2.417718 3.714427 4.238875 3.785527 15 H 2.176011 3.374765 4.554677 4.832914 4.094387 16 H 2.182775 2.853017 4.227501 4.910476 4.557247 17 O 3.862110 3.862068 5.073371 6.025200 6.025227 18 O 3.187676 3.187660 3.924630 4.520458 4.520469 19 S 2.639782 2.639747 3.782788 4.631098 4.631118 6 7 8 9 10 6 C 0.000000 7 H 3.905007 0.000000 8 H 3.410155 2.488564 0.000000 9 H 2.155517 4.309358 2.478961 0.000000 10 H 1.088252 4.993065 4.309359 2.488565 0.000000 11 C 3.714435 2.815536 4.681363 5.322908 4.566684 12 H 4.227503 3.584229 5.477474 5.991909 4.973013 13 H 4.554685 2.579110 4.811734 5.897864 5.484591 14 C 2.550296 4.566674 5.322906 4.681369 2.815547 15 H 2.743663 5.484578 5.897866 4.811751 2.579141 16 H 3.341758 4.973007 5.991913 5.477486 3.584246 17 O 5.073438 5.470200 6.988042 6.988084 5.470311 18 O 3.924657 4.421316 5.345541 5.345557 4.421360 19 S 3.782839 4.300989 5.592885 5.592915 4.301068 11 12 13 14 15 11 C 0.000000 12 H 1.098596 0.000000 13 H 1.090755 1.759340 0.000000 14 C 2.589049 2.714614 3.652162 0.000000 15 H 3.652150 3.776690 4.692265 1.090751 0.000000 16 H 2.714617 2.380114 3.776697 1.098590 1.759344 17 O 2.837520 2.902873 3.335271 2.837623 3.335394 18 O 2.926031 3.742768 3.309976 2.926065 3.309988 19 S 1.994046 2.510433 2.662388 1.994128 2.662463 16 17 18 19 16 H 0.000000 17 O 2.902953 0.000000 18 O 3.742783 2.483300 0.000000 19 S 2.510483 1.443306 1.447724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159865 0.7248931 0.6722138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6305211965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517060687708E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617467 0.000402159 0.009194711 2 6 0.001616649 -0.000403837 0.009194458 3 6 0.001819853 -0.000463804 -0.003859637 4 6 -0.001363447 0.001930377 -0.002325791 5 6 -0.001362949 -0.001930140 -0.002326098 6 6 0.001820947 0.000463582 -0.003859926 7 1 -0.000017501 -0.000030578 -0.000182684 8 1 0.000112365 -0.000107321 -0.000074206 9 1 0.000112418 0.000107389 -0.000074238 10 1 -0.000017374 0.000030545 -0.000182708 11 6 0.022734364 0.017647693 0.027039389 12 1 -0.000766312 -0.001400291 0.000758854 13 1 0.002146441 0.001543964 0.003081069 14 6 0.022740707 -0.017655336 0.027041845 15 1 0.002147144 -0.001544695 0.003081377 16 1 -0.000766466 0.001399980 0.000758893 17 8 -0.010585132 0.000001357 0.000087734 18 8 -0.001965165 -0.000000582 -0.018488615 19 16 -0.040024008 0.000009537 -0.048864427 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864427 RMS 0.011727729 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652221 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # 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 -0.723786 0.709298 -0.619813 2 6 0 -0.723752 -0.709242 -0.619851 3 6 0 -1.826073 -1.408727 -0.106795 4 6 0 -2.907468 -0.701714 0.420148 5 6 0 -2.907504 0.701597 0.420187 6 6 0 -1.826146 1.408696 -0.106717 7 1 0 -1.820126 -2.496782 -0.089338 8 1 0 -3.751881 -1.240181 0.848457 9 1 0 -3.751945 1.239995 0.848527 10 1 0 -1.820256 2.496751 -0.089201 11 6 0 0.620761 -1.285968 -0.835478 12 1 0 0.998557 -1.198404 -1.864918 13 1 0 0.720649 -2.337106 -0.557913 14 6 0 0.620700 1.286087 -0.835414 15 1 0 0.720563 2.337199 -0.557759 16 1 0 0.998509 1.198599 -1.864850 17 8 0 3.042289 -0.000006 -0.186713 18 8 0 1.383095 -0.000019 1.651195 19 16 0 1.659630 0.000000 0.229375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442182 1.402718 0.000000 4 C 2.800168 2.418733 1.395332 0.000000 5 C 2.418736 2.800164 2.429129 1.403310 0.000000 6 C 1.402720 2.442180 2.817424 2.429130 1.395332 7 H 3.429623 2.163049 1.088211 2.159667 3.416377 8 H 3.889170 3.406962 2.156304 1.089233 2.160298 9 H 3.406964 3.889166 3.411356 2.160297 1.089233 10 H 2.163050 3.429621 3.905522 3.416378 2.159667 11 C 2.415658 1.478792 2.555983 3.790297 4.239783 12 H 2.855885 2.180784 3.333732 4.552500 4.908056 13 H 3.372061 2.177170 2.747942 4.098090 4.832585 14 C 1.478787 2.415648 3.712089 4.239782 3.790301 15 H 2.177167 3.372048 4.551998 4.832588 4.098102 16 H 2.180787 2.855882 4.226957 4.908060 4.552509 17 O 3.856684 3.856643 5.068711 6.021651 6.021679 18 O 3.177979 3.177963 3.920937 4.518493 4.518504 19 S 2.627716 2.627683 3.774605 4.624627 4.624646 6 7 8 9 10 6 C 0.000000 7 H 3.905522 0.000000 8 H 3.411358 2.488008 0.000000 9 H 2.156305 4.309875 2.480176 0.000000 10 H 1.088211 4.993533 4.309876 2.488009 0.000000 11 C 3.712097 2.825018 4.685908 5.323244 4.563382 12 H 4.226960 3.575394 5.470906 5.989644 4.975243 13 H 4.552008 2.588550 4.815043 5.897272 5.481063 14 C 2.555990 4.563371 5.323242 4.685915 2.825032 15 H 2.747960 5.481049 5.897274 4.815062 2.588584 16 H 3.333744 4.975237 5.989648 5.470917 3.575411 17 O 5.068777 5.466851 6.983578 6.983620 5.466960 18 O 3.920964 4.418586 5.343254 5.343271 4.418630 19 S 3.774654 4.294671 5.586211 5.586240 4.294747 11 12 13 14 15 11 C 0.000000 12 H 1.100065 0.000000 13 H 1.091746 1.755602 0.000000 14 C 2.572055 2.715759 3.635178 0.000000 15 H 3.635166 3.779740 4.674305 1.091743 0.000000 16 H 2.715764 2.397002 3.779748 1.100060 1.755606 17 O 2.817515 2.903338 3.315093 2.817613 3.315210 18 O 2.901441 3.734574 3.283438 2.901471 3.283445 19 S 1.966437 2.501850 2.638858 1.966512 2.638925 16 17 18 19 16 H 0.000000 17 O 2.903418 0.000000 18 O 3.734590 2.476052 0.000000 19 S 2.501899 1.443910 1.448462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341927 0.7271837 0.6735349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0046329967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 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) = -0.568147204016E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002361949 0.000493181 0.009297378 2 6 0.002360929 -0.000494968 0.009296958 3 6 0.001612596 -0.000618519 -0.003474431 4 6 -0.001144403 0.001528604 -0.002629617 5 6 -0.001143859 -0.001528304 -0.002629953 6 6 0.001613822 0.000618244 -0.003474729 7 1 -0.000030688 -0.000046053 -0.000209750 8 1 0.000086660 -0.000091757 -0.000124355 9 1 0.000086716 0.000091838 -0.000124395 10 1 -0.000030550 0.000046012 -0.000209775 11 6 0.020164674 0.015262361 0.025325233 12 1 -0.000516244 -0.001366265 0.000924400 13 1 0.001990227 0.001385249 0.003027009 14 6 0.020171129 -0.015270150 0.025328288 15 1 0.001990887 -0.001385963 0.003027286 16 1 -0.000516296 0.001365905 0.000924543 17 8 -0.010172552 0.000001560 -0.000812889 18 8 -0.002680901 -0.000000396 -0.018142516 19 16 -0.036204094 0.000009421 -0.045318684 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318684 RMS 0.010792680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592525 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 -0.722298 0.709579 -0.614561 2 6 0 -0.722265 -0.709524 -0.614599 3 6 0 -1.825209 -1.409108 -0.108638 4 6 0 -2.908053 -0.700951 0.418584 5 6 0 -2.908089 0.700834 0.418623 6 6 0 -1.825282 1.409077 -0.108561 7 1 0 -1.820367 -2.497130 -0.090839 8 1 0 -3.751396 -1.240734 0.847429 9 1 0 -3.751459 1.240549 0.847498 10 1 0 -1.820497 2.497098 -0.090702 11 6 0 0.631362 -1.278125 -0.821738 12 1 0 0.995923 -1.207499 -1.858742 13 1 0 0.733317 -2.328453 -0.537883 14 6 0 0.631303 1.278239 -0.821672 15 1 0 0.733236 2.328542 -0.537727 16 1 0 0.995875 1.207692 -1.858673 17 8 0 3.038119 -0.000005 -0.187262 18 8 0 1.381810 -0.000019 1.643663 19 16 0 1.652426 0.000002 0.220225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441558 1.400679 0.000000 4 C 2.799019 2.417688 1.397141 0.000000 5 C 2.417691 2.799015 2.429504 1.401784 0.000000 6 C 1.400681 2.441556 2.818186 2.429505 1.397141 7 H 3.429726 2.162334 1.088178 2.160748 3.416089 8 H 3.888003 3.405194 2.156990 1.089266 2.159798 9 H 3.405197 3.887999 3.412524 2.159797 1.089266 10 H 2.162335 3.429724 3.906250 3.416089 2.160748 11 C 2.413770 1.482740 2.561330 3.794600 4.240576 12 H 2.859276 2.179000 3.326004 4.547949 4.906061 13 H 3.369619 2.178424 2.752363 4.101606 4.832320 14 C 1.482736 2.413758 3.710082 4.240575 3.794605 15 H 2.178422 3.369605 4.549702 4.832323 4.101620 16 H 2.179002 2.859273 4.227148 4.906065 4.547957 17 O 3.850562 3.850522 5.063962 6.017918 6.017945 18 O 3.167077 3.167061 3.916767 4.516088 4.516099 19 S 2.615278 2.615247 3.766655 4.618296 4.618314 6 7 8 9 10 6 C 0.000000 7 H 3.906250 0.000000 8 H 3.412526 2.487518 0.000000 9 H 2.156991 4.310434 2.481283 0.000000 10 H 1.088178 4.994228 4.310435 2.487519 0.000000 11 C 3.710091 2.833930 4.689998 5.323457 4.560519 12 H 4.227151 3.566528 5.464568 5.987848 4.978175 13 H 4.549712 2.598000 4.818181 5.896633 5.477945 14 C 2.561339 4.560506 5.323455 4.690006 2.833947 15 H 2.752383 5.477929 5.896635 4.818201 2.598036 16 H 3.326015 4.978168 5.987850 5.464579 3.566545 17 O 5.064027 5.463499 6.979076 6.979117 5.463606 18 O 3.916795 4.415654 5.340708 5.340725 4.415698 19 S 3.766702 4.288674 5.579794 5.579821 4.288748 11 12 13 14 15 11 C 0.000000 12 H 1.101485 0.000000 13 H 1.092775 1.752190 0.000000 14 C 2.556364 2.717969 3.619278 0.000000 15 H 3.619266 3.783870 4.656995 1.092772 0.000000 16 H 2.717975 2.415191 3.783879 1.101481 1.752193 17 O 2.797969 2.902145 3.294953 2.798061 3.295063 18 O 2.876618 3.724749 3.255962 2.876644 3.255965 19 S 1.939554 2.492220 2.615567 1.939622 2.615626 16 17 18 19 16 H 0.000000 17 O 2.902224 0.000000 18 O 3.724763 2.468936 0.000000 19 S 2.492266 1.444365 1.448933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525285 0.7295710 0.6748310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3868235016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.614780911282E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934223 0.000522685 0.009302952 2 6 0.002933008 -0.000524595 0.009302366 3 6 0.001439796 -0.000728467 -0.003055484 4 6 -0.000931368 0.001170258 -0.002912670 5 6 -0.000930781 -0.001169881 -0.002913045 6 6 0.001441169 0.000728120 -0.003055763 7 1 -0.000040301 -0.000057443 -0.000236348 8 1 0.000057367 -0.000074283 -0.000181133 9 1 0.000057434 0.000074376 -0.000181185 10 1 -0.000040149 0.000057404 -0.000236374 11 6 0.017347043 0.012467473 0.023190719 12 1 -0.000310243 -0.001351817 0.001026703 13 1 0.001785258 0.001195721 0.002933050 14 6 0.017353419 -0.012475172 0.023194253 15 1 0.001785863 -0.001196402 0.002933299 16 1 -0.000310199 0.001351413 0.001026925 17 8 -0.009503662 0.000001754 -0.001780078 18 8 -0.003377590 -0.000000220 -0.017391325 19 16 -0.031690288 0.000009076 -0.040966863 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966863 RMS 0.009685940 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616002 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 -0.720319 0.709900 -0.608701 2 6 0 -0.720287 -0.709847 -0.608739 3 6 0 -1.824341 -1.409591 -0.110431 4 6 0 -2.908582 -0.700306 0.416659 5 6 0 -2.908617 0.700189 0.416697 6 6 0 -1.824413 1.409560 -0.110354 7 1 0 -1.820699 -2.497590 -0.092715 8 1 0 -3.751087 -1.241219 0.845823 9 1 0 -3.751150 1.241035 0.845892 10 1 0 -1.820827 2.497558 -0.092578 11 6 0 0.641411 -1.271197 -0.807793 12 1 0 0.994313 -1.217677 -1.851254 13 1 0 0.745811 -2.320287 -0.516270 14 6 0 0.641357 1.271306 -0.807725 15 1 0 0.745733 2.320371 -0.516113 16 1 0 0.994266 1.217866 -1.851183 17 8 0 3.033818 -0.000004 -0.188350 18 8 0 1.380049 -0.000019 1.635667 19 16 0 1.645488 0.000004 0.211078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441185 1.398889 0.000000 4 C 2.797952 2.416644 1.398745 0.000000 5 C 2.416647 2.797948 2.429957 1.400495 0.000000 6 C 1.398891 2.441182 2.819152 2.429959 1.398745 7 H 3.430025 2.161762 1.088149 2.161754 3.415971 8 H 3.886908 3.403506 2.157572 1.089304 2.159391 9 H 3.403510 3.886904 3.413644 2.159390 1.089304 10 H 2.161763 3.430023 3.907192 3.415972 2.161754 11 C 2.412196 1.486256 2.566204 3.798374 4.241278 12 H 2.863469 2.177518 3.318450 4.543533 4.904557 13 H 3.367509 2.179796 2.756765 4.104787 4.832033 14 C 1.486253 2.412184 3.708516 4.241277 3.798380 15 H 2.179794 3.367494 4.547800 4.832036 4.104802 16 H 2.177520 2.863465 4.228273 4.904560 4.543541 17 O 3.843723 3.843684 5.059123 6.014031 6.014057 18 O 3.154793 3.154778 3.912016 4.513173 4.513184 19 S 2.602505 2.602476 3.758995 4.612185 4.612202 6 7 8 9 10 6 C 0.000000 7 H 3.907192 0.000000 8 H 3.413645 2.487111 0.000000 9 H 2.157573 4.311026 2.482253 0.000000 10 H 1.088149 4.995148 4.311026 2.487111 0.000000 11 C 3.708526 2.842070 4.693547 5.323586 4.558252 12 H 4.228276 3.557377 5.458351 5.986591 4.982060 13 H 4.547810 2.607260 4.820972 5.895859 5.475288 14 C 2.566215 4.558238 5.323585 4.693557 2.842090 15 H 2.756786 5.475271 5.895861 4.820994 2.607299 16 H 3.318460 4.982053 5.986594 5.458362 3.557394 17 O 5.059186 5.460167 6.974601 6.974641 5.460272 18 O 3.912042 4.412477 5.337881 5.337898 4.412520 19 S 3.759039 4.283074 5.573738 5.573764 4.283144 11 12 13 14 15 11 C 0.000000 12 H 1.102821 0.000000 13 H 1.093836 1.749196 0.000000 14 C 2.542502 2.721868 3.604913 0.000000 15 H 3.604902 3.789746 4.640659 1.093833 0.000000 16 H 2.721875 2.435543 3.789756 1.102817 1.749199 17 O 2.779074 2.899579 3.275092 2.779159 3.275195 18 O 2.851662 3.713502 3.227497 2.851683 3.227495 19 S 1.913693 2.481932 2.592722 1.913752 2.592772 16 17 18 19 16 H 0.000000 17 O 2.899654 0.000000 18 O 3.713515 2.462111 0.000000 19 S 2.481974 1.444646 1.449108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708488 0.7320594 0.6760844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7739347962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.656346713874E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003325294 0.000511745 0.009192609 2 6 0.003323918 -0.000513771 0.009191870 3 6 0.001297080 -0.000791183 -0.002608477 4 6 -0.000739824 0.000862634 -0.003165324 5 6 -0.000739182 -0.000862174 -0.003165741 6 6 0.001298615 0.000790762 -0.002608724 7 1 -0.000046613 -0.000064406 -0.000260037 8 1 0.000024253 -0.000055798 -0.000243664 9 1 0.000024330 0.000055906 -0.000243731 10 1 -0.000046442 0.000064366 -0.000260064 11 6 0.014358229 0.009367713 0.020695044 12 1 -0.000157339 -0.001356417 0.001068044 13 1 0.001535491 0.000982654 0.002797642 14 6 0.014364288 -0.009375046 0.020698858 15 1 0.001536028 -0.000983282 0.002797858 16 1 -0.000157215 0.001355985 0.001068323 17 8 -0.008580584 0.000001935 -0.002787840 18 8 -0.004020158 -0.000000061 -0.016224070 19 16 -0.026600169 0.000008438 -0.035942574 ------------------------------------------------------------------- Cartesian Forces: Max 0.035942574 RMS 0.008446062 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # 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 -0.717820 0.710253 -0.602082 2 6 0 -0.717788 -0.710201 -0.602122 3 6 0 -1.823439 -1.410177 -0.112160 4 6 0 -2.909064 -0.699768 0.414271 5 6 0 -2.909099 0.699652 0.414310 6 6 0 -1.823509 1.410145 -0.112083 7 1 0 -1.821123 -2.498163 -0.095057 8 1 0 -3.751036 -1.241615 0.843409 9 1 0 -3.751099 1.241433 0.843477 10 1 0 -1.821250 2.498131 -0.094920 11 6 0 0.650770 -1.265541 -0.793660 12 1 0 0.993527 -1.229509 -1.842516 13 1 0 0.757856 -2.312837 -0.492737 14 6 0 0.650720 1.265645 -0.793589 15 1 0 0.757784 2.312916 -0.492578 16 1 0 0.993481 1.229695 -1.842442 17 8 0 3.029439 -0.000003 -0.190158 18 8 0 1.377693 -0.000019 1.627211 19 16 0 1.638952 0.000007 0.201990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441032 1.397315 0.000000 4 C 2.796906 2.415544 1.400140 0.000000 5 C 2.415547 2.796902 2.430474 1.399420 0.000000 6 C 1.397318 2.441029 2.820321 2.430476 1.400141 7 H 3.430494 2.161312 1.088124 2.162696 3.416016 8 H 3.885825 3.401846 2.158045 1.089346 2.159052 9 H 3.401849 3.885821 3.414696 2.159051 1.089346 10 H 2.161314 3.430492 3.908346 3.416017 2.162697 11 C 2.411120 1.489309 2.570422 3.801528 4.241915 12 H 2.868808 2.176433 3.310901 4.539156 4.903612 13 H 3.365806 2.181269 2.760927 4.107428 4.831603 14 C 1.489308 2.411108 3.707537 4.241914 3.801536 15 H 2.181267 3.365791 4.546300 4.831606 4.107444 16 H 2.176434 2.868804 4.230583 4.903615 4.539163 17 O 3.836156 3.836119 5.054215 6.010060 6.010085 18 O 3.140925 3.140912 3.906559 4.509674 4.509684 19 S 2.589470 2.589443 3.751727 4.606430 4.606447 6 7 8 9 10 6 C 0.000000 7 H 3.908346 0.000000 8 H 3.414698 2.486804 0.000000 9 H 2.158046 4.311639 2.483048 0.000000 10 H 1.088124 4.996294 4.311640 2.486805 0.000000 11 C 3.707546 2.849151 4.696431 5.323681 4.556791 12 H 4.230587 3.547584 5.452084 5.985949 4.987220 13 H 4.546311 2.616033 4.823165 5.894826 5.473158 14 C 2.570436 4.556776 5.323681 4.696443 2.849174 15 H 2.760949 5.473140 5.894829 4.823188 2.616075 16 H 3.310912 4.987212 5.985952 5.452095 3.547601 17 O 5.054277 5.456904 6.970273 6.970312 5.457007 18 O 3.906584 4.409008 5.334770 5.334786 4.409050 19 S 3.751769 4.277991 5.568215 5.568240 4.278058 11 12 13 14 15 11 C 0.000000 12 H 1.104028 0.000000 13 H 1.094921 1.746723 0.000000 14 C 2.531186 2.728289 3.592704 0.000000 15 H 3.592695 3.798247 4.625753 1.094918 0.000000 16 H 2.728296 2.459205 3.798257 1.104025 1.746726 17 O 2.761135 2.896016 3.255894 2.761213 3.255990 18 O 2.826761 3.701113 3.198047 2.826777 3.198041 19 S 1.889294 2.471495 2.570646 1.889344 2.570687 16 17 18 19 16 H 0.000000 17 O 2.896088 0.000000 18 O 3.701123 2.455829 0.000000 19 S 2.471531 1.444726 1.448970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889134 0.7346470 0.6772658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1605356681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.692446031008E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003527302 0.000475993 0.008942564 2 6 0.003525824 -0.000478120 0.008941698 3 6 0.001175571 -0.000805168 -0.002139099 4 6 -0.000588288 0.000609507 -0.003376111 5 6 -0.000587579 -0.000608965 -0.003376568 6 6 0.001177263 0.000804687 -0.002139299 7 1 -0.000049909 -0.000066641 -0.000277477 8 1 -0.000012916 -0.000037319 -0.000310321 9 1 -0.000012832 0.000037445 -0.000310400 10 1 -0.000049718 0.000066597 -0.000277499 11 6 0.011305849 0.006124907 0.017932360 12 1 -0.000062518 -0.001374313 0.001054170 13 1 0.001248294 0.000757039 0.002618782 14 6 0.011311316 -0.006131556 0.017936193 15 1 0.001248752 -0.000757595 0.002618960 16 1 -0.000062338 0.001373877 0.001054482 17 8 -0.007418022 0.000002096 -0.003798338 18 8 -0.004559877 0.000000073 -0.014648132 19 16 -0.021116174 0.000007457 -0.030445965 ------------------------------------------------------------------- Cartesian Forces: Max 0.030445965 RMS 0.007131439 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978970 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 -0.714771 0.710631 -0.594547 2 6 0 -0.714741 -0.710581 -0.594587 3 6 0 -1.822474 -1.410860 -0.113791 4 6 0 -2.909530 -0.699326 0.411290 5 6 0 -2.909564 0.699211 0.411328 6 6 0 -1.822543 1.410828 -0.113714 7 1 0 -1.821645 -2.498844 -0.097951 8 1 0 -3.751381 -1.241900 0.839861 9 1 0 -3.751442 1.241719 0.839928 10 1 0 -1.821770 2.498811 -0.097814 11 6 0 0.659222 -1.261626 -0.779405 12 1 0 0.993271 -1.243702 -1.832599 13 1 0 0.769009 -2.306417 -0.466972 14 6 0 0.659176 1.261725 -0.779330 15 1 0 0.768940 2.306490 -0.466811 16 1 0 0.993226 1.243883 -1.832522 17 8 0 3.025084 -0.000002 -0.192936 18 8 0 1.374610 -0.000019 1.618359 19 16 0 1.633031 0.000009 0.193068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441077 1.395932 0.000000 4 C 2.795828 2.414335 1.401314 0.000000 5 C 2.414339 2.795823 2.431032 1.398537 0.000000 6 C 1.395934 2.441074 2.821688 2.431033 1.401315 7 H 3.431109 2.160964 1.088099 2.163581 3.416209 8 H 3.884701 3.400165 2.158398 1.089390 2.158751 9 H 3.400168 3.884696 3.415651 2.158750 1.089390 10 H 2.160966 3.431107 3.909704 3.416210 2.163581 11 C 2.410774 1.491839 2.573738 3.803936 4.242518 12 H 2.875691 2.175821 3.303129 4.534671 4.903288 13 H 3.364589 2.182771 2.764514 4.109225 4.830849 14 C 1.491839 2.410762 3.707323 4.242519 3.803945 15 H 2.182769 3.364574 4.545189 4.830853 4.109242 16 H 2.175821 2.875686 4.234367 4.903291 4.534678 17 O 3.827899 3.827864 5.049317 6.006146 6.006170 18 O 3.125299 3.125287 3.900278 4.505542 4.505552 19 S 2.576335 2.576311 3.745028 4.601256 4.601271 6 7 8 9 10 6 C 0.000000 7 H 3.909704 0.000000 8 H 3.415654 2.486620 0.000000 9 H 2.158399 4.312255 2.483619 0.000000 10 H 1.088099 4.997655 4.312256 2.486620 0.000000 11 C 3.707332 2.854783 4.698492 5.323808 4.556399 12 H 4.234371 3.536684 5.445527 5.985985 4.994029 13 H 4.545200 2.623869 4.824409 5.893363 5.471620 14 C 2.573753 4.556384 5.323808 4.698506 2.854810 15 H 2.764538 5.471602 5.893366 4.824434 2.623914 16 H 3.303139 4.994021 5.985988 5.445537 3.536701 17 O 5.049376 5.453807 6.966309 6.966347 5.453907 18 O 3.900302 4.405212 5.331427 5.331443 4.405252 19 S 3.745066 4.273611 5.563504 5.563527 4.273672 11 12 13 14 15 11 C 0.000000 12 H 1.105046 0.000000 13 H 1.096018 1.744877 0.000000 14 C 2.523352 2.738277 3.583472 0.000000 15 H 3.583463 3.810455 4.612907 1.096016 0.000000 16 H 2.738283 2.487585 3.810464 1.105043 1.744880 17 O 2.744621 2.891980 3.237981 2.744691 3.238070 18 O 2.802268 3.687991 3.167780 2.802277 3.167768 19 S 1.867012 2.461593 2.549860 1.867051 2.549892 16 17 18 19 16 H 0.000000 17 O 2.892047 0.000000 18 O 3.687998 2.450480 0.000000 19 S 2.461623 1.444579 1.448529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063292 0.7373128 0.6783274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5372465910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.723000415958E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003534332 0.000425433 0.008528102 2 6 0.003532830 -0.000427620 0.008527166 3 6 0.001061827 -0.000770182 -0.001656519 4 6 -0.000498885 0.000411517 -0.003531620 5 6 -0.000498116 -0.000410891 -0.003532105 6 6 0.001063651 0.000769648 -0.001656648 7 1 -0.000050351 -0.000063941 -0.000284172 8 1 -0.000053943 -0.000020085 -0.000378013 9 1 -0.000053850 0.000020227 -0.000378105 10 1 -0.000050138 0.000063897 -0.000284190 11 6 0.008348032 0.002984522 0.015053148 12 1 -0.000025012 -0.001392828 0.000995191 13 1 0.000938121 0.000535671 0.002396023 14 6 0.008352638 -0.002990185 0.015056693 15 1 0.000938489 -0.000536138 0.002396165 16 1 -0.000024809 0.001392419 0.000995501 17 8 -0.006059143 0.000002222 -0.004754110 18 8 -0.004928221 0.000000167 -0.012713826 19 16 -0.015527452 0.000006146 -0.024778680 ------------------------------------------------------------------- Cartesian Forces: Max 0.024778680 RMS 0.005828807 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350296 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # 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 -0.711186 0.711028 -0.585990 2 6 0 -0.711157 -0.710980 -0.586031 3 6 0 -1.821436 -1.411625 -0.115254 4 6 0 -2.910044 -0.698971 0.407571 5 6 0 -2.910077 0.698856 0.407608 6 6 0 -1.821502 1.411593 -0.115177 7 1 0 -1.822265 -2.499611 -0.101425 8 1 0 -3.752326 -1.242048 0.834766 9 1 0 -3.752386 1.241869 0.834833 10 1 0 -1.822387 2.499578 -0.101288 11 6 0 0.666469 -1.259969 -0.765185 12 1 0 0.993124 -1.260944 -1.821641 13 1 0 0.778607 -2.301404 -0.438881 14 6 0 0.666428 1.260063 -0.765107 15 1 0 0.778543 2.301471 -0.438719 16 1 0 0.993082 1.261121 -1.821560 17 8 0 3.020944 0.000000 -0.196983 18 8 0 1.370705 -0.000019 1.609299 19 16 0 1.628031 0.000011 0.184496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441292 1.394723 0.000000 4 C 2.794680 2.412984 1.402245 0.000000 5 C 2.412988 2.794675 2.431595 1.397827 0.000000 6 C 1.394725 2.441288 2.823218 2.431598 1.402246 7 H 3.431837 2.160696 1.088074 2.164404 3.416525 8 H 3.883502 3.398442 2.158618 1.089435 2.158461 9 H 3.398445 3.883497 3.416470 2.158460 1.089435 10 H 2.160698 3.431835 3.911228 3.416526 2.164404 11 C 2.411405 1.493767 2.575865 3.805459 4.243126 12 H 2.884471 2.175721 3.294875 4.529891 4.903605 13 H 3.363907 2.184147 2.767068 4.109795 4.829544 14 C 1.493767 2.411394 3.708057 4.243128 3.805470 15 H 2.184145 3.363893 4.544404 4.829548 4.109813 16 H 2.175721 2.884466 4.239877 4.903608 4.529899 17 O 3.819120 3.819088 5.044602 6.002555 6.002578 18 O 3.107917 3.107907 3.893131 4.500832 4.500842 19 S 2.563422 2.563401 3.739169 4.597006 4.597020 6 7 8 9 10 6 C 0.000000 7 H 3.911228 0.000000 8 H 3.416472 2.486574 0.000000 9 H 2.158619 4.312843 2.483917 0.000000 10 H 1.088074 4.999189 4.312844 2.486574 0.000000 11 C 3.708066 2.858512 4.699565 5.324052 4.557341 12 H 4.239880 3.524181 5.438395 5.986717 5.002823 13 H 4.544413 2.630152 4.824289 5.891267 5.470700 14 C 2.575881 4.557326 5.324053 4.699580 2.858540 15 H 2.767092 5.470682 5.891270 4.824314 2.630198 16 H 3.294885 5.002814 5.986720 5.438406 3.524199 17 O 5.044658 5.451043 6.963072 6.963108 5.451138 18 O 3.893154 4.401090 5.328037 5.328052 4.401128 19 S 3.739204 4.270177 5.560018 5.560039 4.270233 11 12 13 14 15 11 C 0.000000 12 H 1.105805 0.000000 13 H 1.097103 1.743731 0.000000 14 C 2.520032 2.752902 3.578135 0.000000 15 H 3.578128 3.827443 4.602875 1.097101 0.000000 16 H 2.752908 2.522064 3.827451 1.105802 1.743734 17 O 2.730188 2.888174 3.222273 2.730251 3.222355 18 O 2.778776 3.674758 3.137195 2.778779 3.137178 19 S 1.847714 2.453100 2.531132 1.847744 2.531155 16 17 18 19 16 H 0.000000 17 O 2.888235 0.000000 18 O 3.674761 2.446619 0.000000 19 S 2.453125 1.444207 1.447853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225155 0.7399953 0.6791968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8891905516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.748354943693E-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003349373 0.000365472 0.007935684 2 6 0.003347942 -0.000367652 0.007934767 3 6 0.000938981 -0.000689334 -0.001178403 4 6 -0.000494777 0.000266094 -0.003618542 5 6 -0.000493966 -0.000265389 -0.003619029 6 6 0.000940878 0.000688772 -0.001178442 7 1 -0.000047915 -0.000056463 -0.000274857 8 1 -0.000097388 -0.000005551 -0.000441397 9 1 -0.000097288 0.000005708 -0.000441495 10 1 -0.000047683 0.000056420 -0.000274866 11 6 0.005698897 0.000278328 0.012275974 12 1 -0.000035177 -0.001391770 0.000906450 13 1 0.000630938 0.000341490 0.002134757 14 6 0.005702440 -0.000282800 0.012278940 15 1 0.000631208 -0.000341860 0.002134862 16 1 -0.000034986 0.001391420 0.000906731 17 8 -0.004598859 0.000002298 -0.005572483 18 8 -0.005037009 0.000000207 -0.010550916 19 16 -0.010255607 0.000004609 -0.019357735 ------------------------------------------------------------------- Cartesian Forces: Max 0.019357735 RMS 0.004650223 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # 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 -0.707176 0.711427 -0.576473 2 6 0 -0.707149 -0.711382 -0.576515 3 6 0 -1.820349 -1.412430 -0.116442 4 6 0 -2.910727 -0.698691 0.403001 5 6 0 -2.910759 0.698577 0.403038 6 6 0 -1.820413 1.412396 -0.116365 7 1 0 -1.822963 -2.500418 -0.105342 8 1 0 -3.754131 -1.242046 0.827727 9 1 0 -3.754190 1.241869 0.827792 10 1 0 -1.823081 2.500383 -0.105205 11 6 0 0.672222 -1.260897 -0.751253 12 1 0 0.992585 -1.281531 -1.809895 13 1 0 0.785915 -2.298084 -0.408869 14 6 0 0.672185 1.260986 -0.751172 15 1 0 0.785854 2.298146 -0.408706 16 1 0 0.992546 1.281704 -1.809810 17 8 0 3.017295 0.000002 -0.202556 18 8 0 1.366030 -0.000019 1.600381 19 16 0 1.624293 0.000013 0.176523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441628 1.393682 0.000000 4 C 2.793463 2.411507 1.402914 0.000000 5 C 2.411511 2.793457 2.432119 1.397268 0.000000 6 C 1.393684 2.441624 2.824826 2.432121 1.402915 7 H 3.432621 2.160484 1.088048 2.165147 3.416916 8 H 3.882238 3.396704 2.158703 1.089476 2.158160 9 H 3.396708 3.882232 3.417107 2.158159 1.089476 10 H 2.160487 3.432619 3.912830 3.416917 2.165147 11 C 2.413162 1.495047 2.576598 3.806035 4.243781 12 H 2.895238 2.176096 3.285957 4.524650 4.904487 13 H 3.363713 2.185170 2.768124 4.108814 4.827481 14 C 1.495049 2.413152 3.709819 4.243784 3.806046 15 H 2.185169 3.363700 4.543797 4.827485 4.108832 16 H 2.176096 2.895233 4.247144 4.904492 4.524657 17 O 3.810200 3.810170 5.040355 5.999693 5.999714 18 O 3.089180 3.089172 3.885279 4.495832 4.495841 19 S 2.551247 2.551229 3.734485 4.594114 4.594126 6 7 8 9 10 6 C 0.000000 7 H 3.912830 0.000000 8 H 3.417110 2.486670 0.000000 9 H 2.158704 4.313361 2.483915 0.000000 10 H 1.088048 5.000801 4.313362 2.486669 0.000000 11 C 3.709827 2.859993 4.699589 5.324504 4.559731 12 H 4.247146 3.509771 5.430463 5.988056 5.013663 13 H 4.543805 2.634258 4.822490 5.888391 5.470316 14 C 2.576616 4.559716 5.324506 4.699605 2.860022 15 H 2.768149 5.470299 5.888395 4.822515 2.634303 16 H 3.285967 5.013656 5.988060 5.430473 3.509788 17 O 5.040407 5.448820 6.961062 6.961096 5.448910 18 O 3.885300 4.396721 5.325005 5.325019 4.396756 19 S 3.734516 4.267924 5.558257 5.558276 4.267975 11 12 13 14 15 11 C 0.000000 12 H 1.106246 0.000000 13 H 1.098138 1.743262 0.000000 14 C 2.521884 2.772715 3.577301 0.000000 15 H 3.577296 3.849696 4.596230 1.098137 0.000000 16 H 2.772719 2.563235 3.849702 1.106245 1.743265 17 O 2.718511 2.885362 3.209800 2.718566 3.209874 18 O 2.757058 3.662201 3.107205 2.757055 3.107185 19 S 1.832239 2.446889 2.515315 1.832261 2.515331 16 17 18 19 16 H 0.000000 17 O 2.885417 0.000000 18 O 3.662200 2.444844 0.000000 19 S 2.446907 1.443660 1.447091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368287 0.7425746 0.6797853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1977349464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769271261254E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998789 0.000299767 0.007184516 2 6 0.002997525 -0.000301854 0.007183714 3 6 0.000791158 -0.000572851 -0.000733430 4 6 -0.000589979 0.000166780 -0.003630244 5 6 -0.000589160 -0.000166011 -0.003630688 6 6 0.000793034 0.000572298 -0.000733376 7 1 -0.000042667 -0.000045340 -0.000245626 8 1 -0.000139806 0.000004946 -0.000493092 9 1 -0.000139703 -0.000004780 -0.000493188 10 1 -0.000042423 0.000045300 -0.000245622 11 6 0.003578737 -0.001660357 0.009847781 12 1 -0.000072572 -0.001348491 0.000806778 13 1 0.000363272 0.000197218 0.001851173 14 6 0.003581173 0.001657082 0.009849992 15 1 0.000363449 -0.000197499 0.001851247 16 1 -0.000072421 0.001348220 0.000807009 17 8 -0.003192693 0.000002306 -0.006158130 18 8 -0.004801337 0.000000189 -0.008382735 19 16 -0.005784376 0.000003076 -0.014636080 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636080 RMS 0.003695722 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88397 # 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 -0.702980 0.711802 -0.566269 2 6 0 -0.702955 -0.711760 -0.566312 3 6 0 -1.819294 -1.413207 -0.117243 4 6 0 -2.911764 -0.698475 0.397553 5 6 0 -2.911795 0.698362 0.397589 6 6 0 -1.819356 1.413172 -0.117166 7 1 0 -1.823689 -2.501189 -0.109334 8 1 0 -3.757042 -1.241911 0.818526 9 1 0 -3.757099 1.241737 0.818590 10 1 0 -1.823803 2.501154 -0.109197 11 6 0 0.676396 -1.264224 -0.737828 12 1 0 0.991257 -1.304971 -1.797671 13 1 0 0.790532 -2.296395 -0.377852 14 6 0 0.676362 1.264308 -0.737744 15 1 0 0.790473 2.296453 -0.377687 16 1 0 0.991220 1.305140 -1.797583 17 8 0 3.014395 0.000005 -0.209739 18 8 0 1.360907 -0.000019 1.592018 19 16 0 1.622030 0.000014 0.169359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.442016 1.392805 0.000000 4 C 2.792232 2.409989 1.403334 0.000000 5 C 2.409993 2.792225 2.432556 1.396837 0.000000 6 C 1.392806 2.442012 2.826379 2.432559 1.403335 7 H 3.433379 2.160308 1.088020 2.165784 3.417319 8 H 3.880972 3.395038 2.158674 1.089512 2.157844 9 H 3.395041 3.880966 3.417542 2.157843 1.089512 10 H 2.160310 3.433376 3.914372 3.417320 2.165783 11 C 2.415945 1.495742 2.576004 3.805792 4.244529 12 H 2.907605 2.176809 3.276393 4.518896 4.905744 13 H 3.363827 2.185655 2.767514 4.106288 4.824635 14 C 1.495744 2.415937 3.712467 4.244533 3.805804 15 H 2.185655 3.363816 4.543159 4.824640 4.106305 16 H 2.176809 2.907601 4.255813 4.905749 4.518903 17 O 3.801663 3.801637 5.036891 5.998002 5.998022 18 O 3.069938 3.069933 3.877158 4.491136 4.491144 19 S 2.540367 2.540353 3.731226 4.592956 4.592967 6 7 8 9 10 6 C 0.000000 7 H 3.914372 0.000000 8 H 3.417545 2.486877 0.000000 9 H 2.158675 4.313770 2.483648 0.000000 10 H 1.088020 5.002343 4.313771 2.486876 0.000000 11 C 3.712473 2.859286 4.698735 5.325238 4.563359 12 H 4.255814 3.493614 5.421698 5.989777 5.026141 13 H 4.543167 2.635943 4.819096 5.884794 5.470229 14 C 2.576021 4.563346 5.325240 4.698750 2.859315 15 H 2.767538 5.470213 5.884798 4.819120 2.635988 16 H 3.276402 5.026135 5.989782 5.421708 3.493630 17 O 5.036939 5.447303 6.960750 6.960782 5.447386 18 O 3.877176 4.392278 5.322968 5.322981 4.392309 19 S 3.731253 4.266927 5.558616 5.558633 4.266973 11 12 13 14 15 11 C 0.000000 12 H 1.106374 0.000000 13 H 1.099085 1.743301 0.000000 14 C 2.528532 2.797106 3.580666 0.000000 15 H 3.580662 3.876458 4.592848 1.099084 0.000000 16 H 2.797110 2.610111 3.876463 1.106373 1.743303 17 O 2.709869 2.884021 3.201137 2.709917 3.201204 18 O 2.737691 3.650963 3.078808 2.737684 3.078784 19 S 1.820854 2.443373 2.502863 1.820870 2.502874 16 17 18 19 16 H 0.000000 17 O 2.884070 0.000000 18 O 3.650958 2.445475 0.000000 19 S 2.443386 1.443050 1.446424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489426 0.7448941 0.6800204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4487083816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786692975919E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539994 0.000233933 0.006339079 2 6 0.002538975 -0.000235844 0.006338478 3 6 0.000611768 -0.000439009 -0.000353625 4 6 -0.000774495 0.000103468 -0.003574713 5 6 -0.000773711 -0.000102661 -0.003575064 6 6 0.000613524 0.000438507 -0.000353489 7 1 -0.000035407 -0.000032927 -0.000197598 8 1 -0.000176494 0.000010902 -0.000526570 9 1 -0.000176394 -0.000010737 -0.000526652 10 1 -0.000035165 0.000032892 -0.000197581 11 6 0.002096296 -0.002683518 0.007927329 12 1 -0.000112024 -0.001250864 0.000711996 13 1 0.000166892 0.000111876 0.001570225 14 6 0.002097780 0.002681226 0.007928780 15 1 0.000166993 -0.000112087 0.001570275 16 1 -0.000111926 0.001250672 0.000712172 17 8 -0.002007315 0.000002241 -0.006447018 18 8 -0.004189160 0.000000122 -0.006448886 19 16 -0.002440133 0.000001807 -0.010897136 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897136 RMS 0.002990451 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196798 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12781 # 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 -0.698877 0.712132 -0.555726 2 6 0 -0.698853 -0.712093 -0.555770 3 6 0 -1.818391 -1.413891 -0.117590 4 6 0 -2.913376 -0.698306 0.391252 5 6 0 -2.913405 0.698194 0.391288 6 6 0 -1.818449 1.413856 -0.117512 7 1 0 -1.824390 -2.501857 -0.112894 8 1 0 -3.761220 -1.241693 0.807175 9 1 0 -3.761274 1.241523 0.807237 10 1 0 -1.824498 2.501821 -0.112756 11 6 0 0.679210 -1.269232 -0.724924 12 1 0 0.989025 -1.330109 -1.785171 13 1 0 0.792718 -2.295857 -0.346783 14 6 0 0.679177 1.269313 -0.724838 15 1 0 0.792660 2.295911 -0.346618 16 1 0 0.988989 1.330274 -1.785080 17 8 0 3.012343 0.000008 -0.218420 18 8 0 1.355902 -0.000018 1.584474 19 16 0 1.621208 0.000015 0.163058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442386 1.392080 0.000000 4 C 2.791077 2.408558 1.403558 0.000000 5 C 2.408561 2.791070 2.432883 1.396500 0.000000 6 C 1.392081 2.442381 2.827747 2.432886 1.403559 7 H 3.434036 2.160145 1.087993 2.166299 3.417672 8 H 3.879804 3.393550 2.158571 1.089542 2.157525 9 H 3.393553 3.879797 3.417795 2.157524 1.089542 10 H 2.160147 3.434034 3.915720 3.417674 2.166298 11 C 2.419412 1.496020 2.574450 3.805060 4.245419 12 H 2.920838 2.177683 3.266409 4.512729 4.907133 13 H 3.364002 2.185581 2.765552 4.102681 4.821249 14 C 1.496022 2.419405 3.715667 4.245423 3.805071 15 H 2.185581 3.363992 4.542320 4.821254 4.102697 16 H 2.177683 2.920836 4.265249 4.907139 4.512736 17 O 3.793949 3.793925 5.034408 5.997790 5.997808 18 O 3.051185 3.051183 3.869391 4.487551 4.487558 19 S 2.531117 2.531106 3.729441 4.593710 4.593720 6 7 8 9 10 6 C 0.000000 7 H 3.915720 0.000000 8 H 3.417798 2.487137 0.000000 9 H 2.158571 4.314053 2.483216 0.000000 10 H 1.087993 5.003678 4.314054 2.487135 0.000000 11 C 3.715671 2.856914 4.697393 5.326285 4.567729 12 H 4.265248 3.476321 5.412291 5.991595 5.039502 13 H 4.542326 2.635601 4.814689 5.880787 5.470128 14 C 2.574466 4.567718 5.326288 4.697408 2.856941 15 H 2.765575 5.470114 5.880791 4.814710 2.635642 16 H 3.266417 5.039498 5.991601 5.412300 3.476334 17 O 5.034451 5.446508 6.962386 6.962415 5.446583 18 O 3.869406 4.387996 5.322676 5.322689 4.388022 19 S 3.729465 4.267043 5.561228 5.561243 4.267083 11 12 13 14 15 11 C 0.000000 12 H 1.106262 0.000000 13 H 1.099924 1.743607 0.000000 14 C 2.538545 2.824413 3.586956 0.000000 15 H 3.586952 3.905895 4.591767 1.099924 0.000000 16 H 2.824416 2.660384 3.905899 1.106261 1.743609 17 O 2.703891 2.884049 3.195967 2.703933 3.196028 18 O 2.720686 3.641188 3.052508 2.720676 3.052482 19 S 1.812970 2.442229 2.493464 1.812980 2.493471 16 17 18 19 16 H 0.000000 17 O 2.884093 0.000000 18 O 3.641181 2.448311 0.000000 19 S 2.442239 1.442491 1.445964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591334 0.7468210 0.6798739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6401713364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.801416457278E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043315 0.000175534 0.005486100 2 6 0.002042534 -0.000177225 0.005485710 3 6 0.000407987 -0.000307665 -0.000058996 4 6 -0.001011989 0.000064994 -0.003472923 5 6 -0.001011277 -0.000064178 -0.003473157 6 6 0.000409534 0.000307251 -0.000058803 7 1 -0.000028000 -0.000021707 -0.000138343 8 1 -0.000203966 0.000013036 -0.000540030 9 1 -0.000203870 -0.000012877 -0.000540090 10 1 -0.000027773 0.000021679 -0.000138315 11 6 0.001180371 -0.002929187 0.006499577 12 1 -0.000136888 -0.001106715 0.000628886 13 1 0.000048812 0.000075066 0.001312862 14 6 0.001181163 0.002927555 0.006500429 15 1 0.000048855 -0.000075232 0.001312884 16 1 -0.000136834 0.001106582 0.000629013 17 8 -0.001132796 0.000002123 -0.006446038 18 8 -0.003250910 0.000000017 -0.004870619 19 16 -0.000218266 0.000000948 -0.008118147 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118147 RMS 0.002478946 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018137 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37178 # 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 -0.695092 0.712409 -0.545090 2 6 0 -0.695070 -0.712374 -0.545134 3 6 0 -1.817766 -1.414439 -0.117476 4 6 0 -2.915780 -0.698169 0.384104 5 6 0 -2.915808 0.698059 0.384139 6 6 0 -1.817821 1.414403 -0.117399 7 1 0 -1.825045 -2.502383 -0.115561 8 1 0 -3.766751 -1.241452 0.793787 9 1 0 -3.766804 1.241285 0.793848 10 1 0 -1.825148 2.502347 -0.115423 11 6 0 0.681034 -1.275047 -0.712376 12 1 0 0.986020 -1.355658 -1.772447 13 1 0 0.793182 -2.295828 -0.316285 14 6 0 0.681003 1.275125 -0.712288 15 1 0 0.793125 2.295878 -0.316120 16 1 0 0.985986 1.355820 -1.772353 17 8 0 3.011066 0.000011 -0.228409 18 8 0 1.351700 -0.000019 1.577833 19 16 0 1.621622 0.000016 0.157542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442689 1.391486 0.000000 4 C 2.790087 2.407330 1.403659 0.000000 5 C 2.407333 2.790080 2.433097 1.396228 0.000000 6 C 1.391487 2.442684 2.828842 2.433100 1.403661 7 H 3.434556 2.159979 1.087970 2.166693 3.417937 8 H 3.878821 3.392324 2.158441 1.089564 2.157225 9 H 3.392326 3.878815 3.417913 2.157224 1.089564 10 H 2.159981 3.434553 3.916793 3.417939 2.166692 11 C 2.423157 1.496073 2.572418 3.804225 4.246500 12 H 2.934186 2.178572 3.256317 4.506334 4.908450 13 H 3.364046 2.185085 2.762865 4.098714 4.817734 14 C 1.496075 2.423152 3.719059 4.246505 3.804235 15 H 2.185084 3.364038 4.541218 4.817739 4.098728 16 H 2.178572 2.934185 4.274807 4.908457 4.506340 17 O 3.787268 3.787248 5.032950 5.999177 5.999193 18 O 3.033762 3.033761 3.862664 4.485955 4.485961 19 S 2.523561 2.523552 3.729036 4.596391 4.596399 6 7 8 9 10 6 C 0.000000 7 H 3.916793 0.000000 8 H 3.417916 2.487385 0.000000 9 H 2.158442 4.314221 2.482737 0.000000 10 H 1.087970 5.004730 4.314222 2.487383 0.000000 11 C 3.719061 2.853590 4.696004 5.327654 4.572308 12 H 4.274804 3.458661 5.402540 5.993273 5.052979 13 H 4.541224 2.634021 4.810090 5.876822 5.469779 14 C 2.572433 4.572299 5.327658 4.696017 2.853614 15 H 2.762885 5.469767 5.876825 4.810109 2.634058 16 H 3.256323 5.052978 5.993280 5.402547 3.458672 17 O 5.032989 5.446345 6.965983 6.966009 5.446413 18 O 3.862676 4.384190 5.324888 5.324899 4.384212 19 S 3.729056 4.268032 5.566024 5.566037 4.268067 11 12 13 14 15 11 C 0.000000 12 H 1.106013 0.000000 13 H 1.100663 1.743993 0.000000 14 C 2.550172 2.852716 3.594594 0.000000 15 H 3.594592 3.935965 4.591707 1.100663 0.000000 16 H 2.852720 2.711479 3.935968 1.106012 1.743995 17 O 2.699823 2.884909 3.193369 2.699861 3.193424 18 O 2.705651 3.632610 3.028262 2.705639 3.028235 19 S 1.807553 2.442682 2.486307 1.807560 2.486312 16 17 18 19 16 H 0.000000 17 O 2.884949 0.000000 18 O 3.632601 2.452755 0.000000 19 S 2.442690 1.442051 1.445713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680547 0.7482716 0.6793496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7793084356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.813973454969E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001565025 0.000129636 0.004696792 2 6 0.001564474 -0.000131091 0.004696599 3 6 0.000195595 -0.000192840 0.000147855 4 6 -0.001255921 0.000041979 -0.003347151 5 6 -0.001255305 -0.000041180 -0.003347265 6 6 0.000196900 0.000192518 0.000148081 7 1 -0.000022678 -0.000012932 -0.000078616 8 1 -0.000221319 0.000012798 -0.000536843 9 1 -0.000221230 -0.000012652 -0.000536876 10 1 -0.000022476 0.000012913 -0.000078584 11 6 0.000655692 -0.002692754 0.005436709 12 1 -0.000144692 -0.000937634 0.000556186 13 1 -0.000008385 0.000066926 0.001087349 14 6 0.000656059 0.002691514 0.005437126 15 1 -0.000008373 -0.000067062 0.001087354 16 1 -0.000144670 0.000937535 0.000556273 17 8 -0.000557721 0.000001968 -0.006220660 18 8 -0.002094124 -0.000000084 -0.003622975 19 16 0.001123150 0.000000443 -0.006081355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220660 RMS 0.002092292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771952 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61583 # 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 -0.691784 0.712636 -0.534482 2 6 0 -0.691762 -0.712604 -0.534527 3 6 0 -1.817542 -1.414833 -0.116944 4 6 0 -2.919148 -0.698051 0.376083 5 6 0 -2.919175 0.697943 0.376118 6 6 0 -1.817595 1.414796 -0.116866 7 1 0 -1.825697 -2.502758 -0.117052 8 1 0 -3.773671 -1.241235 0.778481 9 1 0 -3.773722 1.241073 0.778541 10 1 0 -1.825795 2.502721 -0.116913 11 6 0 0.682185 -1.280952 -0.700028 12 1 0 0.982452 -1.380507 -1.759523 13 1 0 0.792655 -2.295795 -0.286762 14 6 0 0.682154 1.281027 -0.699940 15 1 0 0.792598 2.295842 -0.286596 16 1 0 0.982418 1.380667 -1.759427 17 8 0 3.010402 0.000014 -0.239509 18 8 0 1.349029 -0.000019 1.572129 19 16 0 1.623038 0.000016 0.152721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442907 1.391000 0.000000 4 C 2.789323 2.406381 1.403705 0.000000 5 C 2.406384 2.789316 2.433213 1.395994 0.000000 6 C 1.391001 2.442902 2.829629 2.433216 1.403706 7 H 3.434933 2.159802 1.087956 2.166976 3.418099 8 H 3.878082 3.391402 2.158324 1.089579 2.156959 9 H 3.391403 3.878076 3.417947 2.156958 1.089579 10 H 2.159803 3.434930 3.917562 3.418100 2.166976 11 C 2.426847 1.496042 2.570321 3.803602 4.247813 12 H 2.947039 2.179381 3.246415 4.499894 4.909543 13 H 3.363864 2.184348 2.760084 4.095074 4.814516 14 C 1.496045 2.426844 3.722368 4.247818 3.803612 15 H 2.184348 3.363858 4.539903 4.814519 4.095086 16 H 2.179382 2.947040 4.283964 4.909551 4.499900 17 O 3.781669 3.781651 5.032481 6.002151 6.002166 18 O 3.018378 3.018379 3.857699 4.487217 4.487222 19 S 2.517633 2.517626 3.729894 4.600940 4.600947 6 7 8 9 10 6 C 0.000000 7 H 3.917562 0.000000 8 H 3.417950 2.487574 0.000000 9 H 2.158324 4.314296 2.482308 0.000000 10 H 1.087956 5.005479 4.314297 2.487572 0.000000 11 C 3.722370 2.849937 4.694915 5.329341 4.576698 12 H 4.283959 3.441345 5.392733 5.994634 5.065953 13 H 4.539907 2.631995 4.806056 5.873338 5.469084 14 C 2.570334 4.576691 5.329345 4.694926 2.849959 15 H 2.760101 5.469074 5.873340 4.806072 2.632028 16 H 3.246420 5.065954 5.994642 5.392739 3.441354 17 O 5.032515 5.446716 6.971417 6.971441 5.446776 18 O 3.857709 4.381315 5.330343 5.330353 4.381333 19 S 3.729911 4.269710 5.572859 5.572871 4.269740 11 12 13 14 15 11 C 0.000000 12 H 1.105713 0.000000 13 H 1.101317 1.744363 0.000000 14 C 2.561979 2.880392 3.602303 0.000000 15 H 3.602300 3.964984 4.591637 1.101317 0.000000 16 H 2.880396 2.761173 3.964988 1.105713 1.744365 17 O 2.696951 2.885977 3.192394 2.696985 3.192444 18 O 2.692242 3.624919 3.005931 2.692229 3.005903 19 S 1.803680 2.443946 2.480611 1.803686 2.480614 16 17 18 19 16 H 0.000000 17 O 2.886013 0.000000 18 O 3.624909 2.458088 0.000000 19 S 2.443952 1.441743 1.445614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763104 0.7491915 0.6784589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8740924181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824734724825E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 0.001138740 0.000096287 0.004011950 2 6 0.001138368 -0.000097512 0.004011895 3 6 -0.000009027 -0.000101463 0.000275122 4 6 -0.001466832 0.000027837 -0.003212565 5 6 -0.001466312 -0.000027090 -0.003212555 6 6 -0.000007967 0.000101229 0.000275340 7 1 -0.000020996 -0.000006597 -0.000027872 8 1 -0.000229480 0.000011625 -0.000522724 9 1 -0.000229402 -0.000011490 -0.000522731 10 1 -0.000020825 0.000006582 -0.000027837 11 6 0.000354277 -0.002247338 0.004610168 12 1 -0.000141018 -0.000766347 0.000489813 13 1 -0.000029510 0.000069442 0.000893648 14 6 0.000354405 0.002246325 0.004610303 15 1 -0.000029510 -0.000069554 0.000893631 16 1 -0.000141014 0.000766260 0.000489869 17 8 -0.000216964 0.000001786 -0.005856248 18 8 -0.000843359 -0.000000181 -0.002622477 19 16 0.001866427 0.000000198 -0.004556729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856248 RMS 0.001791358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347592 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85987 # 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 -0.689061 0.712820 -0.523973 2 6 0 -0.689041 -0.712791 -0.524018 3 6 0 -1.817826 -1.415075 -0.116074 4 6 0 -2.923569 -0.697944 0.367184 5 6 0 -2.923595 0.697838 0.367219 6 6 0 -1.817876 1.415038 -0.115995 7 1 0 -1.826449 -2.502991 -0.117312 8 1 0 -3.781944 -1.241070 0.761405 9 1 0 -3.781992 1.240912 0.761465 10 1 0 -1.826541 2.502954 -0.117172 11 6 0 0.682847 -1.286465 -0.687848 12 1 0 0.978486 -1.403752 -1.746525 13 1 0 0.791650 -2.295476 -0.258631 14 6 0 0.682816 1.286538 -0.687760 15 1 0 0.791593 2.295518 -0.258466 16 1 0 0.978452 1.403909 -1.746428 17 8 0 3.010175 0.000018 -0.251509 18 8 0 1.348587 -0.000019 1.567447 19 16 0 1.625245 0.000016 0.148561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443037 1.390604 0.000000 4 C 2.788806 2.405738 1.403739 0.000000 5 C 2.405741 2.788801 2.433249 1.395783 0.000000 6 C 1.390604 2.443033 2.830114 2.433252 1.403740 7 H 3.435180 2.159612 1.087951 2.167165 3.418159 8 H 3.877603 3.390788 2.158241 1.089589 2.156737 9 H 3.390789 3.877598 3.417936 2.156736 1.089589 10 H 2.159613 3.435178 3.918039 3.418160 2.167165 11 C 2.430253 1.496001 2.568430 3.803378 4.249359 12 H 2.958923 2.180046 3.236953 4.493547 4.910278 13 H 3.363444 2.183522 2.757679 4.092261 4.811929 14 C 1.496003 2.430251 3.725420 4.249364 3.803386 15 H 2.183521 3.363439 4.538485 4.811932 4.092271 16 H 2.180046 2.958926 4.292308 4.910287 4.493552 17 O 3.777125 3.777110 5.032935 6.006601 6.006613 18 O 3.005692 3.005694 3.855230 4.492109 4.492114 19 S 2.513245 2.513240 3.731923 4.607239 4.607245 6 7 8 9 10 6 C 0.000000 7 H 3.918039 0.000000 8 H 3.417939 2.487680 0.000000 9 H 2.158241 4.314303 2.481982 0.000000 10 H 1.087951 5.005945 4.314304 2.487678 0.000000 11 C 3.725420 2.846404 4.694332 5.331316 4.580655 12 H 4.292302 3.424956 5.383110 5.995533 5.077925 13 H 4.538490 2.630109 4.803125 5.870675 5.468077 14 C 2.568442 4.580650 5.331320 4.694342 2.846422 15 H 2.757693 5.468067 5.870676 4.803138 2.630137 16 H 3.236957 5.077929 5.995541 5.383114 3.424962 17 O 5.032964 5.447568 6.978480 6.978500 5.447620 18 O 3.855237 4.379970 5.339687 5.339696 4.379984 19 S 3.731938 4.271993 5.581537 5.581548 4.272018 11 12 13 14 15 11 C 0.000000 12 H 1.105421 0.000000 13 H 1.101893 1.744680 0.000000 14 C 2.573003 2.906211 3.609268 0.000000 15 H 3.609266 3.991723 4.590994 1.101893 0.000000 16 H 2.906215 2.807662 3.991727 1.105420 1.744681 17 O 2.694789 2.886764 3.192365 2.694819 3.192409 18 O 2.680394 3.617990 2.985609 2.680380 2.985581 19 S 1.800757 2.445448 2.475877 1.800762 2.475879 16 17 18 19 16 H 0.000000 17 O 2.886796 0.000000 18 O 3.617981 2.463631 0.000000 19 S 2.445453 1.441558 1.445606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842335 0.7495428 0.6772166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9292501539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.834027975096E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779934 0.000072371 0.003446214 2 6 0.000779690 -0.000073386 0.003446242 3 6 -0.000193292 -0.000035185 0.000335220 4 6 -0.001620818 0.000018332 -0.003076888 5 6 -0.001620386 -0.000017646 -0.003076793 6 6 -0.000192443 0.000035024 0.000335425 7 1 -0.000023220 -0.000002151 0.000008467 8 1 -0.000230121 0.000010449 -0.000502838 9 1 -0.000230054 -0.000010337 -0.000502826 10 1 -0.000023079 0.000002140 0.000008496 11 6 0.000164906 -0.001769183 0.003942387 12 1 -0.000132117 -0.000609579 0.000427196 13 1 -0.000033882 0.000071340 0.000730398 14 6 0.000164915 0.001768317 0.003942341 15 1 -0.000033886 -0.000071429 0.000730364 16 1 -0.000132120 0.000609494 0.000427227 17 8 -0.000040107 0.000001593 -0.005432481 18 8 0.000382196 -0.000000253 -0.001804182 19 16 0.002233881 0.000000090 -0.003383969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432481 RMS 0.001561916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618635 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10385 # 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 -0.686992 0.712964 -0.513631 2 6 0 -0.686972 -0.712938 -0.513676 3 6 0 -1.818686 -1.415187 -0.114984 4 6 0 -2.929002 -0.697846 0.357482 5 6 0 -2.929026 0.697742 0.357517 6 6 0 -1.818734 1.415150 -0.114905 7 1 0 -1.827434 -2.503106 -0.116523 8 1 0 -3.791410 -1.240965 0.742823 9 1 0 -3.791455 1.240810 0.742884 10 1 0 -1.827522 2.503068 -0.116382 11 6 0 0.683097 -1.291307 -0.675933 12 1 0 0.974237 -1.424700 -1.733689 13 1 0 0.790452 -2.294797 -0.232370 14 6 0 0.683067 1.291377 -0.675845 15 1 0 0.790395 2.294837 -0.232207 16 1 0 0.974202 1.424854 -1.733590 17 8 0 3.010212 0.000022 -0.264153 18 8 0 1.350909 -0.000020 1.563903 19 16 0 1.628048 0.000016 0.145075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443088 1.390282 0.000000 4 C 2.788518 2.405377 1.403782 0.000000 5 C 2.405379 2.788512 2.433224 1.395588 0.000000 6 C 1.390283 2.443084 2.830337 2.433227 1.403783 7 H 3.435318 2.159417 1.087955 2.167278 3.418135 8 H 3.877361 3.390447 2.158199 1.089593 2.156560 9 H 3.390449 3.877356 3.417905 2.156559 1.089593 10 H 2.159418 3.435316 3.918265 3.418136 2.167278 11 C 2.433227 1.495971 2.566891 3.803604 4.251091 12 H 2.969483 2.180516 3.228113 4.487380 4.910536 13 H 3.362823 2.182703 2.755920 4.090540 4.810174 14 C 1.495973 2.433226 3.728113 4.251095 3.803611 15 H 2.182702 3.362818 4.537105 4.810175 4.090547 16 H 2.180517 2.969486 4.299529 4.910544 4.487384 17 O 3.773571 3.773558 5.034215 6.012296 6.012307 18 O 2.996253 2.996255 3.855864 4.501116 4.501120 19 S 2.510299 2.510294 3.735025 4.615066 4.615071 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 3.417907 2.487705 0.000000 9 H 2.158199 4.314263 2.481775 0.000000 10 H 1.087955 5.006174 4.314264 2.487703 0.000000 11 C 3.728112 2.843266 4.694317 5.333505 4.584059 12 H 4.299522 3.409918 5.373849 5.995846 5.088506 13 H 4.537108 2.628715 4.801564 5.869030 5.466878 14 C 2.566901 4.584055 5.333509 4.694325 2.843281 15 H 2.755932 5.466869 5.869029 4.801575 2.628738 16 H 3.228116 5.088511 5.995855 5.373852 3.409922 17 O 5.034240 5.448877 6.986852 6.986870 5.448922 18 O 3.855870 4.380769 5.353275 5.353283 4.380780 19 S 3.735037 4.274858 5.591767 5.591776 4.274880 11 12 13 14 15 11 C 0.000000 12 H 1.105171 0.000000 13 H 1.102390 1.744936 0.000000 14 C 2.582685 2.929316 3.615086 0.000000 15 H 3.615084 4.015371 4.589634 1.102390 0.000000 16 H 2.929320 2.849555 4.015375 1.105170 1.744938 17 O 2.693057 2.886964 3.192889 2.693083 3.192927 18 O 2.670254 3.611884 2.967610 2.670242 2.967584 19 S 1.798472 2.446843 2.471882 1.798476 2.471883 16 17 18 19 16 H 0.000000 17 O 2.886993 0.000000 18 O 3.611874 2.468821 0.000000 19 S 2.446847 1.441473 1.445641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918888 0.7493167 0.6756530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9472546303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.842179338417E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492153 0.000054542 0.002996104 2 6 0.000491992 -0.000055375 0.002996169 3 6 -0.000349127 0.000008107 0.000342592 4 6 -0.001711209 0.000011156 -0.002943626 5 6 -0.001710853 -0.000010547 -0.002943484 6 6 -0.000348458 -0.000008219 0.000342765 7 1 -0.000028386 0.000000918 0.000029595 8 1 -0.000225206 0.000009633 -0.000480540 9 1 -0.000225148 -0.000009536 -0.000480515 10 1 -0.000028273 -0.000000925 0.000029621 11 6 0.000031462 -0.001345154 0.003401534 12 1 -0.000121870 -0.000476861 0.000368792 13 1 -0.000032382 0.000068429 0.000597201 14 6 0.000031430 0.001344400 0.003401380 15 1 -0.000032386 -0.000068499 0.000597155 16 1 -0.000121878 0.000476776 0.000368800 17 8 0.000029223 0.000001401 -0.005012693 18 8 0.001482172 -0.000000297 -0.001139885 19 16 0.002376745 0.000000052 -0.002470965 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012693 RMS 0.001397316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471387 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34780 # 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 -0.685587 0.713072 -0.503546 2 6 0 -0.685568 -0.713049 -0.503591 3 6 0 -1.820132 -1.415199 -0.113822 4 6 0 -2.935272 -0.697756 0.347154 5 6 0 -2.935295 0.697654 0.347190 6 6 0 -1.820178 1.415162 -0.113742 7 1 0 -1.828769 -2.503130 -0.115036 8 1 0 -3.801772 -1.240911 0.723151 9 1 0 -3.801815 1.240760 0.723213 10 1 0 -1.828853 2.503092 -0.114894 11 6 0 0.682970 -1.295362 -0.664421 12 1 0 0.969797 -1.442951 -1.721273 13 1 0 0.789187 -2.293818 -0.208358 14 6 0 0.682939 1.295430 -0.664334 15 1 0 0.789129 2.293855 -0.208197 16 1 0 0.969762 1.443101 -1.721175 17 8 0 3.010353 0.000025 -0.277159 18 8 0 1.356198 -0.000021 1.561555 19 16 0 1.631261 0.000016 0.142274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443075 1.390026 0.000000 4 C 2.788406 2.405238 1.403838 0.000000 5 C 2.405239 2.788401 2.433161 1.395410 0.000000 6 C 1.390026 2.443072 2.830361 2.433163 1.403839 7 H 3.435369 2.159230 1.087966 2.167336 3.418051 8 H 3.877299 3.390319 2.158193 1.089594 2.156424 9 H 3.390320 3.877295 3.417867 2.156423 1.089594 10 H 2.159231 3.435367 3.918302 3.418052 2.167336 11 C 2.435701 1.495945 2.565744 3.804221 4.252919 12 H 2.978521 2.180766 3.219996 4.481436 4.910242 13 H 3.362065 2.181948 2.754896 4.089939 4.809294 14 C 1.495947 2.435700 3.730408 4.252923 3.804226 15 H 2.181947 3.362061 4.535883 4.809294 4.089945 16 H 2.180767 2.978525 4.305459 4.910249 4.481439 17 O 3.770897 3.770886 5.036182 6.018897 6.018906 18 O 2.990323 2.990325 3.859883 4.514235 4.514238 19 S 2.508649 2.508645 3.739056 4.624077 4.624081 6 7 8 9 10 6 C 0.000000 7 H 3.918302 0.000000 8 H 3.417869 2.487669 0.000000 9 H 2.158193 4.314196 2.481671 0.000000 10 H 1.087966 5.006223 4.314197 2.487667 0.000000 11 C 3.730407 2.840662 4.694809 5.335799 4.586883 12 H 4.305452 3.396461 5.365063 5.995507 5.097465 13 H 4.535886 2.627967 4.801377 5.868421 5.465639 14 C 2.565752 4.586880 5.335802 4.694816 2.840674 15 H 2.754906 5.465632 5.868420 4.801385 2.627987 16 H 3.219998 5.097470 5.995515 5.365065 3.396463 17 O 5.036203 5.450612 6.996113 6.996128 5.450650 18 O 3.859887 4.384123 5.370976 5.370982 4.384131 19 S 3.739066 4.278290 5.603139 5.603147 4.278307 11 12 13 14 15 11 C 0.000000 12 H 1.104983 0.000000 13 H 1.102810 1.745138 0.000000 14 C 2.590792 2.949260 3.619655 0.000000 15 H 3.619653 4.035561 4.587673 1.102810 0.000000 16 H 2.949265 2.886052 4.035566 1.104983 1.745140 17 O 2.691600 2.886436 3.193749 2.691623 3.193782 18 O 2.661976 3.606704 2.952220 2.661964 2.952195 19 S 1.796669 2.447958 2.468544 1.796672 2.468544 16 17 18 19 16 H 0.000000 17 O 2.886461 0.000000 18 O 3.606695 2.473277 0.000000 19 S 2.447962 1.441464 1.445689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991901 0.7485531 0.6738240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9310956266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.849497323915E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271372 0.000040632 0.002646677 2 6 0.000271262 -0.000041312 0.002646754 3 6 -0.000472702 0.000033162 0.000313176 4 6 -0.001745145 0.000005445 -0.002814920 5 6 -0.001744854 -0.000004916 -0.002814761 6 6 -0.000472174 -0.000033237 0.000313323 7 1 -0.000034914 0.000002908 0.000038174 8 1 -0.000216830 0.000009093 -0.000457575 9 1 -0.000216784 -0.000009010 -0.000457544 10 1 -0.000034823 -0.000002915 0.000038196 11 6 -0.000068082 -0.001005056 0.002975883 12 1 -0.000112016 -0.000371560 0.000317216 13 1 -0.000029797 0.000061549 0.000493156 14 6 -0.000068130 0.001004399 0.002975671 15 1 -0.000029797 -0.000061601 0.000493101 16 1 -0.000112023 0.000371477 0.000317210 17 8 0.000032234 0.000001219 -0.004638342 18 8 0.002390026 -0.000000311 -0.000620210 19 16 0.002393176 0.000000034 -0.001765186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638342 RMS 0.001287271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933531 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59177 # 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 -0.684796 0.713145 -0.493796 2 6 0 -0.684777 -0.713124 -0.493840 3 6 0 -1.822111 -1.415147 -0.112725 4 6 0 -2.942126 -0.697676 0.336434 5 6 0 -2.942148 0.697576 0.336471 6 6 0 -1.822154 1.415109 -0.112644 7 1 0 -1.830509 -2.503094 -0.113244 8 1 0 -3.812664 -1.240896 0.702881 9 1 0 -3.812705 1.240748 0.702944 10 1 0 -1.830588 2.503056 -0.113101 11 6 0 0.682505 -1.298646 -0.653402 12 1 0 0.965262 -1.458486 -1.709443 13 1 0 0.787895 -2.292640 -0.186684 14 6 0 0.682474 1.298711 -0.653316 15 1 0 0.787837 2.292674 -0.186525 16 1 0 0.965227 1.458633 -1.709345 17 8 0 3.010467 0.000029 -0.290280 18 8 0 1.364270 -0.000022 1.560340 19 16 0 1.634713 0.000016 0.140131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443016 1.389825 0.000000 4 C 2.788411 2.405248 1.403903 0.000000 5 C 2.405250 2.788408 2.433076 1.395253 0.000000 6 C 1.389825 2.443013 2.830256 2.433078 1.403903 7 H 3.435356 2.159062 1.087980 2.167357 3.417935 8 H 3.877354 3.390334 2.158212 1.089590 2.156323 9 H 3.390335 3.877350 3.417830 2.156323 1.089590 10 H 2.159063 3.435354 3.918212 3.417936 2.167357 11 C 2.437681 1.495913 2.564957 3.805114 4.254746 12 H 2.986046 2.180799 3.212605 4.475726 4.909402 13 H 3.361231 2.181279 2.754558 4.090308 4.809190 14 C 1.495915 2.437681 3.732319 4.254749 3.805118 15 H 2.181279 3.361228 4.534888 4.809190 4.090312 16 H 2.180800 2.986050 4.310111 4.909408 4.475729 17 O 3.768941 3.768932 5.038656 6.026021 6.026028 18 O 2.987767 2.987769 3.867136 4.530972 4.530975 19 S 2.508094 2.508091 3.743829 4.633872 4.633875 6 7 8 9 10 6 C 0.000000 7 H 3.918212 0.000000 8 H 3.417832 2.487598 0.000000 9 H 2.158212 4.314119 2.481645 0.000000 10 H 1.087980 5.006150 4.314120 2.487596 0.000000 11 C 3.732318 2.838609 4.695677 5.338081 4.589172 12 H 4.310105 3.384581 5.356793 5.994535 5.104792 13 H 4.534891 2.627874 4.802357 5.868713 5.464482 14 C 2.564963 4.589170 5.338084 4.695682 2.838619 15 H 2.754566 5.464476 5.868711 4.802363 2.627890 16 H 3.212607 5.104798 5.994542 5.356794 3.384582 17 O 5.038674 5.452707 7.005810 7.005823 5.452738 18 O 3.867139 4.390087 5.392184 5.392189 4.390094 19 S 3.743837 4.282234 5.615200 5.615206 4.282248 11 12 13 14 15 11 C 0.000000 12 H 1.104864 0.000000 13 H 1.103157 1.745299 0.000000 14 C 2.597357 2.966060 3.623074 0.000000 15 H 3.623072 4.052402 4.585314 1.103158 0.000000 16 H 2.966064 2.917119 4.052406 1.104863 1.745300 17 O 2.690320 2.885161 3.194822 2.690339 3.194851 18 O 2.655538 3.602473 2.939456 2.655527 2.939433 19 S 1.795249 2.448738 2.465802 1.795251 2.465803 16 17 18 19 16 H 0.000000 17 O 2.885183 0.000000 18 O 3.602465 2.476845 0.000000 19 S 2.448742 1.441510 1.445730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060334 0.7473396 0.6718035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857821848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.856237741997E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108599 0.000029646 0.002377785 2 6 0.000108522 -0.000030205 0.002377861 3 6 -0.000564114 0.000045777 0.000262532 4 6 -0.001736735 0.000001138 -0.002692588 5 6 -0.001736497 -0.000000683 -0.002692431 6 6 -0.000563694 -0.000045830 0.000262657 7 1 -0.000041321 0.000004032 0.000038308 8 1 -0.000206812 0.000008628 -0.000434901 9 1 -0.000206775 -0.000008557 -0.000434870 10 1 -0.000041249 -0.000004036 0.000038325 11 6 -0.000141653 -0.000749207 0.002653425 12 1 -0.000103165 -0.000292394 0.000275081 13 1 -0.000027785 0.000053514 0.000415306 14 6 -0.000141700 0.000748638 0.002653187 15 1 -0.000027783 -0.000053553 0.000415249 16 1 -0.000103171 0.000292315 0.000275066 17 8 -0.000002067 0.000001051 -0.004327303 18 8 0.003083113 -0.000000302 -0.000234218 19 16 0.002344284 0.000000027 -0.001228470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327303 RMS 0.001216417 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223484 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83582 # 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 -0.684520 0.713186 -0.484417 2 6 0 -0.684501 -0.713168 -0.484461 3 6 0 -1.824525 -1.415056 -0.111790 4 6 0 -2.949311 -0.697608 0.325536 5 6 0 -2.949332 0.697510 0.325573 6 6 0 -1.824567 1.415018 -0.111709 7 1 0 -1.832643 -2.503021 -0.111466 8 1 0 -3.823751 -1.240906 0.682436 9 1 0 -3.823790 1.240761 0.682501 10 1 0 -1.832719 2.502983 -0.111322 11 6 0 0.681759 -1.301264 -0.642867 12 1 0 0.960720 -1.471627 -1.698214 13 1 0 0.786578 -2.291348 -0.167118 14 6 0 0.681728 1.301327 -0.642781 15 1 0 0.786520 2.291380 -0.166962 16 1 0 0.960684 1.471770 -1.698117 17 8 0 3.010460 0.000032 -0.303359 18 8 0 1.374673 -0.000023 1.560086 19 16 0 1.638274 0.000016 0.138567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442925 1.389672 0.000000 4 C 2.788485 2.405349 1.403969 0.000000 5 C 2.405350 2.788481 2.432985 1.395118 0.000000 6 C 1.389672 2.442922 2.830075 2.432986 1.403969 7 H 3.435298 2.158919 1.087995 2.167356 3.417806 8 H 3.877473 3.390434 2.158246 1.089585 2.156250 9 H 3.390435 3.877470 3.417795 2.156250 1.089585 10 H 2.158919 3.435296 3.918048 3.417807 2.167356 11 C 2.439228 1.495866 2.564459 3.806163 4.256501 12 H 2.992244 2.180644 3.205859 4.470236 4.908093 13 H 3.360363 2.180696 2.754779 4.091403 4.809682 14 C 1.495868 2.439228 3.733898 4.256504 3.806166 15 H 2.180696 3.360360 4.534124 4.809682 4.091407 16 H 2.180645 2.992248 4.313652 4.908099 4.470238 17 O 3.767525 3.767517 5.041454 6.033331 6.033337 18 O 2.988132 2.988134 3.877158 4.550558 4.550559 19 S 2.508404 2.508402 3.749145 4.644090 4.644093 6 7 8 9 10 6 C 0.000000 7 H 3.918048 0.000000 8 H 3.417797 2.487514 0.000000 9 H 2.158246 4.314042 2.481668 0.000000 10 H 1.087995 5.006004 4.314042 2.487513 0.000000 11 C 3.733898 2.837045 4.696774 5.340268 4.591017 12 H 4.313646 3.374081 5.349008 5.993028 5.110680 13 H 4.534127 2.628349 4.804196 5.869680 5.463464 14 C 2.564465 4.591015 5.340270 4.696779 2.837053 15 H 2.754786 5.463459 5.869678 4.804201 2.628362 16 H 3.205860 5.110685 5.993035 5.349009 3.374081 17 O 5.041469 5.455066 7.015565 7.015576 5.455092 18 O 3.877161 4.398404 5.416056 5.416061 4.398409 19 S 3.749152 4.286604 5.627557 5.627562 4.286616 11 12 13 14 15 11 C 0.000000 12 H 1.104809 0.000000 13 H 1.103445 1.745430 0.000000 14 C 2.602592 2.980109 3.625544 0.000000 15 H 3.625542 4.066363 4.582729 1.103445 0.000000 16 H 2.980113 2.943397 4.066366 1.104808 1.745431 17 O 2.689142 2.883199 3.196034 2.689158 3.196059 18 O 2.650728 3.599097 2.929038 2.650718 2.929018 19 S 1.794127 2.449200 2.463571 1.794128 2.463571 16 17 18 19 16 H 0.000000 17 O 2.883218 0.000000 18 O 3.599089 2.479562 0.000000 19 S 2.449203 1.441594 1.445753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123730 0.7457863 0.6696643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8177006351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.862582746470E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007511 0.000020995 0.002169204 2 6 -0.000007568 -0.000021457 0.002169272 3 6 -0.000626885 0.000051120 0.000203522 4 6 -0.001700210 -0.000002028 -0.002578092 5 6 -0.001700017 0.000002418 -0.002577950 6 6 -0.000626549 -0.000051157 0.000203627 7 1 -0.000046700 0.000004539 0.000033785 8 1 -0.000196316 0.000008122 -0.000413184 9 1 -0.000196285 -0.000008061 -0.000413156 10 1 -0.000046642 -0.000004543 0.000033799 11 6 -0.000193957 -0.000565095 0.002416528 12 1 -0.000095436 -0.000235260 0.000243154 13 1 -0.000026680 0.000046532 0.000358959 14 6 -0.000193998 0.000564600 0.002416288 15 1 -0.000026677 -0.000046563 0.000358904 16 1 -0.000095442 0.000235188 0.000243135 17 8 -0.000055152 0.000000902 -0.004078454 18 8 0.003576323 -0.000000278 0.000038353 19 16 0.002265703 0.000000024 -0.000827692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078454 RMS 0.001169294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582880 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07996 # 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 -0.684649 0.713202 -0.475403 2 6 0 -0.684630 -0.713185 -0.475447 3 6 0 -1.827273 -1.414946 -0.111067 4 6 0 -2.956633 -0.697551 0.314604 5 6 0 -2.956654 0.697455 0.314642 6 6 0 -1.827314 1.414907 -0.110986 7 1 0 -1.835119 -2.502926 -0.109898 8 1 0 -3.834795 -1.240931 0.662096 9 1 0 -3.834833 1.240789 0.662162 10 1 0 -1.835192 2.502888 -0.109754 11 6 0 0.680794 -1.303359 -0.632733 12 1 0 0.956236 -1.482865 -1.687487 13 1 0 0.785221 -2.289994 -0.149237 14 6 0 0.680763 1.303420 -0.632649 15 1 0 0.785164 2.290024 -0.149084 16 1 0 0.956201 1.483005 -1.687391 17 8 0 3.010274 0.000034 -0.316332 18 8 0 1.386881 -0.000023 1.560576 19 16 0 1.641859 0.000016 0.137482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442814 1.389558 0.000000 4 C 2.788593 2.405499 1.404032 0.000000 5 C 2.405499 2.788590 2.432892 1.395006 0.000000 6 C 1.389559 2.442812 2.829853 2.432894 1.404032 7 H 3.435208 2.158801 1.088010 2.167343 3.417677 8 H 3.877623 3.390584 2.158288 1.089578 2.156199 9 H 3.390584 3.877621 3.417763 2.156199 1.089578 10 H 2.158802 3.435207 3.917841 3.417677 2.167343 11 C 2.440431 1.495804 2.564174 3.807274 4.258146 12 H 2.997393 2.180343 3.199631 4.464934 4.906427 13 H 3.359477 2.180184 2.755412 4.092982 4.810578 14 C 1.495805 2.440432 3.735211 4.258148 3.807277 15 H 2.180184 3.359475 4.533549 4.810578 4.092984 16 H 2.180343 2.997396 4.316322 4.906432 4.464936 17 O 3.766479 3.766473 5.044419 6.040587 6.040592 18 O 2.990842 2.990844 3.889368 4.572211 4.572212 19 S 2.509362 2.509360 3.754833 4.654472 4.654474 6 7 8 9 10 6 C 0.000000 7 H 3.917842 0.000000 8 H 3.417765 2.487431 0.000000 9 H 2.158288 4.313970 2.481721 0.000000 10 H 1.088010 5.005814 4.313971 2.487430 0.000000 11 C 3.735210 2.835866 4.697981 5.342315 4.592517 12 H 4.316317 3.364666 5.341634 5.991117 5.115422 13 H 4.533552 2.629272 4.806594 5.871090 5.462585 14 C 2.564178 4.592516 5.342317 4.697985 2.835872 15 H 2.755417 5.462581 5.871089 4.806598 2.629282 16 H 3.199631 5.115427 5.991123 5.341635 3.364665 17 O 5.044431 5.457587 7.025118 7.025127 5.457609 18 O 3.889369 4.408661 5.441785 5.441788 4.408664 19 S 3.754838 4.291304 5.639939 5.639943 4.291314 11 12 13 14 15 11 C 0.000000 12 H 1.104807 0.000000 13 H 1.103685 1.745542 0.000000 14 C 2.606779 2.991982 3.627288 0.000000 15 H 3.627287 4.078068 4.580017 1.103685 0.000000 16 H 2.991985 2.965870 4.078072 1.104806 1.745543 17 O 2.688014 2.880647 3.197344 2.688027 3.197364 18 O 2.647233 3.596413 2.920517 2.647225 2.920499 19 S 1.793227 2.449393 2.461743 1.793228 2.461743 16 17 18 19 16 H 0.000000 17 O 2.880663 0.000000 18 O 3.596407 2.481569 0.000000 19 S 2.449396 1.441702 1.445756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182257 0.7439977 0.6674643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7331274696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.868645822158E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088293 0.000014298 0.002004200 2 6 -0.000088337 -0.000014685 0.002004260 3 6 -0.000666154 0.000052777 0.000144707 4 6 -0.001646655 -0.000004317 -0.002472097 5 6 -0.001646499 0.000004654 -0.002471972 6 6 -0.000665885 -0.000052805 0.000144795 7 1 -0.000050707 0.000004683 0.000027291 8 1 -0.000185873 0.000007582 -0.000392880 9 1 -0.000185849 -0.000007529 -0.000392855 10 1 -0.000050661 -0.000004686 0.000027302 11 6 -0.000229488 -0.000436546 0.002245199 12 1 -0.000088704 -0.000195190 0.000220283 13 1 -0.000026341 0.000041412 0.000319054 14 6 -0.000229521 0.000436118 0.002244973 15 1 -0.000026337 -0.000041436 0.000319002 16 1 -0.000088709 0.000195124 0.000220263 17 8 -0.000116273 0.000000771 -0.003880792 18 8 0.003904454 -0.000000245 0.000221878 19 16 0.002175831 0.000000021 -0.000532609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904454 RMS 0.001134497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116445 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32417 # 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 -0.685083 0.713196 -0.466718 2 6 0 -0.685064 -0.713181 -0.466762 3 6 0 -1.830261 -1.414824 -0.110570 4 6 0 -2.963964 -0.697504 0.303720 5 6 0 -2.963984 0.697409 0.303759 6 6 0 -1.830300 1.414785 -0.110488 7 1 0 -1.837868 -2.502819 -0.108634 8 1 0 -3.845654 -1.240966 0.642005 9 1 0 -3.845691 1.240826 0.642072 10 1 0 -1.837939 2.502780 -0.108489 11 6 0 0.679667 -1.305068 -0.622890 12 1 0 0.951853 -1.492705 -1.677115 13 1 0 0.783810 -2.288596 -0.132584 14 6 0 0.679635 1.305127 -0.622807 15 1 0 0.783753 2.288625 -0.132433 16 1 0 0.951817 1.492841 -1.677019 17 8 0 3.009877 0.000037 -0.329195 18 8 0 1.400427 -0.000024 1.561605 19 16 0 1.645421 0.000016 0.136774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442692 1.389478 0.000000 4 C 2.788719 2.405675 1.404089 0.000000 5 C 2.405676 2.788716 2.432802 1.394914 0.000000 6 C 1.389478 2.442690 2.829609 2.432803 1.404090 7 H 3.435097 2.158707 1.088024 2.167323 3.417553 8 H 3.877787 3.390759 2.158335 1.089571 2.156166 9 H 3.390760 3.877785 3.417734 2.156165 1.089571 10 H 2.158708 3.435096 3.917612 3.417553 2.167323 11 C 2.441377 1.495727 2.564031 3.808384 4.259669 12 H 3.001769 2.179934 3.193788 4.459784 4.904512 13 H 3.358578 2.179725 2.756325 4.094843 4.811713 14 C 1.495728 2.441377 3.736321 4.259672 3.808386 15 H 2.179724 3.358576 4.533109 4.811712 4.094845 16 H 2.179935 3.001772 4.318360 4.904516 4.459786 17 O 3.765665 3.765660 5.047431 6.047637 6.047642 18 O 2.995351 2.995353 3.903225 4.595287 4.595288 19 S 2.510792 2.510790 3.760760 4.664851 4.664853 6 7 8 9 10 6 C 0.000000 7 H 3.917612 0.000000 8 H 3.417735 2.487356 0.000000 9 H 2.158335 4.313907 2.481792 0.000000 10 H 1.088024 5.005599 4.313907 2.487355 0.000000 11 C 3.736321 2.834969 4.699213 5.344209 4.593763 12 H 4.318356 3.356040 5.334582 5.988927 5.119319 13 H 4.533111 2.630524 4.809309 5.872750 5.461816 14 C 2.564034 4.593762 5.344211 4.699216 2.834974 15 H 2.756329 5.461812 5.872748 4.809312 2.630533 16 H 3.193789 5.119324 5.988932 5.334583 3.356040 17 O 5.047441 5.460180 7.034318 7.034325 5.460198 18 O 3.903227 4.420434 5.468726 5.468729 4.420436 19 S 3.760764 4.296244 5.652186 5.652189 4.296252 11 12 13 14 15 11 C 0.000000 12 H 1.104846 0.000000 13 H 1.103890 1.745640 0.000000 14 C 2.610195 3.002255 3.628501 0.000000 15 H 3.628500 4.088124 4.577221 1.103890 0.000000 16 H 3.002258 2.985547 4.088127 1.104845 1.745641 17 O 2.686900 2.877608 3.198730 2.686911 3.198747 18 O 2.644741 3.594249 2.913427 2.644734 2.913412 19 S 1.792488 2.449377 2.460218 1.792490 2.460218 16 17 18 19 16 H 0.000000 17 O 2.877622 0.000000 18 O 3.594244 2.483034 0.000000 19 S 2.449379 1.441828 1.445741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236426 0.7420574 0.6652437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372823447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874491302123E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143378 0.000009195 0.001870349 2 6 -0.000143411 -0.000009522 0.001870404 3 6 -0.000687202 0.000052791 0.000090753 4 6 -0.001583589 -0.000006002 -0.002374483 5 6 -0.001583463 0.000006293 -0.002374376 6 6 -0.000686985 -0.000052812 0.000090825 7 1 -0.000053360 0.000004653 0.000020421 8 1 -0.000175689 0.000007055 -0.000374200 9 1 -0.000175670 -0.000007008 -0.000374179 10 1 -0.000053323 -0.000004655 0.000020430 11 6 -0.000252429 -0.000348527 0.002121247 12 1 -0.000082775 -0.000167611 0.000204434 13 1 -0.000026510 0.000038037 0.000291113 14 6 -0.000252457 0.000348153 0.002121044 15 1 -0.000026506 -0.000038057 0.000291067 16 1 -0.000082779 0.000167553 0.000204416 17 8 -0.000179711 0.000000656 -0.003721037 18 8 0.004106034 -0.000000208 0.000339166 19 16 0.002083203 0.000000019 -0.000317392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106034 RMS 0.001105274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814390 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56842 # 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 -0.685740 0.713173 -0.458317 2 6 0 -0.685722 -0.713159 -0.458360 3 6 0 -1.833414 -1.414696 -0.110289 4 6 0 -2.971225 -0.697466 0.292916 5 6 0 -2.971244 0.697372 0.292955 6 6 0 -1.833453 1.414657 -0.110207 7 1 0 -1.840824 -2.502704 -0.107698 8 1 0 -3.856255 -1.241006 0.622214 9 1 0 -3.856290 1.240868 0.622282 10 1 0 -1.840894 2.502665 -0.107552 11 6 0 0.678421 -1.306505 -0.613231 12 1 0 0.947590 -1.501577 -1.666953 13 1 0 0.782331 -2.287160 -0.116753 14 6 0 0.678389 1.306563 -0.613149 15 1 0 0.782274 2.287187 -0.116605 16 1 0 0.947554 1.501711 -1.666858 17 8 0 3.009252 0.000039 -0.341972 18 8 0 1.414941 -0.000025 1.563007 19 16 0 1.648935 0.000016 0.136357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442561 1.389426 0.000000 4 C 2.788852 2.405865 1.404139 0.000000 5 C 2.405866 2.788850 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432715 1.404139 7 H 3.434970 2.158633 1.088037 2.167298 3.417435 8 H 3.877954 3.390950 2.158383 1.089564 2.156146 9 H 3.390950 3.877952 3.417705 2.156146 1.089564 10 H 2.158633 3.434969 3.917369 3.417435 2.167298 11 C 2.442137 1.495638 2.563976 3.809455 4.261075 12 H 3.005610 2.179452 3.188219 4.454750 4.902437 13 H 3.357662 2.179301 2.757418 4.096845 4.812964 14 C 1.495638 2.442138 3.737282 4.261077 3.809457 15 H 2.179301 3.357661 4.532747 4.812963 4.096846 16 H 2.179452 3.005612 4.319967 4.902441 4.454751 17 O 3.764979 3.764975 5.050403 6.054396 6.054399 18 O 3.001210 3.001211 3.918293 4.619308 4.619309 19 S 2.512556 2.512555 3.766829 4.675133 4.675135 6 7 8 9 10 6 C 0.000000 7 H 3.917369 0.000000 8 H 3.417706 2.487291 0.000000 9 H 2.158382 4.313851 2.481874 0.000000 10 H 1.088037 5.005369 4.313851 2.487290 0.000000 11 C 3.737281 2.834264 4.700415 5.345953 4.594827 12 H 4.319963 3.347953 5.327768 5.986558 5.122629 13 H 4.532749 2.632011 4.812171 5.874518 5.461118 14 C 2.563978 4.594827 5.345954 4.700418 2.834268 15 H 2.757422 5.461115 5.874517 4.812174 2.632018 16 H 3.188219 5.122633 5.986562 5.327769 3.347952 17 O 5.050411 5.462769 7.043085 7.043090 5.462784 18 O 3.918294 4.433358 5.496420 5.496422 4.433360 19 S 3.766832 4.301348 5.664213 5.664216 4.301354 11 12 13 14 15 11 C 0.000000 12 H 1.104914 0.000000 13 H 1.104070 1.745730 0.000000 14 C 2.613068 3.011416 3.629333 0.000000 15 H 3.629332 4.097029 4.574347 1.104070 0.000000 16 H 3.011418 3.003288 4.097031 1.104914 1.745730 17 O 2.685780 2.874174 3.200185 2.685789 3.200199 18 O 2.642984 3.592453 2.907365 2.642978 2.907353 19 S 1.791864 2.449203 2.458911 1.791865 2.458911 16 17 18 19 16 H 0.000000 17 O 2.874185 0.000000 18 O 3.592448 2.484104 0.000000 19 S 2.449205 1.441964 1.445712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286844 0.7400269 0.6630279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341136810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.880153982778E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180177 0.000005361 0.001758935 2 6 -0.000180204 -0.000005641 0.001758980 3 6 -0.000694594 0.000052155 0.000043615 4 6 -0.001515836 -0.000007249 -0.002284618 5 6 -0.001515735 0.000007502 -0.002284530 6 6 -0.000694418 -0.000052172 0.000043674 7 1 -0.000054838 0.000004552 0.000013993 8 1 -0.000165840 0.000006576 -0.000357144 9 1 -0.000165825 -0.000006536 -0.000357127 10 1 -0.000054808 -0.000004553 0.000014001 11 6 -0.000266276 -0.000288949 0.002030115 12 1 -0.000077491 -0.000148855 0.000193602 13 1 -0.000026949 0.000035993 0.000271577 14 6 -0.000266299 0.000288621 0.002029938 15 1 -0.000026945 -0.000036012 0.000271536 16 1 -0.000077495 0.000148804 0.000193585 17 8 -0.000242461 0.000000558 -0.003587588 18 8 0.004214782 -0.000000172 0.000408765 19 16 0.001991410 0.000000017 -0.000161310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214782 RMS 0.001078201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630578 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81270 # 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 -0.686561 0.713136 -0.450155 2 6 0 -0.686543 -0.713123 -0.450198 3 6 0 -1.836677 -1.414564 -0.110204 4 6 0 -2.978372 -0.697436 0.282201 5 6 0 -2.978391 0.697343 0.282241 6 6 0 -1.836715 1.414525 -0.110122 7 1 0 -1.843930 -2.502584 -0.107077 8 1 0 -3.866566 -1.241049 0.602723 9 1 0 -3.866600 1.240913 0.602792 10 1 0 -1.843998 2.502545 -0.106931 11 6 0 0.677089 -1.307758 -0.603669 12 1 0 0.943456 -1.509817 -1.656880 13 1 0 0.780777 -2.285680 -0.101427 14 6 0 0.677058 1.307814 -0.603587 15 1 0 0.780720 2.285706 -0.101281 16 1 0 0.943420 1.509947 -1.656785 17 8 0 3.008393 0.000041 -0.354688 18 8 0 1.430152 -0.000025 1.564650 19 16 0 1.652390 0.000016 0.136160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442425 1.389396 0.000000 4 C 2.788989 2.406062 1.404180 0.000000 5 C 2.406063 2.788987 2.432627 1.394779 0.000000 6 C 1.389397 2.442424 2.829088 2.432628 1.404181 7 H 3.434831 2.158575 1.088049 2.167269 3.417324 8 H 3.878121 3.391149 2.158430 1.089558 2.156137 9 H 3.391149 3.878119 3.417676 2.156136 1.089558 10 H 2.158575 3.434830 3.917116 3.417324 2.167269 11 C 2.442769 1.495539 2.563969 3.810467 4.262371 12 H 3.009096 2.178922 3.182832 4.449802 4.900269 13 H 3.356724 2.178900 2.758621 4.098890 4.814247 14 C 1.495540 2.442770 3.738132 4.262372 3.810469 15 H 2.178900 3.356722 4.532422 4.814247 4.098891 16 H 2.178922 3.009099 4.321298 4.900272 4.449803 17 O 3.764347 3.764343 5.053274 6.060814 6.060817 18 O 3.008075 3.008076 3.934238 4.643936 4.643937 19 S 2.514557 2.514556 3.772972 4.685267 4.685268 6 7 8 9 10 6 C 0.000000 7 H 3.917116 0.000000 8 H 3.417677 2.487235 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005128 4.313801 2.487235 0.000000 11 C 3.738131 2.833682 4.701556 5.347559 4.595763 12 H 4.321295 3.340210 5.321123 5.984085 5.125553 13 H 4.532423 2.633661 4.815068 5.876300 5.460456 14 C 2.563971 4.595763 5.347560 4.701558 2.833685 15 H 2.758624 5.460453 5.876299 4.815070 2.633667 16 H 3.182832 5.125556 5.984089 5.321124 3.340209 17 O 5.053281 5.465298 7.051383 7.051387 5.465310 18 O 3.934238 4.447143 5.524550 5.524552 4.447145 19 S 3.772975 4.306556 5.675984 5.675986 4.306561 11 12 13 14 15 11 C 0.000000 12 H 1.105004 0.000000 13 H 1.104233 1.745813 0.000000 14 C 2.615572 3.019841 3.629893 0.000000 15 H 3.629892 4.105163 4.571387 1.104233 0.000000 16 H 3.019843 3.019764 4.105165 1.105004 1.745813 17 O 2.684643 2.870424 3.201708 2.684650 3.201720 18 O 2.641756 3.590905 2.902020 2.641751 2.902009 19 S 1.791321 2.448913 2.457756 1.791322 2.457756 16 17 18 19 16 H 0.000000 17 O 2.870434 0.000000 18 O 3.590901 2.484896 0.000000 19 S 2.448914 1.442109 1.445674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334072 0.7379493 0.6608327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264679067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.885652561649E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204134 0.000002512 0.001663948 2 6 -0.000204156 -0.000002754 0.001663984 3 6 -0.000692036 0.000051297 0.000003717 4 6 -0.001446361 -0.000008227 -0.002201608 5 6 -0.001446280 0.000008448 -0.002201535 6 6 -0.000691896 -0.000051311 0.000003764 7 1 -0.000055364 0.000004437 0.000008344 8 1 -0.000156378 0.000006160 -0.000341610 9 1 -0.000156366 -0.000006125 -0.000341596 10 1 -0.000055340 -0.000004439 0.000008350 11 6 -0.000273649 -0.000248894 0.001961002 12 1 -0.000072724 -0.000136139 0.000186186 13 1 -0.000027499 0.000034899 0.000257770 14 6 -0.000273668 0.000248606 0.001960849 15 1 -0.000027495 -0.000034916 0.000257736 16 1 -0.000072727 0.000136094 0.000186172 17 8 -0.000303036 0.000000473 -0.003471580 18 8 0.004257153 -0.000000138 0.000444653 19 16 0.001901956 0.000000015 -0.000048544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257153 RMS 0.001051753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05698 # 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 -0.687500 0.713089 -0.442193 2 6 0 -0.687482 -0.713077 -0.442236 3 6 0 -1.840008 -1.414428 -0.110294 4 6 0 -2.985382 -0.697412 0.271570 5 6 0 -2.985400 0.697320 0.271610 6 6 0 -1.840045 1.414390 -0.110212 7 1 0 -1.847139 -2.502460 -0.106742 8 1 0 -3.876576 -1.241094 0.583509 9 1 0 -3.876610 1.240960 0.583579 10 1 0 -1.847206 2.502421 -0.106595 11 6 0 0.675695 -1.308889 -0.594137 12 1 0 0.939451 -1.517667 -1.646805 13 1 0 0.779147 -2.284151 -0.086373 14 6 0 0.675664 1.308944 -0.594056 15 1 0 0.779090 2.284176 -0.086229 16 1 0 0.939414 1.517796 -1.646710 17 8 0 3.007296 0.000042 -0.367368 18 8 0 1.445865 -0.000026 1.566439 19 16 0 1.655779 0.000016 0.136130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789127 2.406264 1.404213 0.000000 5 C 2.406264 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432542 1.404214 7 H 3.434682 2.158530 1.088061 2.167237 3.417218 8 H 3.878285 3.391353 2.158476 1.089552 2.156136 9 H 3.391353 3.878284 3.417645 2.156136 1.089552 10 H 2.158530 3.434682 3.916857 3.417218 2.167237 11 C 2.443314 1.495433 2.563982 3.811409 4.263568 12 H 3.012363 2.178362 3.177564 4.444917 4.898054 13 H 3.355757 2.178512 2.759884 4.100919 4.815510 14 C 1.495433 2.443314 3.738901 4.263569 3.811410 15 H 2.178512 3.355756 4.532099 4.815510 4.100921 16 H 2.178363 3.012365 4.322464 4.898057 4.444918 17 O 3.763715 3.763712 5.056003 6.066866 6.066868 18 O 3.015689 3.015690 3.950814 4.668937 4.668938 19 S 2.516722 2.516721 3.779141 4.695224 4.695225 6 7 8 9 10 6 C 0.000000 7 H 3.916857 0.000000 8 H 3.417645 2.487188 0.000000 9 H 2.158476 4.313755 2.482054 0.000000 10 H 1.088061 5.004880 4.313756 2.487187 0.000000 11 C 3.738901 2.833171 4.702619 5.349040 4.596608 12 H 4.322461 3.332671 5.314593 5.981561 5.128236 13 H 4.532101 2.635423 4.817932 5.878036 5.459799 14 C 2.563984 4.596608 5.349041 4.702620 2.833174 15 H 2.759886 5.459797 5.878036 4.817933 2.635428 16 H 3.177564 5.128239 5.981564 5.314594 3.332670 17 O 5.056008 5.467722 7.059198 7.059202 5.467731 18 O 3.950814 4.461567 5.552907 5.552909 4.461569 19 S 3.779143 4.311822 5.687483 5.687484 4.311827 11 12 13 14 15 11 C 0.000000 12 H 1.105108 0.000000 13 H 1.104383 1.745893 0.000000 14 C 2.617832 3.027803 3.630259 0.000000 15 H 3.630258 4.112800 4.568326 1.104383 0.000000 16 H 3.027805 3.035463 4.112801 1.105108 1.745893 17 O 2.683483 2.866423 3.203302 2.683490 3.203311 18 O 2.640904 3.589516 2.897158 2.640900 2.897150 19 S 1.790834 2.448540 2.456707 1.790835 2.456707 16 17 18 19 16 H 0.000000 17 O 2.866431 0.000000 18 O 3.589513 2.485493 0.000000 19 S 2.448541 1.442258 1.445631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378580 0.7358542 0.6586680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163529581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.890997431889E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219100 0.000000425 0.001581235 2 6 -0.000219117 -0.000000635 0.001581266 3 6 -0.000682337 0.000050380 -0.000029353 4 6 -0.001377020 -0.000008995 -0.002124521 5 6 -0.001376955 0.000009191 -0.002124462 6 6 -0.000682224 -0.000050392 -0.000029316 7 1 -0.000055155 0.000004325 0.000003569 8 1 -0.000147321 0.000005809 -0.000327420 9 1 -0.000147312 -0.000005778 -0.000327408 10 1 -0.000055135 -0.000004326 0.000003574 11 6 -0.000276491 -0.000221956 0.001906227 12 1 -0.000068405 -0.000127483 0.000181021 13 1 -0.000028042 0.000034448 0.000247771 14 6 -0.000276507 0.000221700 0.001906100 15 1 -0.000028039 -0.000034464 0.000247741 16 1 -0.000068408 0.000127444 0.000181010 17 8 -0.000360559 0.000000400 -0.003366794 18 8 0.004252766 -0.000000108 0.000457023 19 16 0.001815361 0.000000015 0.000032736 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252766 RMS 0.001025354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30128 # 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 -0.688526 0.713032 -0.434398 2 6 0 -0.688508 -0.713022 -0.434441 3 6 0 -1.843375 -1.414291 -0.110536 4 6 0 -2.992240 -0.697393 0.261014 5 6 0 -2.992259 0.697302 0.261054 6 6 0 -1.843411 1.414252 -0.110454 7 1 0 -1.850414 -2.502333 -0.106658 8 1 0 -3.886289 -1.241140 0.564540 9 1 0 -3.886322 1.241008 0.564610 10 1 0 -1.850479 2.502294 -0.106511 11 6 0 0.674256 -1.309942 -0.584590 12 1 0 0.935568 -1.525302 -1.636661 13 1 0 0.777441 -2.282564 -0.071425 14 6 0 0.674224 1.309995 -0.584510 15 1 0 0.777385 2.282588 -0.071284 16 1 0 0.935531 1.525428 -1.636568 17 8 0 3.005959 0.000044 -0.380028 18 8 0 1.461941 -0.000026 1.568303 19 16 0 1.659102 0.000016 0.136228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442144 1.389392 0.000000 4 C 2.789265 2.406467 1.404238 0.000000 5 C 2.406467 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432456 1.404238 7 H 3.434527 2.158495 1.088072 2.167201 3.417117 8 H 3.878447 3.391559 2.158520 1.089546 2.156143 9 H 3.391559 3.878446 3.417612 2.156143 1.089547 10 H 2.158495 3.434526 3.916593 3.417117 2.167201 11 C 2.443800 1.495321 2.563997 3.812278 4.264677 12 H 3.015503 2.177787 3.172365 4.440077 4.895826 13 H 3.354758 2.178130 2.761178 4.102899 4.816719 14 C 1.495322 2.443800 3.739611 4.264678 3.812279 15 H 2.178130 3.354758 4.531758 4.816718 4.102900 16 H 2.177787 3.015504 4.323544 4.895828 4.440077 17 O 3.763048 3.763045 5.058558 6.072541 6.072543 18 O 3.023867 3.023868 3.967841 4.694152 4.694152 19 S 2.519000 2.518999 3.785300 4.704990 4.704991 6 7 8 9 10 6 C 0.000000 7 H 3.916593 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158520 4.313714 2.482148 0.000000 10 H 1.088072 5.004627 4.313714 2.487147 0.000000 11 C 3.739611 2.832698 4.703595 5.350409 4.597390 12 H 4.323542 3.325236 5.308138 5.979020 5.130784 13 H 4.531759 2.637264 4.820725 5.879692 5.459126 14 C 2.563999 4.597389 5.350410 4.703596 2.832700 15 H 2.761179 5.459124 5.879692 4.820726 2.637268 16 H 3.172365 5.130786 5.979023 5.308139 3.325235 17 O 5.058562 5.470007 7.066529 7.066532 5.470015 18 O 3.967841 4.476464 5.581350 5.581351 4.476465 19 S 3.785302 4.317111 5.698708 5.698709 4.317114 11 12 13 14 15 11 C 0.000000 12 H 1.105223 0.000000 13 H 1.104526 1.745971 0.000000 14 C 2.619937 3.035495 3.630481 0.000000 15 H 3.630480 4.120127 4.565151 1.104526 0.000000 16 H 3.035497 3.050730 4.120129 1.105223 1.745971 17 O 2.682302 2.862224 3.204969 2.682307 3.204977 18 O 2.640318 3.588222 2.892616 2.640314 2.892609 19 S 1.790388 2.448108 2.455732 1.790388 2.455731 16 17 18 19 16 H 0.000000 17 O 2.862231 0.000000 18 O 3.588219 2.485958 0.000000 19 S 2.448109 1.442410 1.445584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420746 0.7337616 0.6565395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2051712906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.896194809137E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227788 -0.000001073 0.001507890 2 6 -0.000227802 0.000000888 0.001507915 3 6 -0.000667618 0.000049456 -0.000056337 4 6 -0.001308924 -0.000009602 -0.002052467 5 6 -0.001308873 0.000009774 -0.002052419 6 6 -0.000667528 -0.000049466 -0.000056309 7 1 -0.000054393 0.000004221 -0.000000365 8 1 -0.000138679 0.000005517 -0.000314392 9 1 -0.000138671 -0.000005490 -0.000314383 10 1 -0.000054378 -0.000004222 -0.000000361 11 6 -0.000276174 -0.000203694 0.001860516 12 1 -0.000064477 -0.000121490 0.000177301 13 1 -0.000028512 0.000034429 0.000240226 14 6 -0.000276187 0.000203468 0.001860412 15 1 -0.000028509 -0.000034444 0.000240202 16 1 -0.000064481 0.000121456 0.000177293 17 8 -0.000414587 0.000000341 -0.003269029 18 8 0.004215763 -0.000000082 0.000453148 19 16 0.001731817 0.000000011 0.000091160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215763 RMS 0.000998857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54558 # 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 -0.689614 0.712969 -0.426743 2 6 0 -0.689596 -0.712960 -0.426785 3 6 0 -1.846755 -1.414152 -0.110910 4 6 0 -2.998943 -0.697379 0.250520 5 6 0 -2.998961 0.697289 0.250561 6 6 0 -1.846791 1.414113 -0.110827 7 1 0 -1.853725 -2.502204 -0.106791 8 1 0 -3.895711 -1.241187 0.545783 9 1 0 -3.895743 1.241056 0.545854 10 1 0 -1.853790 2.502165 -0.106644 11 6 0 0.672784 -1.310947 -0.574997 12 1 0 0.931801 -1.532838 -1.626406 13 1 0 0.775663 -2.280913 -0.056473 14 6 0 0.672752 1.311000 -0.574917 15 1 0 0.775606 2.280936 -0.056333 16 1 0 0.931763 1.532962 -1.626312 17 8 0 3.004385 0.000045 -0.392677 18 8 0 1.478282 -0.000026 1.570191 19 16 0 1.662356 0.000016 0.136423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789401 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828265 2.432370 1.404255 7 H 3.434365 2.158469 1.088083 2.167162 3.417019 8 H 3.878606 3.391767 2.158561 1.089541 2.156155 9 H 3.391767 3.878606 3.417576 2.156155 1.089541 10 H 2.158469 3.434365 3.916325 3.417019 2.167162 11 C 2.444248 1.495205 2.564002 3.813073 4.265708 12 H 3.018581 2.177205 3.167205 4.435266 4.893603 13 H 3.353724 2.177749 2.762483 4.104811 4.817856 14 C 1.495205 2.444248 3.740277 4.265709 3.813074 15 H 2.177749 3.353723 4.531382 4.817856 4.104811 16 H 2.177205 3.018582 4.324591 4.893605 4.435267 17 O 3.762320 3.762319 5.060919 6.077833 6.077834 18 O 3.032472 3.032472 3.985188 4.719468 4.719468 19 S 2.521353 2.521353 3.791425 4.714561 4.714562 6 7 8 9 10 6 C 0.000000 7 H 3.916325 0.000000 8 H 3.417576 2.487112 0.000000 9 H 2.158561 4.313674 2.482243 0.000000 10 H 1.088083 5.004369 4.313674 2.487111 0.000000 11 C 3.740276 2.832236 4.704483 5.351680 4.598125 12 H 4.324589 3.317839 5.301729 5.976486 5.133268 13 H 4.531383 2.639163 4.823430 5.881250 5.458422 14 C 2.564003 4.598125 5.351680 4.704484 2.832238 15 H 2.762484 5.458420 5.881249 4.823431 2.639166 16 H 3.167205 5.133270 5.976488 5.301729 3.317838 17 O 5.060923 5.472131 7.073379 7.073382 5.472137 18 O 3.985188 4.491707 5.609786 5.609787 4.491708 19 S 3.791427 4.322394 5.709665 5.709666 4.322396 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 H 1.104665 1.746048 0.000000 14 C 2.621947 3.043049 3.630593 0.000000 15 H 3.630593 4.127275 4.561848 1.104665 0.000000 16 H 3.043050 3.065801 4.127276 1.105344 1.746048 17 O 2.681101 2.857871 3.206713 2.681105 3.206719 18 O 2.639919 3.586975 2.888279 2.639916 2.888273 19 S 1.789971 2.447635 2.454806 1.789971 2.454806 16 17 18 19 16 H 0.000000 17 O 2.857876 0.000000 18 O 3.586973 2.486331 0.000000 19 S 2.447636 1.442563 1.445536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460864 0.7316852 0.6544508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0938982129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.901248821476E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232086 -0.000002132 0.001441825 2 6 -0.000232097 0.000001969 0.001441847 3 6 -0.000649473 0.000048541 -0.000078075 4 6 -0.001242708 -0.000010099 -0.001984660 5 6 -0.001242667 0.000010254 -0.001984622 6 6 -0.000649401 -0.000048550 -0.000078053 7 1 -0.000053229 0.000004124 -0.000003548 8 1 -0.000130446 0.000005276 -0.000302353 9 1 -0.000130439 -0.000005251 -0.000302345 10 1 -0.000053217 -0.000004125 -0.000003545 11 6 -0.000273659 -0.000191078 0.001820322 12 1 -0.000060898 -0.000117203 0.000174480 13 1 -0.000028874 0.000034697 0.000234217 14 6 -0.000273670 0.000190875 0.001820238 15 1 -0.000028871 -0.000034711 0.000234196 16 1 -0.000060901 0.000117173 0.000174474 17 8 -0.000464911 0.000000289 -0.003175555 18 8 0.004156170 -0.000000059 0.000438169 19 16 0.001651378 0.000000012 0.000132988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156170 RMS 0.000972290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78988 # 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 -0.690749 0.712901 -0.419206 2 6 0 -0.690731 -0.712892 -0.419248 3 6 0 -1.850131 -1.414011 -0.111396 4 6 0 -3.005487 -0.697368 0.240080 5 6 0 -3.005505 0.697279 0.240120 6 6 0 -1.850167 1.413972 -0.111313 7 1 0 -1.857050 -2.502074 -0.107108 8 1 0 -3.904853 -1.241234 0.527207 9 1 0 -3.904884 1.241105 0.527278 10 1 0 -1.857114 2.502035 -0.106961 11 6 0 0.671288 -1.311925 -0.565337 12 1 0 0.928142 -1.540356 -1.616008 13 1 0 0.773816 -2.279192 -0.041443 14 6 0 0.671256 1.311976 -0.565257 15 1 0 0.773760 2.279214 -0.041304 16 1 0 0.928104 1.540478 -1.615915 17 8 0 3.002576 0.000046 -0.405321 18 8 0 1.494818 -0.000027 1.572064 19 16 0 1.665543 0.000016 0.136692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441858 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789538 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827984 2.432283 1.404265 7 H 3.434200 2.158449 1.088093 2.167120 3.416925 8 H 3.878763 3.391975 2.158599 1.089537 2.156172 9 H 3.391975 3.878762 3.417537 2.156172 1.089537 10 H 2.158449 3.434199 3.916055 3.416925 2.167120 11 C 2.444672 1.495085 2.563989 3.813797 4.266669 12 H 3.021640 2.176622 3.162059 4.430477 4.891400 13 H 3.352652 2.177368 2.763789 4.106648 4.818913 14 C 1.495085 2.444672 3.740908 4.266670 3.813798 15 H 2.177368 3.352652 4.530963 4.818913 4.106648 16 H 2.176622 3.021641 4.325641 4.891402 4.430477 17 O 3.761516 3.761515 5.063073 6.082742 6.082743 18 O 3.041402 3.041402 4.002758 4.744809 4.744809 19 S 2.523755 2.523755 3.797497 4.723935 4.723935 6 7 8 9 10 6 C 0.000000 7 H 3.916055 0.000000 8 H 3.417537 2.487081 0.000000 9 H 2.158599 4.313636 2.482338 0.000000 10 H 1.088093 5.004109 4.313637 2.487080 0.000000 11 C 3.740907 2.831770 4.705286 5.352861 4.598827 12 H 4.325640 3.310434 5.295345 5.973972 5.135737 13 H 4.530964 2.641107 4.826040 5.882701 5.457675 14 C 2.563989 4.598827 5.352862 4.705286 2.831772 15 H 2.763790 5.457674 5.882701 4.826041 2.641109 16 H 3.162059 5.135738 5.973974 5.295345 3.310433 17 O 5.063076 5.474075 7.079756 7.079758 5.474080 18 O 4.002759 4.507203 5.638153 5.638153 4.507204 19 S 3.797499 4.327651 5.720360 5.720361 4.327653 11 12 13 14 15 11 C 0.000000 12 H 1.105471 0.000000 13 H 1.104800 1.746125 0.000000 14 C 2.623901 3.050552 3.630619 0.000000 15 H 3.630618 4.134325 4.558406 1.104800 0.000000 16 H 3.050553 3.080834 4.134326 1.105471 1.746125 17 O 2.679883 2.853398 3.208536 2.679887 3.208541 18 O 2.639651 3.585742 2.884067 2.639649 2.884063 19 S 1.789575 2.447135 2.453916 1.789575 2.453915 16 17 18 19 16 H 0.000000 17 O 2.853402 0.000000 18 O 3.585740 2.486641 0.000000 19 S 2.447135 1.442718 1.445489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499167 0.7296339 0.6524040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832099713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906162546811E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233328 -0.000002838 0.001381528 2 6 -0.000233337 0.000002692 0.001381546 3 6 -0.000629035 0.000047634 -0.000095395 4 6 -0.001178727 -0.000010490 -0.001920416 5 6 -0.001178695 0.000010629 -0.001920383 6 6 -0.000628977 -0.000047641 -0.000095377 7 1 -0.000051781 0.000004035 -0.000006086 8 1 -0.000122609 0.000005076 -0.000291150 9 1 -0.000122604 -0.000005054 -0.000291143 10 1 -0.000051771 -0.000004036 -0.000006083 11 6 -0.000269625 -0.000182063 0.001783320 12 1 -0.000057624 -0.000113973 0.000172193 13 1 -0.000029114 0.000035150 0.000229122 14 6 -0.000269635 0.000181880 0.001783252 15 1 -0.000029112 -0.000035164 0.000229105 16 1 -0.000057626 0.000113947 0.000172189 17 8 -0.000511466 0.000000246 -0.003084661 18 8 0.004081045 -0.000000040 0.000415711 19 16 0.001574020 0.000000011 0.000162729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081045 RMS 0.000945734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555740 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03418 # 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 -0.691918 0.712828 -0.411769 2 6 0 -0.691900 -0.712820 -0.411811 3 6 0 -1.853490 -1.413870 -0.111980 4 6 0 -3.011873 -0.697361 0.229683 5 6 0 -3.011891 0.697273 0.229724 6 6 0 -1.853526 1.413831 -0.111897 7 1 0 -1.860372 -2.501943 -0.107582 8 1 0 -3.913724 -1.241280 0.508786 9 1 0 -3.913755 1.241153 0.508858 10 1 0 -1.860435 2.501903 -0.107435 11 6 0 0.669774 -1.312888 -0.555598 12 1 0 0.924582 -1.547906 -1.605450 13 1 0 0.771908 -2.277397 -0.026288 14 6 0 0.669742 1.312939 -0.555519 15 1 0 0.771852 2.277418 -0.026149 16 1 0 0.924544 1.548027 -1.605357 17 8 0 3.000533 0.000047 -0.417960 18 8 0 1.511498 -0.000027 1.573894 19 16 0 1.668664 0.000016 0.137020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407078 1.404268 0.000000 5 C 2.407079 2.789674 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827701 2.432196 1.404268 7 H 3.434031 2.158435 1.088104 2.167076 3.416833 8 H 3.878916 3.392184 2.158634 1.089532 2.156192 9 H 3.392184 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434030 3.915782 3.416833 2.167076 11 C 2.445081 1.494963 2.563953 3.814455 4.267567 12 H 3.024710 2.176042 3.156914 4.425700 4.889224 13 H 3.351541 2.176985 2.765093 4.108410 4.819889 14 C 1.494963 2.445081 3.741512 4.267568 3.814455 15 H 2.176985 3.351541 4.530495 4.819889 4.108410 16 H 2.176042 3.024710 4.326717 4.889225 4.425700 17 O 3.760624 3.760623 5.065010 6.087269 6.087270 18 O 3.050584 3.050584 4.020481 4.770121 4.770122 19 S 2.526187 2.526186 3.803504 4.733112 4.733112 6 7 8 9 10 6 C 0.000000 7 H 3.915782 0.000000 8 H 3.417496 2.487053 0.000000 9 H 2.158634 4.313600 2.482433 0.000000 10 H 1.088104 5.003846 4.313600 2.487053 0.000000 11 C 3.741512 2.831291 4.706006 5.353964 4.599505 12 H 4.326716 3.302993 5.288971 5.971487 5.138222 13 H 4.530496 2.643090 4.828559 5.884047 5.456879 14 C 2.563954 4.599505 5.353964 4.706006 2.831292 15 H 2.765093 5.456878 5.884047 4.828560 2.643092 16 H 3.156914 5.138224 5.971488 5.288971 3.302993 17 O 5.065012 5.475827 7.085668 7.085670 5.475831 18 O 4.020481 4.522881 5.666409 5.666409 4.522881 19 S 3.803505 4.332866 5.730801 5.730802 4.332867 11 12 13 14 15 11 C 0.000000 12 H 1.105600 0.000000 13 H 1.104933 1.746202 0.000000 14 C 2.625827 3.058061 3.630569 0.000000 15 H 3.630569 4.141331 4.554815 1.104933 0.000000 16 H 3.058061 3.095933 4.141332 1.105600 1.746202 17 O 2.678653 2.848836 3.210441 2.678655 3.210445 18 O 2.639477 3.584499 2.879929 2.639475 2.879925 19 S 1.789195 2.446615 2.453050 1.789195 2.453050 16 17 18 19 16 H 0.000000 17 O 2.848839 0.000000 18 O 3.584498 2.486908 0.000000 19 S 2.446616 1.442872 1.445444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535835 0.7276138 0.6503999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735738401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.910938525120E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232431 -0.000003277 0.001325863 2 6 -0.000232438 0.000003148 0.001325877 3 6 -0.000607151 0.000046735 -0.000109036 4 6 -0.001117133 -0.000010806 -0.001859168 5 6 -0.001117108 0.000010930 -0.001859142 6 6 -0.000607105 -0.000046742 -0.000109023 7 1 -0.000050138 0.000003951 -0.000008083 8 1 -0.000115150 0.000004910 -0.000280649 9 1 -0.000115146 -0.000004890 -0.000280644 10 1 -0.000050130 -0.000003952 -0.000008081 11 6 -0.000264539 -0.000175291 0.001748018 12 1 -0.000054620 -0.000111372 0.000170204 13 1 -0.000029231 0.000035719 0.000224540 14 6 -0.000264547 0.000175125 0.001747965 15 1 -0.000029229 -0.000035732 0.000224526 16 1 -0.000054623 0.000111349 0.000170202 17 8 -0.000554291 0.000000209 -0.002995320 18 8 0.003995330 -0.000000024 0.000388315 19 16 0.001499679 0.000000009 0.000183637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995330 RMS 0.000919278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627662 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27849 # 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 -0.693113 0.712752 -0.404419 2 6 0 -0.693095 -0.712744 -0.404461 3 6 0 -1.856823 -1.413728 -0.112648 4 6 0 -3.018103 -0.697357 0.219322 5 6 0 -3.018120 0.697269 0.219363 6 6 0 -1.856859 1.413689 -0.112565 7 1 0 -1.863678 -2.501811 -0.108189 8 1 0 -3.922334 -1.241326 0.490496 9 1 0 -3.922365 1.241200 0.490568 10 1 0 -1.863741 2.501771 -0.108042 11 6 0 0.668247 -1.313845 -0.545773 12 1 0 0.921114 -1.555521 -1.594721 13 1 0 0.769942 -2.275523 -0.010979 14 6 0 0.668215 1.313895 -0.545694 15 1 0 0.769886 2.275543 -0.010841 16 1 0 0.921076 1.555641 -1.594627 17 8 0 2.998260 0.000048 -0.430595 18 8 0 1.528284 -0.000027 1.575660 19 16 0 1.671719 0.000016 0.137393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789810 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441571 2.827416 2.432108 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879067 3.392393 2.158666 1.089528 2.156216 9 H 3.392393 3.879067 3.417451 2.156216 1.089528 10 H 2.158425 3.433859 3.915508 3.416744 2.167029 11 C 2.445481 1.494839 2.563894 3.815049 4.268409 12 H 3.027806 2.175468 3.151758 4.420931 4.887078 13 H 3.350390 2.176599 2.766392 4.110101 4.820785 14 C 1.494839 2.445481 3.742094 4.268409 3.815050 15 H 2.176599 3.350390 4.529976 4.820785 4.110102 16 H 2.175469 3.027807 4.327833 4.887079 4.420931 17 O 3.759636 3.759635 5.066723 6.091419 6.091420 18 O 3.059962 3.059963 4.038302 4.795368 4.795368 19 S 2.528633 2.528632 3.809436 4.742096 4.742096 6 7 8 9 10 6 C 0.000000 7 H 3.915508 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158666 4.313564 2.482526 0.000000 10 H 1.088114 5.003582 4.313564 2.487028 0.000000 11 C 3.742094 2.830792 4.706648 5.354995 4.600163 12 H 4.327832 3.295498 5.282597 5.969034 5.140745 13 H 4.529976 2.645111 4.830993 5.885290 5.456029 14 C 2.563895 4.600163 5.354996 4.706649 2.830793 15 H 2.766393 5.456028 5.885290 4.830993 2.645112 16 H 3.151758 5.140746 5.969035 5.282597 3.295497 17 O 5.066725 5.477379 7.091123 7.091125 5.477382 18 O 4.038302 4.538686 5.694527 5.694527 4.538687 19 S 3.809437 4.338027 5.740996 5.740997 4.338029 11 12 13 14 15 11 C 0.000000 12 H 1.105731 0.000000 13 H 1.105066 1.746280 0.000000 14 C 2.627740 3.065610 3.630453 0.000000 15 H 3.630453 4.148325 4.551066 1.105066 0.000000 16 H 3.065611 3.111162 4.148325 1.105731 1.746280 17 O 2.677413 2.844208 3.212429 2.677416 3.212432 18 O 2.639367 3.583229 2.875828 2.639366 2.875825 19 S 1.788828 2.446084 2.452202 1.788828 2.452202 16 17 18 19 16 H 0.000000 17 O 2.844211 0.000000 18 O 3.583228 2.487144 0.000000 19 S 2.446084 1.443025 1.445401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571015 0.7256286 0.6484391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653119966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.915579014323E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230033 -0.000003514 0.001273970 2 6 -0.000230038 0.000003398 0.001273982 3 6 -0.000584426 0.000045843 -0.000119650 4 6 -0.001057964 -0.000011058 -0.001800446 5 6 -0.001057945 0.000011172 -0.001800425 6 6 -0.000584390 -0.000045849 -0.000119639 7 1 -0.000048366 0.000003871 -0.000009636 8 1 -0.000108048 0.000004772 -0.000270740 9 1 -0.000108045 -0.000004754 -0.000270736 10 1 -0.000048360 -0.000003871 -0.000009634 11 6 -0.000258729 -0.000169872 0.001713494 12 1 -0.000051853 -0.000109122 0.000168359 13 1 -0.000029233 0.000036356 0.000220213 14 6 -0.000258736 0.000169719 0.001713454 15 1 -0.000029231 -0.000036369 0.000220202 16 1 -0.000051856 0.000109102 0.000168358 17 8 -0.000593482 0.000000178 -0.002906954 18 8 0.003902479 -0.000000011 0.000357783 19 16 0.001428259 0.000000010 0.000198046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902479 RMS 0.000892998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716818 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52279 # 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 -0.694327 0.712673 -0.397144 2 6 0 -0.694309 -0.712666 -0.397186 3 6 0 -1.860123 -1.413585 -0.113389 4 6 0 -3.024178 -0.697355 0.208990 5 6 0 -3.024196 0.697268 0.209031 6 6 0 -1.860159 1.413546 -0.113306 7 1 0 -1.866957 -2.501678 -0.108908 8 1 0 -3.930692 -1.241372 0.472318 9 1 0 -3.930723 1.241247 0.472391 10 1 0 -1.867020 2.501639 -0.108761 11 6 0 0.666709 -1.314801 -0.535858 12 1 0 0.917731 -1.563221 -1.583813 13 1 0 0.767925 -2.273567 0.004500 14 6 0 0.666677 1.314850 -0.535780 15 1 0 0.767869 2.273586 0.004636 16 1 0 0.917693 1.563339 -1.583720 17 8 0 2.995759 0.000048 -0.443221 18 8 0 1.545151 -0.000027 1.577345 19 16 0 1.674710 0.000016 0.137803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 H 3.433686 2.158419 1.088124 2.166980 3.416656 8 H 3.879216 3.392601 2.158695 1.089524 2.156242 9 H 3.392601 3.879215 3.417404 2.156242 1.089524 10 H 2.158419 3.433685 3.915233 3.416656 2.166980 11 C 2.445877 1.494713 2.563810 3.815585 4.269199 12 H 3.030942 2.174902 3.146587 4.416165 4.884965 13 H 3.349198 2.176210 2.767689 4.111728 4.821604 14 C 1.494713 2.445877 3.742659 4.269199 3.815585 15 H 2.176210 3.349198 4.529404 4.821604 4.111728 16 H 2.174903 3.030942 4.328996 4.884966 4.416166 17 O 3.758549 3.758548 5.068209 6.095194 6.095195 18 O 3.069496 3.069496 4.056183 4.820521 4.820521 19 S 2.531083 2.531083 3.815287 4.750888 4.750889 6 7 8 9 10 6 C 0.000000 7 H 3.915233 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482618 0.000000 10 H 1.088124 5.003317 4.313528 2.487005 0.000000 11 C 3.742658 2.830270 4.707219 5.355962 4.600806 12 H 4.328996 3.287938 5.276217 5.966617 5.143316 13 H 4.529404 2.647168 4.833350 5.886436 5.455122 14 C 2.563810 4.600806 5.355962 4.707219 2.830271 15 H 2.767690 5.455121 5.886436 4.833351 2.647169 16 H 3.146587 5.143317 5.966618 5.276217 3.287938 17 O 5.068210 5.478723 7.096129 7.096130 5.478726 18 O 4.056183 4.554579 5.722488 5.722488 4.554579 19 S 3.815287 4.343127 5.750954 5.750954 4.343128 11 12 13 14 15 11 C 0.000000 12 H 1.105864 0.000000 13 H 1.105198 1.746360 0.000000 14 C 2.629652 3.073223 3.630274 0.000000 15 H 3.630274 4.155324 4.547153 1.105198 0.000000 16 H 3.073223 3.126560 4.155324 1.105864 1.746360 17 O 2.676170 2.839536 3.214503 2.676171 3.214505 18 O 2.639303 3.581921 2.871743 2.639302 2.871741 19 S 1.788471 2.445545 2.451369 1.788472 2.451369 16 17 18 19 16 H 0.000000 17 O 2.839538 0.000000 18 O 3.581920 2.487358 0.000000 19 S 2.445545 1.443177 1.445361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604820 0.7236808 0.6465215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586456725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.920086119683E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226571 -0.000003606 0.001225190 2 6 -0.000226577 0.000003500 0.001225197 3 6 -0.000561305 0.000044959 -0.000127782 4 6 -0.001001182 -0.000011273 -0.001743867 5 6 -0.001001167 0.000011378 -0.001743853 6 6 -0.000561278 -0.000044964 -0.000127776 7 1 -0.000046518 0.000003794 -0.000010826 8 1 -0.000101282 0.000004657 -0.000261329 9 1 -0.000101280 -0.000004640 -0.000261326 10 1 -0.000046513 -0.000003794 -0.000010825 11 6 -0.000252427 -0.000165232 0.001679197 12 1 -0.000049293 -0.000107046 0.000166563 13 1 -0.000029130 0.000037026 0.000215982 14 6 -0.000252434 0.000165092 0.001679167 15 1 -0.000029129 -0.000037039 0.000215973 16 1 -0.000049295 0.000107027 0.000166564 17 8 -0.000629176 0.000000154 -0.002819273 18 8 0.003804907 -0.000000001 0.000325382 19 16 0.001359652 0.000000009 0.000207642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804907 RMS 0.000866956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821450 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76709 # 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 -0.695555 0.712592 -0.389935 2 6 0 -0.695537 -0.712586 -0.389977 3 6 0 -1.863385 -1.413442 -0.114194 4 6 0 -3.030101 -0.697355 0.198683 5 6 0 -3.030119 0.697269 0.198724 6 6 0 -1.863420 1.413403 -0.114111 7 1 0 -1.870203 -2.501546 -0.109723 8 1 0 -3.938806 -1.241417 0.454237 9 1 0 -3.938837 1.241293 0.454310 10 1 0 -1.870265 2.501506 -0.109576 11 6 0 0.665164 -1.315759 -0.525853 12 1 0 0.914426 -1.571016 -1.572725 13 1 0 0.765860 -2.271526 0.020156 14 6 0 0.665132 1.315807 -0.525774 15 1 0 0.765804 2.271543 0.020292 16 1 0 0.914387 1.571133 -1.572631 17 8 0 2.993032 0.000049 -0.455835 18 8 0 1.562077 -0.000027 1.578938 19 16 0 1.677636 0.000016 0.138241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826845 2.431930 1.404243 7 H 3.433511 2.158416 1.088134 2.166929 3.416571 8 H 3.879362 3.392808 2.158721 1.089521 2.156270 9 H 3.392808 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433511 3.914957 3.416571 2.166929 11 C 2.446270 1.494587 2.563702 3.816066 4.269942 12 H 3.034122 2.174345 3.141397 4.411401 4.882886 13 H 3.347964 2.175818 2.768987 4.113296 4.822352 14 C 1.494587 2.446270 3.743207 4.269942 3.816067 15 H 2.175818 3.347964 4.528779 4.822352 4.113297 16 H 2.174345 3.034122 4.330213 4.882886 4.411402 17 O 3.757358 3.757357 5.069464 6.098599 6.098599 18 O 3.079154 3.079154 4.074093 4.845562 4.845562 19 S 2.533529 2.533529 3.821050 4.759493 4.759493 6 7 8 9 10 6 C 0.000000 7 H 3.914957 0.000000 8 H 3.417355 2.486985 0.000000 9 H 2.158721 4.313492 2.482709 0.000000 10 H 1.088134 5.003052 4.313492 2.486984 0.000000 11 C 3.743207 2.829724 4.707722 5.356870 4.601435 12 H 4.330213 3.280308 5.269826 5.964236 5.145945 13 H 4.528779 2.649265 4.835642 5.887491 5.454156 14 C 2.563702 4.601435 5.356870 4.707722 2.829725 15 H 2.768987 5.454156 5.887491 4.835642 2.649266 16 H 3.141397 5.145945 5.964236 5.269826 3.280308 17 O 5.069465 5.479857 7.100694 7.100694 5.479858 18 O 4.074093 4.570527 5.750279 5.750280 4.570528 19 S 3.821050 4.348156 5.760680 5.760680 4.348157 11 12 13 14 15 11 C 0.000000 12 H 1.105997 0.000000 13 H 1.105330 1.746440 0.000000 14 C 2.631566 3.080909 3.630033 0.000000 15 H 3.630033 4.162337 4.543069 1.105330 0.000000 16 H 3.080909 3.142149 4.162338 1.105997 1.746441 17 O 2.674925 2.834836 3.216662 2.674926 3.216664 18 O 2.639271 3.580564 2.867660 2.639270 2.867658 19 S 1.788124 2.445003 2.450548 1.788124 2.450548 16 17 18 19 16 H 0.000000 17 O 2.834837 0.000000 18 O 3.580563 2.487556 0.000000 19 S 2.445003 1.443327 1.445324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637345 0.7217719 0.6446470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5537266194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.924461862737E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222404 -0.000003511 0.001179010 2 6 -0.000222406 0.000003414 0.001179017 3 6 -0.000538007 0.000044080 -0.000133907 4 6 -0.000946761 -0.000011380 -0.001689121 5 6 -0.000946751 0.000011477 -0.001689110 6 6 -0.000537985 -0.000044085 -0.000133903 7 1 -0.000044628 0.000003719 -0.000011721 8 1 -0.000094831 0.000004559 -0.000252337 9 1 -0.000094829 -0.000004543 -0.000252335 10 1 -0.000044624 -0.000003719 -0.000011721 11 6 -0.000245789 -0.000161009 0.001644816 12 1 -0.000046913 -0.000105034 0.000164759 13 1 -0.000028937 0.000037708 0.000211753 14 6 -0.000245795 0.000160880 0.001644795 15 1 -0.000028935 -0.000037721 0.000211745 16 1 -0.000046916 0.000105017 0.000164761 17 8 -0.000661532 0.000000133 -0.002732169 18 8 0.003704313 0.000000007 0.000292006 19 16 0.001293729 0.000000009 0.000213662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704313 RMS 0.000841197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939821 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01140 # 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 -0.696794 0.712509 -0.382784 2 6 0 -0.696777 -0.712503 -0.382826 3 6 0 -1.866604 -1.413299 -0.115055 4 6 0 -3.035874 -0.697357 0.188394 5 6 0 -3.035892 0.697271 0.188435 6 6 0 -1.866639 1.413260 -0.114972 7 1 0 -1.873409 -2.501413 -0.110619 8 1 0 -3.946682 -1.241461 0.436239 9 1 0 -3.946713 1.241338 0.436312 10 1 0 -1.873471 2.501373 -0.110472 11 6 0 0.663614 -1.316720 -0.515757 12 1 0 0.911194 -1.578912 -1.561454 13 1 0 0.763753 -2.269396 0.035992 14 6 0 0.663581 1.316767 -0.515678 15 1 0 0.763697 2.269413 0.036127 16 1 0 0.911155 1.579027 -1.561360 17 8 0 2.990083 0.000050 -0.468434 18 8 0 1.579049 -0.000027 1.580429 19 16 0 1.680501 0.000017 0.138704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790208 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 H 3.433335 2.158416 1.088144 2.166876 3.416487 8 H 3.879507 3.393015 2.158745 1.089517 2.156300 9 H 3.393015 3.879506 3.417303 2.156300 1.089517 10 H 2.158416 3.433335 3.914682 3.416487 2.166876 11 C 2.446663 1.494460 2.563570 3.816497 4.270642 12 H 3.037350 2.173797 3.136185 4.406638 4.880841 13 H 3.346689 2.175424 2.770287 4.114815 4.823033 14 C 1.494460 2.446663 3.743741 4.270643 3.816497 15 H 2.175424 3.346689 4.528102 4.823033 4.114815 16 H 2.173797 3.037350 4.331485 4.880841 4.406638 17 O 3.756062 3.756061 5.070487 6.101636 6.101636 18 O 3.088912 3.088912 4.092007 4.870477 4.870477 19 S 2.535966 2.535966 3.826722 4.767913 4.767913 6 7 8 9 10 6 C 0.000000 7 H 3.914682 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002786 4.313457 2.486965 0.000000 11 C 3.743741 2.829155 4.708162 5.357724 4.602053 12 H 4.331484 3.272605 5.263422 5.961890 5.148634 13 H 4.528102 2.651405 4.837876 5.888463 5.453131 14 C 2.563570 4.602053 5.357724 4.708162 2.829155 15 H 2.770287 5.453131 5.888463 4.837877 2.651406 16 H 3.136185 5.148635 5.961891 5.263422 3.272605 17 O 5.070488 5.480776 7.104822 7.104823 5.480777 18 O 4.092008 4.586506 5.777892 5.777892 4.586506 19 S 3.826723 4.353112 5.770180 5.770181 4.353113 11 12 13 14 15 11 C 0.000000 12 H 1.106130 0.000000 13 H 1.105462 1.746523 0.000000 14 C 2.633487 3.088675 3.629730 0.000000 15 H 3.629730 4.169367 4.538808 1.105462 0.000000 16 H 3.088675 3.157939 4.169367 1.106130 1.746523 17 O 2.673683 2.830122 3.218909 2.673684 3.218910 18 O 2.639261 3.579153 2.863569 2.639260 2.863568 19 S 1.787784 2.444460 2.449737 1.787784 2.449736 16 17 18 19 16 H 0.000000 17 O 2.830123 0.000000 18 O 3.579152 2.487742 0.000000 19 S 2.444460 1.443476 1.445290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668667 0.7199027 0.6428152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506586476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.928708218452E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217673 -0.000003375 0.001135022 2 6 -0.000217676 0.000003286 0.001135028 3 6 -0.000514878 0.000043209 -0.000138374 4 6 -0.000894544 -0.000011508 -0.001635968 5 6 -0.000894536 0.000011598 -0.001635960 6 6 -0.000514862 -0.000043214 -0.000138372 7 1 -0.000042723 0.000003646 -0.000012380 8 1 -0.000088676 0.000004475 -0.000243706 9 1 -0.000088674 -0.000004460 -0.000243704 10 1 -0.000042720 -0.000003646 -0.000012380 11 6 -0.000238931 -0.000156981 0.001610192 12 1 -0.000044689 -0.000103022 0.000162914 13 1 -0.000028664 0.000038385 0.000207472 14 6 -0.000238937 0.000156860 0.001610178 15 1 -0.000028663 -0.000038398 0.000207465 16 1 -0.000044692 0.000103007 0.000162917 17 8 -0.000690718 0.000000116 -0.002645636 18 8 0.003601886 0.000000014 0.000258304 19 16 0.001230371 0.000000007 0.000216990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601886 RMS 0.000815755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071623 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25570 # 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 -0.698041 0.712425 -0.375686 2 6 0 -0.698024 -0.712420 -0.375728 3 6 0 -1.869776 -1.413157 -0.115966 4 6 0 -3.041499 -0.697361 0.178122 5 6 0 -3.041517 0.697276 0.178163 6 6 0 -1.869811 1.413118 -0.115882 7 1 0 -1.876570 -2.501281 -0.111586 8 1 0 -3.954328 -1.241504 0.418314 9 1 0 -3.954359 1.241382 0.418387 10 1 0 -1.876632 2.501241 -0.111438 11 6 0 0.662059 -1.317684 -0.505570 12 1 0 0.908030 -1.586910 -1.550000 13 1 0 0.761606 -2.267175 0.052009 14 6 0 0.662027 1.317731 -0.505492 15 1 0 0.761551 2.267191 0.052144 16 1 0 0.907991 1.587024 -1.549906 17 8 0 2.986913 0.000050 -0.481013 18 8 0 1.596053 -0.000027 1.581810 19 16 0 1.683303 0.000017 0.139185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 H 3.433159 2.158418 1.088154 2.166822 3.416404 8 H 3.879649 3.393221 2.158767 1.089514 2.156331 9 H 3.393221 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433159 3.914407 3.416404 2.166822 11 C 2.447057 1.494333 2.563415 3.816881 4.271303 12 H 3.040628 2.173259 3.130951 4.401873 4.878829 13 H 3.345372 2.175028 2.771595 4.116289 4.823653 14 C 1.494333 2.447057 3.744263 4.271303 3.816881 15 H 2.175028 3.345371 4.527373 4.823653 4.116289 16 H 2.173259 3.040628 4.332813 4.878829 4.401873 17 O 3.754658 3.754658 5.071276 6.104310 6.104310 18 O 3.098750 3.098750 4.109909 4.895254 4.895254 19 S 2.538389 2.538389 3.832301 4.776150 4.776150 6 7 8 9 10 6 C 0.000000 7 H 3.914407 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088154 5.002522 4.313421 2.486947 0.000000 11 C 3.744263 2.828562 4.708545 5.358529 4.602661 12 H 4.332812 3.264829 5.257004 5.959581 5.151386 13 H 4.527373 2.653591 4.840064 5.889358 5.452047 14 C 2.563415 4.602660 5.358529 4.708545 2.828562 15 H 2.771595 5.452046 5.889358 4.840064 2.653591 16 H 3.130951 5.151387 5.959581 5.257004 3.264829 17 O 5.071277 5.481478 7.108521 7.108521 5.481479 18 O 4.109909 4.602496 5.805318 5.805318 4.602496 19 S 3.832301 4.357989 5.779461 5.779461 4.357990 11 12 13 14 15 11 C 0.000000 12 H 1.106263 0.000000 13 H 1.105594 1.746606 0.000000 14 C 2.635415 3.096522 3.629363 0.000000 15 H 3.629363 4.176411 4.534366 1.105594 0.000000 16 H 3.096523 3.173934 4.176412 1.106263 1.746606 17 O 2.672447 2.825408 3.221244 2.672448 3.221245 18 O 2.639266 3.577682 2.859467 2.639265 2.859466 19 S 1.787452 2.443917 2.448935 1.787452 2.448935 16 17 18 19 16 H 0.000000 17 O 2.825409 0.000000 18 O 3.577681 2.487917 0.000000 19 S 2.443917 1.443622 1.445260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698848 0.7180736 0.6410257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3495133491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.932827136623E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212555 -0.000003183 0.001092911 2 6 -0.000212559 0.000003101 0.001092914 3 6 -0.000492029 0.000042346 -0.000141503 4 6 -0.000844456 -0.000011634 -0.001584205 5 6 -0.000844450 0.000011718 -0.001584202 6 6 -0.000492017 -0.000042350 -0.000141503 7 1 -0.000040823 0.000003575 -0.000012850 8 1 -0.000082799 0.000004402 -0.000235384 9 1 -0.000082799 -0.000004388 -0.000235383 10 1 -0.000040821 -0.000003575 -0.000012850 11 6 -0.000231936 -0.000153020 0.001575264 12 1 -0.000042603 -0.000100971 0.000161010 13 1 -0.000028324 0.000039048 0.000203112 14 6 -0.000231941 0.000152907 0.001575256 15 1 -0.000028323 -0.000039060 0.000203107 16 1 -0.000042606 0.000100958 0.000161014 17 8 -0.000716892 0.000000101 -0.002559735 18 8 0.003498474 0.000000019 0.000224743 19 16 0.001169460 0.000000008 0.000218283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498474 RMS 0.000790656 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215953 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50000 # 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 -0.699294 0.712339 -0.368636 2 6 0 -0.699277 -0.712335 -0.368678 3 6 0 -1.872900 -1.413015 -0.116921 4 6 0 -3.046978 -0.697366 0.167864 5 6 0 -3.046995 0.697282 0.167905 6 6 0 -1.872935 1.412976 -0.116838 7 1 0 -1.879683 -2.501149 -0.112613 8 1 0 -3.961747 -1.241547 0.400454 9 1 0 -3.961778 1.241426 0.400527 10 1 0 -1.879745 2.501109 -0.112465 11 6 0 0.660502 -1.318652 -0.495296 12 1 0 0.904930 -1.595010 -1.538364 13 1 0 0.759425 -2.264861 0.068204 14 6 0 0.660469 1.318698 -0.495218 15 1 0 0.759369 2.264875 0.068338 16 1 0 0.904891 1.595124 -1.538269 17 8 0 2.983524 0.000051 -0.493569 18 8 0 1.613082 -0.000027 1.583074 19 16 0 1.686044 0.000017 0.139683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 H 3.432983 2.158422 1.088163 2.166766 3.416323 8 H 3.879790 3.393426 2.158786 1.089510 2.156364 9 H 3.393426 3.879790 3.417194 2.156364 1.089510 10 H 2.158422 3.432983 3.914133 3.416323 2.166766 11 C 2.447451 1.494205 2.563240 3.817222 4.271927 12 H 3.043955 2.172731 3.125694 4.397108 4.876850 13 H 3.344011 2.174630 2.772913 4.117727 4.824216 14 C 1.494206 2.447451 3.744773 4.271927 3.817222 15 H 2.174630 3.344011 4.526593 4.824216 4.117727 16 H 2.172731 3.043955 4.334196 4.876851 4.397108 17 O 3.753147 3.753147 5.071831 6.106622 6.106623 18 O 3.108653 3.108653 4.127783 4.919884 4.919884 19 S 2.540793 2.540793 3.837784 4.784207 4.784207 6 7 8 9 10 6 C 0.000000 7 H 3.914133 0.000000 8 H 3.417194 2.486930 0.000000 9 H 2.158786 4.313385 2.482973 0.000000 10 H 1.088163 5.002258 4.313385 2.486930 0.000000 11 C 3.744773 2.827947 4.708874 5.359287 4.603258 12 H 4.334196 3.256981 5.250571 5.957308 5.154202 13 H 4.526593 2.655827 4.842212 5.890181 5.450901 14 C 2.563240 4.603258 5.359288 4.708874 2.827947 15 H 2.772913 5.450901 5.890181 4.842213 2.655827 16 H 3.125694 5.154202 5.957308 5.250571 3.256981 17 O 5.071832 5.481962 7.111795 7.111795 5.481963 18 O 4.127783 4.618482 5.832553 5.832553 4.618482 19 S 3.837785 4.362785 5.788525 5.788525 4.362785 11 12 13 14 15 11 C 0.000000 12 H 1.106395 0.000000 13 H 1.105725 1.746692 0.000000 14 C 2.637350 3.104450 3.628929 0.000000 15 H 3.628929 4.183467 4.529736 1.105725 0.000000 16 H 3.104450 3.190134 4.183467 1.106395 1.746692 17 O 2.671219 2.820703 3.223667 2.671220 3.223668 18 O 2.639281 3.576147 2.855352 2.639280 2.855351 19 S 1.787127 2.443377 2.448143 1.787127 2.448143 16 17 18 19 16 H 0.000000 17 O 2.820704 0.000000 18 O 3.576147 2.488083 0.000000 19 S 2.443377 1.443767 1.445234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727941 0.7162850 0.6392781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2503395426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.936820554977E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207147 -0.000002974 0.001052422 2 6 -0.000207147 0.000002897 0.001052426 3 6 -0.000469590 0.000041491 -0.000143536 4 6 -0.000796391 -0.000011762 -0.001533688 5 6 -0.000796387 0.000011842 -0.001533681 6 6 -0.000469580 -0.000041494 -0.000143537 7 1 -0.000038942 0.000003504 -0.000013168 8 1 -0.000077187 0.000004338 -0.000227331 9 1 -0.000077186 -0.000004325 -0.000227330 10 1 -0.000038940 -0.000003505 -0.000013168 11 6 -0.000224863 -0.000149057 0.001540024 12 1 -0.000040637 -0.000098862 0.000159040 13 1 -0.000027928 0.000039688 0.000198664 14 6 -0.000224867 0.000148950 0.001540020 15 1 -0.000027926 -0.000039699 0.000198658 16 1 -0.000040640 0.000098849 0.000159044 17 8 -0.000740211 0.000000092 -0.002474552 18 8 0.003394686 0.000000023 0.000191665 19 16 0.001110883 0.000000005 0.000218028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394686 RMS 0.000765919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372349 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74431 # 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 -0.700551 0.712253 -0.361631 2 6 0 -0.700534 -0.712249 -0.361673 3 6 0 -1.875974 -1.412874 -0.117917 4 6 0 -3.052312 -0.697373 0.157617 5 6 0 -3.052329 0.697289 0.157658 6 6 0 -1.876009 1.412835 -0.117834 7 1 0 -1.882745 -2.501017 -0.113694 8 1 0 -3.968944 -1.241589 0.382652 9 1 0 -3.968975 1.241469 0.382725 10 1 0 -1.882807 2.500978 -0.113546 11 6 0 0.658942 -1.319623 -0.484934 12 1 0 0.901891 -1.603211 -1.526546 13 1 0 0.757210 -2.262451 0.084574 14 6 0 0.658910 1.319668 -0.484856 15 1 0 0.757154 2.262464 0.084708 16 1 0 0.901852 1.603324 -1.526451 17 8 0 2.979917 0.000051 -0.506097 18 8 0 1.630127 -0.000027 1.584217 19 16 0 1.688724 0.000017 0.140195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431571 1.394662 0.000000 6 C 1.389946 2.440733 2.825708 2.431571 1.404148 7 H 3.432807 2.158427 1.088173 2.166709 3.416244 8 H 3.879929 3.393630 2.158803 1.089507 2.156398 9 H 3.393630 3.879929 3.417137 2.156398 1.089507 10 H 2.158427 3.432807 3.913860 3.416244 2.166709 11 C 2.447845 1.494079 2.563044 3.817522 4.272516 12 H 3.047331 2.172213 3.120416 4.392342 4.874906 13 H 3.342608 2.174230 2.774246 4.119133 4.824727 14 C 1.494079 2.447845 3.745272 4.272516 3.817522 15 H 2.174230 3.342608 4.525763 4.824726 4.119133 16 H 2.172213 3.047331 4.335635 4.874906 4.392342 17 O 3.751526 3.751526 5.072151 6.108577 6.108577 18 O 3.118610 3.118610 4.145617 4.944362 4.944362 19 S 2.543177 2.543177 3.843170 4.792085 4.792086 6 7 8 9 10 6 C 0.000000 7 H 3.913860 0.000000 8 H 3.417138 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001995 4.313350 2.486915 0.000000 11 C 3.745272 2.827311 4.709153 5.360003 4.603846 12 H 4.335635 3.249062 5.244125 5.955070 5.157080 13 H 4.525763 2.658117 4.844331 5.890939 5.449696 14 C 2.563045 4.603846 5.360003 4.709153 2.827311 15 H 2.774246 5.449696 5.890939 4.844331 2.658117 16 H 3.120416 5.157080 5.955070 5.244125 3.249062 17 O 5.072152 5.482226 7.114648 7.114648 5.482227 18 O 4.145617 4.634450 5.859593 5.859593 4.634450 19 S 3.843170 4.367496 5.797377 5.797377 4.367496 11 12 13 14 15 11 C 0.000000 12 H 1.106527 0.000000 13 H 1.105857 1.746779 0.000000 14 C 2.639290 3.112455 3.628427 0.000000 15 H 3.628427 4.190529 4.524915 1.105857 0.000000 16 H 3.112455 3.206535 4.190529 1.106527 1.746779 17 O 2.670002 2.816018 3.226180 2.670003 3.226180 18 O 2.639302 3.574545 2.851223 2.639302 2.851223 19 S 1.786808 2.442840 2.447360 1.786808 2.447360 16 17 18 19 16 H 0.000000 17 O 2.816018 0.000000 18 O 3.574545 2.488242 0.000000 19 S 2.442841 1.443909 1.445211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755991 0.7145368 0.6375718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531710808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.940690406171E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201591 -0.000002626 0.001013380 2 6 -0.000201593 0.000002554 0.001013383 3 6 -0.000447485 0.000040642 -0.000144711 4 6 -0.000750335 -0.000011776 -0.001484264 5 6 -0.000750332 0.000011851 -0.001484261 6 6 -0.000447479 -0.000040645 -0.000144712 7 1 -0.000037090 0.000003436 -0.000013365 8 1 -0.000071825 0.000004281 -0.000219516 9 1 -0.000071825 -0.000004269 -0.000219515 10 1 -0.000037088 -0.000003436 -0.000013365 11 6 -0.000217749 -0.000145040 0.001504493 12 1 -0.000038777 -0.000096690 0.000157003 13 1 -0.000027485 0.000040302 0.000194125 14 6 -0.000217753 0.000144937 0.001504492 15 1 -0.000027484 -0.000040313 0.000194121 16 1 -0.000038779 0.000096678 0.000157007 17 8 -0.000760830 0.000000080 -0.002390177 18 8 0.003290962 0.000000026 0.000159305 19 16 0.001054538 0.000000007 0.000216576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290962 RMS 0.000741556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541066 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98861 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701811 0.712166 -0.354666 2 6 0 -0.701793 -0.712163 -0.354708 3 6 0 -1.878995 -1.412733 -0.118950 4 6 0 -3.057503 -0.697381 0.147381 5 6 0 -3.057520 0.697297 0.147422 6 6 0 -1.879030 1.412694 -0.118867 7 1 0 -1.885754 -2.500886 -0.114822 8 1 0 -3.975923 -1.241630 0.364904 9 1 0 -3.975954 1.241511 0.364977 10 1 0 -1.885815 2.500847 -0.114674 11 6 0 0.657382 -1.320595 -0.474486 12 1 0 0.898910 -1.611510 -1.514546 13 1 0 0.754964 -2.259942 0.101116 14 6 0 0.657349 1.320640 -0.474408 15 1 0 0.754909 2.259954 0.101249 16 1 0 0.898871 1.611622 -1.514451 17 8 0 2.976095 0.000052 -0.518595 18 8 0 1.647181 -0.000026 1.585234 19 16 0 1.691345 0.000017 0.140717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431482 1.404115 7 H 3.432631 2.158435 1.088182 2.166651 3.416165 8 H 3.880066 3.393833 2.158819 1.089504 2.156433 9 H 3.393833 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432631 3.913588 3.416165 2.166651 11 C 2.448240 1.493952 2.562831 3.817784 4.273073 12 H 3.050755 2.171705 3.115118 4.387578 4.872994 13 H 3.341161 2.173830 2.775596 4.120515 4.825188 14 C 1.493952 2.448240 3.745760 4.273073 3.817785 15 H 2.173830 3.341161 4.524883 4.825188 4.120515 16 H 2.171705 3.050755 4.337129 4.872994 4.387578 17 O 3.749796 3.749796 5.072235 6.110174 6.110174 18 O 3.128609 3.128609 4.163401 4.968679 4.968679 19 S 2.545536 2.545536 3.848456 4.799787 4.799787 6 7 8 9 10 6 C 0.000000 7 H 3.913588 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158819 4.313314 2.483141 0.000000 10 H 1.088182 5.001733 4.313314 2.486900 0.000000 11 C 3.745760 2.826656 4.709387 5.360679 4.604425 12 H 4.337128 3.241076 5.237666 5.952868 5.160021 13 H 4.524883 2.660465 4.846426 5.891636 5.448430 14 C 2.562831 4.604425 5.360679 4.709387 2.826656 15 H 2.775597 5.448430 5.891636 4.846426 2.660466 16 H 3.115118 5.160021 5.952868 5.237666 3.241076 17 O 5.072236 5.482271 7.117084 7.117085 5.482271 18 O 4.163401 4.650389 5.886433 5.886433 4.650389 19 S 3.848456 4.372122 5.806020 5.806020 4.372122 11 12 13 14 15 11 C 0.000000 12 H 1.106659 0.000000 13 H 1.105989 1.746868 0.000000 14 C 2.641235 3.120536 3.627853 0.000000 15 H 3.627853 4.197591 4.519896 1.105989 0.000000 16 H 3.120536 3.223132 4.197591 1.106659 1.746868 17 O 2.668798 2.811360 3.228781 2.668798 3.228782 18 O 2.639328 3.572874 2.847082 2.639328 2.847081 19 S 1.786497 2.442308 2.446587 1.786497 2.446587 16 17 18 19 16 H 0.000000 17 O 2.811361 0.000000 18 O 3.572874 2.488394 0.000000 19 S 2.442308 1.444048 1.445192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783035 0.7128289 0.6359066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580318460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.944438622644E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195877 -0.000002278 0.000975612 2 6 -0.000195877 0.000002211 0.000975614 3 6 -0.000425912 0.000039802 -0.000145151 4 6 -0.000706135 -0.000011809 -0.001435870 5 6 -0.000706133 0.000011880 -0.001435868 6 6 -0.000425908 -0.000039804 -0.000145154 7 1 -0.000035273 0.000003368 -0.000013465 8 1 -0.000066701 0.000004229 -0.000211912 9 1 -0.000066701 -0.000004218 -0.000211912 10 1 -0.000035272 -0.000003368 -0.000013465 11 6 -0.000210629 -0.000140960 0.001468717 12 1 -0.000037009 -0.000094447 0.000154901 13 1 -0.000027003 0.000040886 0.000189499 14 6 -0.000210634 0.000140862 0.001468718 15 1 -0.000027002 -0.000040897 0.000189496 16 1 -0.000037012 0.000094436 0.000154905 17 8 -0.000778890 0.000000072 -0.002306705 18 8 0.003187630 0.000000029 0.000127847 19 16 0.001000338 0.000000006 0.000214194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187630 RMS 0.000717579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722624 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23291 # 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 -0.703071 0.712079 -0.347740 2 6 0 -0.703054 -0.712076 -0.347782 3 6 0 -1.881963 -1.412593 -0.120018 4 6 0 -3.062551 -0.697390 0.137154 5 6 0 -3.062568 0.697307 0.137195 6 6 0 -1.881997 1.412554 -0.119934 7 1 0 -1.888707 -2.500756 -0.115992 8 1 0 -3.982687 -1.241670 0.347204 9 1 0 -3.982718 1.241552 0.347277 10 1 0 -1.888768 2.500717 -0.115844 11 6 0 0.655821 -1.321569 -0.463954 12 1 0 0.895985 -1.619904 -1.502366 13 1 0 0.752691 -2.257331 0.117825 14 6 0 0.655788 1.321613 -0.463876 15 1 0 0.752636 2.257343 0.117958 16 1 0 0.895946 1.620015 -1.502270 17 8 0 2.972057 0.000052 -0.531057 18 8 0 1.664240 -0.000026 1.586121 19 16 0 1.693905 0.000017 0.141250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825147 2.431392 1.404080 7 H 3.432456 2.158443 1.088192 2.166592 3.416089 8 H 3.880201 3.394034 2.158832 1.089501 2.156469 9 H 3.394034 3.880201 3.417020 2.156469 1.089501 10 H 2.158443 3.432456 3.913318 3.416089 2.166592 11 C 2.448636 1.493827 2.562600 3.818012 4.273600 12 H 3.054225 2.171207 3.109800 4.382814 4.871116 13 H 3.339670 2.173430 2.776968 4.121876 4.825605 14 C 1.493827 2.448636 3.746238 4.273600 3.818012 15 H 2.173430 3.339670 4.523955 4.825605 4.121876 16 H 2.171207 3.054225 4.338676 4.871116 4.382815 17 O 3.747954 3.747954 5.072083 6.111417 6.111417 18 O 3.138643 3.138643 4.181125 4.992832 4.992832 19 S 2.547870 2.547870 3.853642 4.807314 4.807314 6 7 8 9 10 6 C 0.000000 7 H 3.913318 0.000000 8 H 3.417020 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088192 5.001473 4.313278 2.486886 0.000000 11 C 3.746238 2.825983 4.709577 5.361317 4.604996 12 H 4.338676 3.233024 5.231196 5.950702 5.163024 13 H 4.523955 2.662876 4.848504 5.892277 5.447103 14 C 2.562600 4.604996 5.361317 4.709577 2.825983 15 H 2.776968 5.447103 5.892277 4.848504 2.662876 16 H 3.109800 5.163024 5.950702 5.231196 3.233024 17 O 5.072083 5.482093 7.119107 7.119107 5.482094 18 O 4.181126 4.666291 5.913069 5.913069 4.666291 19 S 3.853642 4.376659 5.814456 5.814456 4.376660 11 12 13 14 15 11 C 0.000000 12 H 1.106789 0.000000 13 H 1.106120 1.746958 0.000000 14 C 2.643182 3.128687 3.627204 0.000000 15 H 3.627204 4.204646 4.514674 1.106120 0.000000 16 H 3.128687 3.239920 4.204646 1.106789 1.746958 17 O 2.667609 2.806737 3.231472 2.667609 3.231473 18 O 2.639355 3.571130 2.842929 2.639355 2.842928 19 S 1.786192 2.441781 2.445824 1.786192 2.445824 16 17 18 19 16 H 0.000000 17 O 2.806737 0.000000 18 O 3.571130 2.488539 0.000000 19 S 2.441781 1.444184 1.445176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809107 0.7111613 0.6342820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9649399265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.948067139243E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190082 -0.000001873 0.000939006 2 6 -0.000190082 0.000001810 0.000939009 3 6 -0.000404824 0.000038968 -0.000145007 4 6 -0.000663759 -0.000011788 -0.001388418 5 6 -0.000663758 0.000011856 -0.001388416 6 6 -0.000404820 -0.000038970 -0.000145009 7 1 -0.000033498 0.000003300 -0.000013487 8 1 -0.000061807 0.000004182 -0.000204503 9 1 -0.000061806 -0.000004171 -0.000204503 10 1 -0.000033497 -0.000003300 -0.000013487 11 6 -0.000203526 -0.000136818 0.001432729 12 1 -0.000035331 -0.000092142 0.000152733 13 1 -0.000026490 0.000041438 0.000184793 14 6 -0.000203529 0.000136725 0.001432733 15 1 -0.000026489 -0.000041449 0.000184789 16 1 -0.000035333 0.000092132 0.000152738 17 8 -0.000794482 0.000000065 -0.002224249 18 8 0.003084933 0.000000030 0.000097430 19 16 0.000948179 0.000000005 0.000211118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084933 RMS 0.000693993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916102 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47722 # 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 -0.704332 0.711992 -0.340851 2 6 0 -0.704314 -0.711989 -0.340893 3 6 0 -1.884874 -1.412454 -0.121117 4 6 0 -3.067457 -0.697401 0.126936 5 6 0 -3.067474 0.697318 0.126977 6 6 0 -1.884909 1.412415 -0.121034 7 1 0 -1.891603 -2.500627 -0.117200 8 1 0 -3.989239 -1.241710 0.329551 9 1 0 -3.989269 1.241592 0.329624 10 1 0 -1.891664 2.500588 -0.117053 11 6 0 0.654260 -1.322544 -0.453339 12 1 0 0.893114 -1.628391 -1.490004 13 1 0 0.750391 -2.254618 0.134697 14 6 0 0.654228 1.322586 -0.453261 15 1 0 0.750336 2.254628 0.134830 16 1 0 0.893074 1.628501 -1.489908 17 8 0 2.967806 0.000052 -0.543482 18 8 0 1.681299 -0.000026 1.586875 19 16 0 1.696406 0.000017 0.141791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790980 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824870 2.431302 1.404042 7 H 3.432281 2.158453 1.088201 2.166532 3.416013 8 H 3.880335 3.394234 2.158843 1.089498 2.156505 9 H 3.394234 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432281 3.913050 3.416013 2.166532 11 C 2.449032 1.493702 2.562354 3.818206 4.274098 12 H 3.057740 2.170720 3.104465 4.378055 4.869272 13 H 3.338134 2.173030 2.778364 4.123221 4.825980 14 C 1.493702 2.449032 3.746706 4.274098 3.818206 15 H 2.173030 3.338134 4.522979 4.825980 4.123221 16 H 2.170720 3.057741 4.340276 4.869272 4.378055 17 O 3.745999 3.745999 5.071693 6.112307 6.112307 18 O 3.148704 3.148704 4.198784 5.016816 5.016816 19 S 2.550176 2.550176 3.858726 4.814666 4.814666 6 7 8 9 10 6 C 0.000000 7 H 3.913050 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001215 4.313243 2.486873 0.000000 11 C 3.746706 2.825295 4.709727 5.361920 4.605557 12 H 4.340276 3.224909 5.224718 5.948573 5.166087 13 H 4.522979 2.665353 4.850571 5.892865 5.445715 14 C 2.562354 4.605557 5.361920 4.709727 2.825295 15 H 2.778364 5.445715 5.892865 4.850571 2.665353 16 H 3.104465 5.166087 5.948573 5.224718 3.224909 17 O 5.071693 5.481694 7.120718 7.120718 5.481694 18 O 4.198784 4.682148 5.939498 5.939498 4.682148 19 S 3.858726 4.381108 5.822688 5.822688 4.381108 11 12 13 14 15 11 C 0.000000 12 H 1.106918 0.000000 13 H 1.106251 1.747050 0.000000 14 C 2.645130 3.136904 3.626477 0.000000 15 H 3.626477 4.211687 4.509246 1.106251 0.000000 16 H 3.136904 3.256891 4.211687 1.106918 1.747050 17 O 2.666436 2.802156 3.234253 2.666436 3.234253 18 O 2.639382 3.569313 2.838767 2.639382 2.838766 19 S 1.785893 2.441259 2.445071 1.785893 2.445071 16 17 18 19 16 H 0.000000 17 O 2.802156 0.000000 18 O 3.569313 2.488679 0.000000 19 S 2.441259 1.444318 1.445163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834234 0.7095339 0.6326977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8739071327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.951577894235E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184200 -0.000001478 0.000903457 2 6 -0.000184200 0.000001417 0.000903458 3 6 -0.000384324 0.000038142 -0.000144359 4 6 -0.000623101 -0.000011790 -0.001341873 5 6 -0.000623101 0.000011856 -0.001341871 6 6 -0.000384321 -0.000038143 -0.000144362 7 1 -0.000031766 0.000003234 -0.000013442 8 1 -0.000057131 0.000004139 -0.000197267 9 1 -0.000057130 -0.000004128 -0.000197268 10 1 -0.000031765 -0.000003234 -0.000013443 11 6 -0.000196453 -0.000132605 0.001396590 12 1 -0.000033730 -0.000089774 0.000150510 13 1 -0.000025951 0.000041957 0.000180012 14 6 -0.000196456 0.000132514 0.001396595 15 1 -0.000025950 -0.000041968 0.000180009 16 1 -0.000033732 0.000089764 0.000150514 17 8 -0.000807760 0.000000059 -0.002142864 18 8 0.002983064 0.000000032 0.000068136 19 16 0.000898007 0.000000005 0.000207469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983064 RMS 0.000670806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124149 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72152 # 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 -0.705591 0.711904 -0.333998 2 6 0 -0.705574 -0.711902 -0.334040 3 6 0 -1.887730 -1.412317 -0.122247 4 6 0 -3.072223 -0.697412 0.116726 5 6 0 -3.072240 0.697329 0.116767 6 6 0 -1.887765 1.412278 -0.122163 7 1 0 -1.894441 -2.500499 -0.118443 8 1 0 -3.995580 -1.241748 0.311943 9 1 0 -3.995610 1.241632 0.312016 10 1 0 -1.894502 2.500460 -0.118296 11 6 0 0.652700 -1.323517 -0.442643 12 1 0 0.890296 -1.636966 -1.477462 13 1 0 0.748066 -2.251798 0.151729 14 6 0 0.652668 1.323559 -0.442565 15 1 0 0.748011 2.251808 0.151862 16 1 0 0.890256 1.637075 -1.477365 17 8 0 2.963341 0.000053 -0.555865 18 8 0 1.698353 -0.000026 1.587494 19 16 0 1.698848 0.000017 0.142339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 H 3.432108 2.158464 1.088210 2.166472 3.415940 8 H 3.880467 3.394433 2.158853 1.089495 2.156542 9 H 3.394433 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432108 3.912784 3.415940 2.166472 11 C 2.449428 1.493578 2.562094 3.818370 4.274569 12 H 3.061300 2.170243 3.099113 4.373300 4.867462 13 H 3.336553 2.172630 2.779787 4.124555 4.826315 14 C 1.493578 2.449428 3.747165 4.274569 3.818370 15 H 2.172630 3.336553 4.521955 4.826315 4.124555 16 H 2.170243 3.061300 4.341928 4.867462 4.373300 17 O 3.743932 3.743932 5.071066 6.112845 6.112845 18 O 3.158785 3.158785 4.216369 5.040625 5.040625 19 S 2.552451 2.552451 3.863707 4.821844 4.821844 6 7 8 9 10 6 C 0.000000 7 H 3.912784 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000959 4.313207 2.486860 0.000000 11 C 3.747165 2.824592 4.709840 5.362489 4.606109 12 H 4.341928 3.216734 5.218232 5.946481 5.169209 13 H 4.521955 2.667900 4.852633 5.893404 5.444267 14 C 2.562094 4.606109 5.362489 4.709840 2.824592 15 H 2.779787 5.444267 5.893404 4.852633 2.667900 16 H 3.099113 5.169209 5.946481 5.218232 3.216734 17 O 5.071066 5.481071 7.121920 7.121920 5.481072 18 O 4.216369 4.697952 5.965716 5.965717 4.697952 19 S 3.863707 4.385466 5.830716 5.830716 4.385466 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.106381 1.747144 0.000000 14 C 2.647077 3.145185 3.625668 0.000000 15 H 3.625668 4.218709 4.503606 1.106381 0.000000 16 H 3.145185 3.274041 4.218709 1.107047 1.747144 17 O 2.665280 2.797622 3.237123 2.665280 3.237123 18 O 2.639408 3.567420 2.834598 2.639408 2.834598 19 S 1.785601 2.440743 2.444329 1.785601 2.444329 16 17 18 19 16 H 0.000000 17 O 2.797622 0.000000 18 O 3.567420 2.488812 0.000000 19 S 2.440743 1.444449 1.445155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858442 0.7079465 0.6311534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7849440465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.954972829665E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178245 -0.000001122 0.000868890 2 6 -0.000178245 0.000001064 0.000868892 3 6 -0.000364449 0.000037326 -0.000143288 4 6 -0.000584093 -0.000011832 -0.001296189 5 6 -0.000584093 0.000011896 -0.001296187 6 6 -0.000364447 -0.000037326 -0.000143290 7 1 -0.000030082 0.000003168 -0.000013348 8 1 -0.000052667 0.000004098 -0.000190200 9 1 -0.000052667 -0.000004087 -0.000190200 10 1 -0.000030081 -0.000003168 -0.000013348 11 6 -0.000189437 -0.000128349 0.001360337 12 1 -0.000032201 -0.000087346 0.000148229 13 1 -0.000025390 0.000042440 0.000175167 14 6 -0.000189441 0.000128262 0.001360342 15 1 -0.000025389 -0.000042450 0.000175163 16 1 -0.000032203 0.000087336 0.000148234 17 8 -0.000818799 0.000000057 -0.002062643 18 8 0.002882169 0.000000031 0.000040056 19 16 0.000849760 0.000000004 0.000203383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882169 RMS 0.000648021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005345821 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96583 # 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 -0.706848 0.711817 -0.327180 2 6 0 -0.706831 -0.711815 -0.327222 3 6 0 -1.890528 -1.412180 -0.123405 4 6 0 -3.076848 -0.697424 0.106524 5 6 0 -3.076865 0.697342 0.106565 6 6 0 -1.890562 1.412141 -0.123322 7 1 0 -1.897218 -2.500372 -0.119719 8 1 0 -4.001713 -1.241786 0.294378 9 1 0 -4.001744 1.241670 0.294451 10 1 0 -1.897280 2.500333 -0.119571 11 6 0 0.651142 -1.324489 -0.431867 12 1 0 0.887529 -1.645626 -1.464740 13 1 0 0.745718 -2.248870 0.168916 14 6 0 0.651109 1.324531 -0.431789 15 1 0 0.745663 2.248879 0.169049 16 1 0 0.887488 1.645734 -1.464642 17 8 0 2.958665 0.000053 -0.568205 18 8 0 1.715397 -0.000026 1.587974 19 16 0 1.701230 0.000017 0.142894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409424 1.403959 0.000000 5 C 2.409424 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431125 1.403959 7 H 3.431935 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394629 2.158861 1.089493 2.156579 9 H 3.394629 3.880597 3.416835 2.156579 1.089493 10 H 2.158476 3.431935 3.912521 3.415867 2.166411 11 C 2.449824 1.493456 2.561820 3.818506 4.275014 12 H 3.064901 2.169777 3.093748 4.368551 4.865688 13 H 3.334926 2.172232 2.781240 4.125881 4.826614 14 C 1.493456 2.449824 3.747614 4.275014 3.818506 15 H 2.172232 3.334926 4.520883 4.826614 4.125881 16 H 2.169777 3.064901 4.343631 4.865688 4.368551 17 O 3.741749 3.741749 5.070199 6.113031 6.113031 18 O 3.168881 3.168881 4.233875 5.064255 5.064255 19 S 2.554696 2.554696 3.868584 4.828849 4.828849 6 7 8 9 10 6 C 0.000000 7 H 3.912521 0.000000 8 H 3.416835 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000705 4.313171 2.486848 0.000000 11 C 3.747614 2.823876 4.709918 5.363027 4.606652 12 H 4.343631 3.208503 5.211743 5.944427 5.172389 13 H 4.520883 2.670520 4.854695 5.893897 5.442756 14 C 2.561820 4.606652 5.363027 4.709918 2.823876 15 H 2.781240 5.442756 5.893897 4.854695 2.670520 16 H 3.093748 5.172389 5.944427 5.211743 3.208503 17 O 5.070199 5.480225 7.122715 7.122715 5.480225 18 O 4.233875 4.713697 5.991720 5.991720 4.713697 19 S 3.868584 4.389732 5.838543 5.838543 4.389732 11 12 13 14 15 11 C 0.000000 12 H 1.107174 0.000000 13 H 1.106511 1.747240 0.000000 14 C 2.649020 3.153524 3.624775 0.000000 15 H 3.624775 4.225702 4.497749 1.106511 0.000000 16 H 3.153524 3.291360 4.225702 1.107174 1.747240 17 O 2.664144 2.793141 3.240083 2.664144 3.240083 18 O 2.639432 3.565449 2.830425 2.639432 2.830425 19 S 1.785316 2.440233 2.443599 1.785316 2.443599 16 17 18 19 16 H 0.000000 17 O 2.793142 0.000000 18 O 3.565449 2.488940 0.000000 19 S 2.440233 1.444577 1.445149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881754 0.7063990 0.6296487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980577908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.958253890743E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172327 -0.000000646 0.000835269 2 6 -0.000172327 0.000000591 0.000835269 3 6 -0.000345032 0.000036515 -0.000141895 4 6 -0.000546774 -0.000011757 -0.001251318 5 6 -0.000546774 0.000011819 -0.001251317 6 6 -0.000345030 -0.000036515 -0.000141897 7 1 -0.000028446 0.000003104 -0.000013213 8 1 -0.000048407 0.000004059 -0.000183290 9 1 -0.000048407 -0.000004049 -0.000183290 10 1 -0.000028446 -0.000003104 -0.000013213 11 6 -0.000182480 -0.000124038 0.001324016 12 1 -0.000030738 -0.000084867 0.000145899 13 1 -0.000024813 0.000042888 0.000170262 14 6 -0.000182483 0.000123954 0.001324020 15 1 -0.000024812 -0.000042898 0.000170260 16 1 -0.000030740 0.000084857 0.000145904 17 8 -0.000827708 0.000000052 -0.001983635 18 8 0.002782370 0.000000032 0.000013222 19 16 0.000803374 0.000000004 0.000198946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782370 RMS 0.000625640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005582805 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21013 # 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 -0.708102 0.711730 -0.320394 2 6 0 -0.708084 -0.711728 -0.320436 3 6 0 -1.893267 -1.412045 -0.124590 4 6 0 -3.081334 -0.697436 0.096331 5 6 0 -3.081351 0.697355 0.096372 6 6 0 -1.893302 1.412006 -0.124507 7 1 0 -1.899935 -2.500247 -0.121024 8 1 0 -4.007640 -1.241823 0.276855 9 1 0 -4.007671 1.241708 0.276928 10 1 0 -1.899997 2.500207 -0.120876 11 6 0 0.649585 -1.325459 -0.421012 12 1 0 0.884812 -1.654368 -1.451837 13 1 0 0.743348 -2.245832 0.186255 14 6 0 0.649553 1.325499 -0.420934 15 1 0 0.743292 2.245839 0.186388 16 1 0 0.884771 1.654476 -1.451739 17 8 0 2.953777 0.000053 -0.580497 18 8 0 1.732429 -0.000026 1.588314 19 16 0 1.703554 0.000017 0.143455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 H 3.431765 2.158489 1.088228 2.166350 3.415796 8 H 3.880725 3.394824 2.158867 1.089490 2.156617 9 H 3.394824 3.880725 3.416771 2.156617 1.089490 10 H 2.158489 3.431765 3.912260 3.415796 2.166350 11 C 2.450219 1.493334 2.561535 3.818614 4.275435 12 H 3.068543 2.169321 3.088369 4.363812 4.863949 13 H 3.333252 2.171834 2.782725 4.127203 4.826878 14 C 1.493334 2.450219 3.748053 4.275435 3.818614 15 H 2.171834 3.333252 4.519764 4.826878 4.127203 16 H 2.169321 3.068543 4.345385 4.863949 4.363812 17 O 3.739450 3.739450 5.069093 6.112867 6.112867 18 O 3.178986 3.178986 4.251295 5.087702 5.087702 19 S 2.556907 2.556907 3.873356 4.835681 4.835681 6 7 8 9 10 6 C 0.000000 7 H 3.912260 0.000000 8 H 3.416771 2.486837 0.000000 9 H 2.158867 4.313136 2.483530 0.000000 10 H 1.088228 5.000454 4.313136 2.486837 0.000000 11 C 3.748053 2.823150 4.709964 5.363534 4.607187 12 H 4.345385 3.200217 5.205253 5.942413 5.175627 13 H 4.519764 2.673217 4.856761 5.894347 5.441184 14 C 2.561535 4.607187 5.363534 4.709964 2.823150 15 H 2.782725 5.441184 5.894347 4.856761 2.673217 16 H 3.088369 5.175627 5.942413 5.205253 3.200217 17 O 5.069093 5.479155 7.123106 7.123106 5.479155 18 O 4.251295 4.729378 6.017506 6.017506 4.729378 19 S 3.873356 4.393905 5.846170 5.846170 4.393905 11 12 13 14 15 11 C 0.000000 12 H 1.107299 0.000000 13 H 1.106640 1.747337 0.000000 14 C 2.650958 3.161917 3.623794 0.000000 15 H 3.623794 4.232661 4.491671 1.106640 0.000000 16 H 3.161917 3.308844 4.232662 1.107299 1.747337 17 O 2.663027 2.788720 3.243132 2.663028 3.243132 18 O 2.639453 3.563400 2.826251 2.639453 2.826251 19 S 1.785037 2.439730 2.442880 1.785037 2.442880 16 17 18 19 16 H 0.000000 17 O 2.788720 0.000000 18 O 3.563400 2.489062 0.000000 19 S 2.439730 1.444702 1.445147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904192 0.7048912 0.6281833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6132548204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.961423024936E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166381 -0.000000203 0.000802529 2 6 -0.000166381 0.000000150 0.000802531 3 6 -0.000326245 0.000035715 -0.000140196 4 6 -0.000511011 -0.000011715 -0.001207264 5 6 -0.000511010 0.000011774 -0.001207261 6 6 -0.000326244 -0.000035714 -0.000140198 7 1 -0.000026861 0.000003040 -0.000013043 8 1 -0.000044345 0.000004021 -0.000176530 9 1 -0.000044345 -0.000004012 -0.000176530 10 1 -0.000026861 -0.000003039 -0.000013043 11 6 -0.000175596 -0.000119696 0.001287664 12 1 -0.000029338 -0.000082339 0.000143522 13 1 -0.000024220 0.000043298 0.000165308 14 6 -0.000175599 0.000119615 0.001287670 15 1 -0.000024219 -0.000043308 0.000165304 16 1 -0.000029340 0.000082329 0.000143526 17 8 -0.000834565 0.000000049 -0.001905903 18 8 0.002683762 0.000000032 -0.000012321 19 16 0.000758800 0.000000003 0.000194235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683762 RMS 0.000603666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835668 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45443 # 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 -0.709351 0.711643 -0.313642 2 6 0 -0.709334 -0.711641 -0.313684 3 6 0 -1.895946 -1.411912 -0.125802 4 6 0 -3.085680 -0.697450 0.086146 5 6 0 -3.085698 0.697369 0.086187 6 6 0 -1.895981 1.411873 -0.125719 7 1 0 -1.902590 -2.500123 -0.122357 8 1 0 -4.013363 -1.241858 0.259374 9 1 0 -4.013393 1.241745 0.259447 10 1 0 -1.902651 2.500083 -0.122210 11 6 0 0.648031 -1.326424 -0.410080 12 1 0 0.882145 -1.663189 -1.438753 13 1 0 0.740956 -2.242680 0.203741 14 6 0 0.647999 1.326464 -0.410002 15 1 0 0.740901 2.242686 0.203873 16 1 0 0.882104 1.663296 -1.438655 17 8 0 2.948677 0.000054 -0.592740 18 8 0 1.749445 -0.000025 1.588510 19 16 0 1.705818 0.000017 0.144020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409790 1.403868 0.000000 5 C 2.409790 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823785 2.430949 1.403868 7 H 3.431595 2.158502 1.088237 2.166288 3.415727 8 H 3.880851 3.395016 2.158873 1.089488 2.156655 9 H 3.395016 3.880851 3.416708 2.156655 1.089488 10 H 2.158502 3.431595 3.912002 3.415727 2.166288 11 C 2.450613 1.493214 2.561239 3.818697 4.275833 12 H 3.072224 2.168876 3.082981 4.359083 4.862247 13 H 3.331530 2.171439 2.784246 4.128524 4.827109 14 C 1.493214 2.450613 3.748484 4.275833 3.818698 15 H 2.171439 3.331530 4.518599 4.827109 4.128524 16 H 2.168876 3.072224 4.347188 4.862247 4.359083 17 O 3.737034 3.737034 5.067747 6.112354 6.112354 18 O 3.189096 3.189096 4.268626 5.110962 5.110962 19 S 2.559083 2.559083 3.878022 4.842341 4.842341 6 7 8 9 10 6 C 0.000000 7 H 3.912002 0.000000 8 H 3.416708 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000206 4.313101 2.486827 0.000000 11 C 3.748484 2.822414 4.709980 5.364013 4.607712 12 H 4.347188 3.191881 5.198764 5.940439 5.178920 13 H 4.518599 2.675996 4.858836 5.894756 5.439550 14 C 2.561239 4.607712 5.364013 4.709980 2.822414 15 H 2.784246 5.439550 5.894756 4.858836 2.675996 16 H 3.082981 5.178920 5.940439 5.198764 3.191881 17 O 5.067747 5.477859 7.123093 7.123093 5.477859 18 O 4.268626 4.744988 6.043071 6.043071 4.744988 19 S 3.878022 4.397984 5.853596 5.853597 4.397984 11 12 13 14 15 11 C 0.000000 12 H 1.107423 0.000000 13 H 1.106768 1.747435 0.000000 14 C 2.652888 3.170359 3.622721 0.000000 15 H 3.622721 4.239579 4.485365 1.106768 0.000000 16 H 3.170359 3.326485 4.239579 1.107423 1.747435 17 O 2.661932 2.784362 3.246270 2.661932 3.246270 18 O 2.639472 3.561270 2.822080 2.639472 2.822080 19 S 1.784765 2.439234 2.442174 1.784765 2.442174 16 17 18 19 16 H 0.000000 17 O 2.784362 0.000000 18 O 3.561270 2.489179 0.000000 19 S 2.439234 1.444824 1.445149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925775 0.7034230 0.6267571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5305403632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.964482180340E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160448 0.000000253 0.000770644 2 6 -0.000160449 -0.000000304 0.000770644 3 6 -0.000308040 0.000034923 -0.000138243 4 6 -0.000476787 -0.000011656 -0.001164002 5 6 -0.000476787 0.000011714 -0.001164003 6 6 -0.000308038 -0.000034923 -0.000138245 7 1 -0.000025326 0.000002976 -0.000012844 8 1 -0.000040475 0.000003985 -0.000169915 9 1 -0.000040475 -0.000003976 -0.000169916 10 1 -0.000025326 -0.000002976 -0.000012845 11 6 -0.000168793 -0.000115329 0.001251320 12 1 -0.000027999 -0.000079765 0.000141099 13 1 -0.000023616 0.000043669 0.000160308 14 6 -0.000168795 0.000115250 0.001251325 15 1 -0.000023615 -0.000043679 0.000160306 16 1 -0.000028001 0.000079757 0.000141104 17 8 -0.000839451 0.000000046 -0.001829494 18 8 0.002586428 0.000000032 -0.000036551 19 16 0.000715990 0.000000003 0.000189307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586428 RMS 0.000582100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105668 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69874 # 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 -0.710595 0.711556 -0.306922 2 6 0 -0.710578 -0.711555 -0.306964 3 6 0 -1.898565 -1.411780 -0.127039 4 6 0 -3.089888 -0.697464 0.075970 5 6 0 -3.089905 0.697384 0.076011 6 6 0 -1.898600 1.411741 -0.126955 7 1 0 -1.905182 -2.500000 -0.123717 8 1 0 -4.018882 -1.241893 0.241934 9 1 0 -4.018913 1.241781 0.242007 10 1 0 -1.905243 2.499961 -0.123569 11 6 0 0.646480 -1.327385 -0.399072 12 1 0 0.879526 -1.672085 -1.425488 13 1 0 0.738544 -2.239412 0.221370 14 6 0 0.646447 1.327424 -0.398994 15 1 0 0.738489 2.239417 0.221502 16 1 0 0.879485 1.672190 -1.425390 17 8 0 2.943368 0.000054 -0.604931 18 8 0 1.766440 -0.000025 1.588562 19 16 0 1.708024 0.000017 0.144590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 H 3.431428 2.158517 1.088245 2.166227 3.415659 8 H 3.880976 3.395206 2.158876 1.089485 2.156693 9 H 3.395206 3.880976 3.416643 2.156693 1.089485 10 H 2.158517 3.431428 3.911748 3.415659 2.166227 11 C 2.451005 1.493096 2.560933 3.818758 4.276209 12 H 3.075942 2.168442 3.077584 4.354367 4.860583 13 H 3.329761 2.171045 2.785805 4.129847 4.827310 14 C 1.493096 2.451005 3.748905 4.276209 3.818758 15 H 2.171045 3.329761 4.517386 4.827310 4.129847 16 H 2.168442 3.075942 4.349040 4.860583 4.354367 17 O 3.734500 3.734500 5.066159 6.111492 6.111492 18 O 3.199205 3.199205 4.285860 5.134031 5.134031 19 S 2.561224 2.561224 3.882581 4.848829 4.848829 6 7 8 9 10 6 C 0.000000 7 H 3.911748 0.000000 8 H 3.416643 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999961 4.313066 2.486818 0.000000 11 C 3.748905 2.821671 4.709968 5.364465 4.608228 12 H 4.349040 3.183497 5.192279 5.938506 5.182267 13 H 4.517386 2.678858 4.860923 5.895127 5.437853 14 C 2.560933 4.608228 5.364465 4.709968 2.821671 15 H 2.785805 5.437853 5.895127 4.860923 2.678858 16 H 3.077584 5.182267 5.938506 5.192279 3.183497 17 O 5.066159 5.476337 7.122678 7.122678 5.476338 18 O 4.285860 4.760523 6.068410 6.068410 4.760523 19 S 3.882581 4.401968 5.860825 5.860825 4.401969 11 12 13 14 15 11 C 0.000000 12 H 1.107546 0.000000 13 H 1.106896 1.747535 0.000000 14 C 2.654809 3.178847 3.621554 0.000000 15 H 3.621554 4.246447 4.478829 1.106896 0.000000 16 H 3.178847 3.344275 4.246447 1.107546 1.747535 17 O 2.660858 2.780073 3.249496 2.660858 3.249496 18 O 2.639486 3.559059 2.817914 2.639486 2.817913 19 S 1.784500 2.438745 2.441480 1.784500 2.441480 16 17 18 19 16 H 0.000000 17 O 2.780073 0.000000 18 O 3.559059 2.489291 0.000000 19 S 2.438745 1.444942 1.445154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946521 0.7019943 0.6253698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4499189104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.967433304131E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154539 0.000000714 0.000739583 2 6 -0.000154539 -0.000000762 0.000739585 3 6 -0.000290425 0.000034143 -0.000136067 4 6 -0.000444057 -0.000011592 -0.001121532 5 6 -0.000444057 0.000011647 -0.001121528 6 6 -0.000290423 -0.000034142 -0.000136069 7 1 -0.000023843 0.000002914 -0.000012622 8 1 -0.000036790 0.000003950 -0.000163443 9 1 -0.000036790 -0.000003941 -0.000163442 10 1 -0.000023842 -0.000002914 -0.000012622 11 6 -0.000162077 -0.000110949 0.001215014 12 1 -0.000026717 -0.000077153 0.000138635 13 1 -0.000023002 0.000044001 0.000155272 14 6 -0.000162080 0.000110873 0.001215020 15 1 -0.000023001 -0.000044010 0.000155268 16 1 -0.000026719 0.000077143 0.000138639 17 8 -0.000842439 0.000000043 -0.001754446 18 8 0.002490437 0.000000032 -0.000059454 19 16 0.000674902 0.000000003 0.000184208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490437 RMS 0.000560941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006393865 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94304 # 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 -0.711833 0.711470 -0.300234 2 6 0 -0.711816 -0.711470 -0.300276 3 6 0 -1.901122 -1.411650 -0.128300 4 6 0 -3.093957 -0.697479 0.065803 5 6 0 -3.093974 0.697399 0.065844 6 6 0 -1.901157 1.411611 -0.128217 7 1 0 -1.907710 -2.499879 -0.125101 8 1 0 -4.024200 -1.241928 0.224536 9 1 0 -4.024231 1.241816 0.224609 10 1 0 -1.907772 2.499840 -0.124954 11 6 0 0.644932 -1.328340 -0.387990 12 1 0 0.876955 -1.681051 -1.412043 13 1 0 0.736114 -2.236026 0.239138 14 6 0 0.644899 1.328378 -0.387911 15 1 0 0.736059 2.236030 0.239270 16 1 0 0.876914 1.681156 -1.411944 17 8 0 2.937848 0.000054 -0.617066 18 8 0 1.783411 -0.000025 1.588468 19 16 0 1.710170 0.000017 0.145163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 H 3.431262 2.158531 1.088254 2.166166 3.415592 8 H 3.881098 3.395394 2.158879 1.089483 2.156732 9 H 3.395394 3.881098 3.416579 2.156732 1.089483 10 H 2.158531 3.431262 3.911497 3.415592 2.166166 11 C 2.451395 1.492979 2.560619 3.818796 4.276564 12 H 3.079696 2.168019 3.072180 4.349665 4.858956 13 H 3.327943 2.170654 2.787404 4.131176 4.827483 14 C 1.492979 2.451395 3.749317 4.276564 3.818796 15 H 2.170654 3.327943 4.516127 4.827483 4.131176 16 H 2.168019 3.079696 4.350940 4.858956 4.349665 17 O 3.731846 3.731846 5.064330 6.110282 6.110282 18 O 3.209309 3.209309 4.302995 5.156905 5.156905 19 S 2.563327 2.563327 3.887032 4.855145 4.855145 6 7 8 9 10 6 C 0.000000 7 H 3.911497 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999719 4.313031 2.486809 0.000000 11 C 3.749317 2.820921 4.709930 5.364890 4.608735 12 H 4.350940 3.175068 5.185802 5.936616 5.185668 13 H 4.516127 2.681808 4.863027 5.895462 5.436094 14 C 2.560619 4.608735 5.364891 4.709930 2.820921 15 H 2.787404 5.436094 5.895462 4.863027 2.681808 16 H 3.072180 5.185668 5.936616 5.185802 3.175068 17 O 5.064330 5.474590 7.121863 7.121863 5.474590 18 O 4.302995 4.775978 6.093520 6.093520 4.775978 19 S 3.887032 4.405857 5.867855 5.867855 4.405857 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.107022 1.747636 0.000000 14 C 2.656718 3.187376 3.620289 0.000000 15 H 3.620289 4.253259 4.472056 1.107022 0.000000 16 H 3.187376 3.362208 4.253259 1.107667 1.747636 17 O 2.659807 2.775858 3.252811 2.659807 3.252811 18 O 2.639496 3.556765 2.813756 2.639496 2.813756 19 S 1.784241 2.438264 2.440800 1.784241 2.440800 16 17 18 19 16 H 0.000000 17 O 2.775858 0.000000 18 O 3.556765 2.489398 0.000000 19 S 2.438264 1.445057 1.445161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966450 0.7006049 0.6240211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713942594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.970278340478E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148667 0.000001181 0.000709328 2 6 -0.000148668 -0.000001227 0.000709327 3 6 -0.000273395 0.000033372 -0.000133695 4 6 -0.000412785 -0.000011516 -0.001079836 5 6 -0.000412785 0.000011570 -0.001079839 6 6 -0.000273394 -0.000033371 -0.000133696 7 1 -0.000022411 0.000002852 -0.000012379 8 1 -0.000033285 0.000003916 -0.000157108 9 1 -0.000033286 -0.000003908 -0.000157109 10 1 -0.000022411 -0.000002852 -0.000012379 11 6 -0.000155457 -0.000106565 0.001178779 12 1 -0.000025489 -0.000074505 0.000136131 13 1 -0.000022379 0.000044291 0.000150202 14 6 -0.000155459 0.000106490 0.001178783 15 1 -0.000022379 -0.000044301 0.000150200 16 1 -0.000025491 0.000074497 0.000136135 17 8 -0.000843602 0.000000040 -0.001680794 18 8 0.002395848 0.000000032 -0.000081024 19 16 0.000635495 0.000000002 0.000178974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395848 RMS 0.000540190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701601 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18735 # 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 -0.713064 0.711385 -0.293577 2 6 0 -0.713047 -0.711385 -0.293619 3 6 0 -1.903617 -1.411522 -0.129585 4 6 0 -3.097888 -0.697494 0.055645 5 6 0 -3.097905 0.697415 0.055686 6 6 0 -1.903652 1.411483 -0.129501 7 1 0 -1.910174 -2.499760 -0.126510 8 1 0 -4.029317 -1.241961 0.207179 9 1 0 -4.029348 1.241850 0.207252 10 1 0 -1.910235 2.499721 -0.126363 11 6 0 0.643387 -1.329287 -0.376834 12 1 0 0.874432 -1.690086 -1.398417 13 1 0 0.733665 -2.232520 0.257040 14 6 0 0.643354 1.329325 -0.376755 15 1 0 0.733610 2.232523 0.257172 16 1 0 0.874390 1.690190 -1.398318 17 8 0 2.932120 0.000054 -0.629144 18 8 0 1.800356 -0.000025 1.588225 19 16 0 1.712257 0.000017 0.145740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 H 3.431098 2.158547 1.088262 2.166104 3.415527 8 H 3.881218 3.395579 2.158880 1.089480 2.156770 9 H 3.395580 3.881218 3.416514 2.156770 1.089480 10 H 2.158547 3.431098 3.911249 3.415527 2.166104 11 C 2.451782 1.492863 2.560298 3.818814 4.276899 12 H 3.083484 2.167608 3.066772 4.344981 4.857369 13 H 3.326076 2.170266 2.789045 4.132513 4.827628 14 C 1.492863 2.451782 3.749720 4.276899 3.818814 15 H 2.170266 3.326076 4.514821 4.827628 4.132513 16 H 2.167608 3.083484 4.352887 4.857369 4.344981 17 O 3.729070 3.729070 5.062258 6.108724 6.108724 18 O 3.219404 3.219404 4.320024 5.179581 5.179581 19 S 2.565391 2.565391 3.891374 4.861289 4.861289 6 7 8 9 10 6 C 0.000000 7 H 3.911249 0.000000 8 H 3.416514 2.486801 0.000000 9 H 2.158880 4.312997 2.483811 0.000000 10 H 1.088262 4.999480 4.312997 2.486801 0.000000 11 C 3.749720 2.820167 4.709869 5.365292 4.609232 12 H 4.352887 3.166599 5.179335 5.934768 5.189120 13 H 4.514821 2.684848 4.865151 5.895763 5.434272 14 C 2.560298 4.609232 5.365292 4.709869 2.820167 15 H 2.789045 5.434272 5.895763 4.865151 2.684848 16 H 3.066772 5.189120 5.934768 5.179335 3.166599 17 O 5.062258 5.472615 7.120649 7.120649 5.472615 18 O 4.320024 4.791349 6.118397 6.118397 4.791349 19 S 3.891374 4.409650 5.874688 5.874688 4.409650 11 12 13 14 15 11 C 0.000000 12 H 1.107786 0.000000 13 H 1.107148 1.747739 0.000000 14 C 2.658613 3.195940 3.618922 0.000000 15 H 3.618922 4.260008 4.465043 1.107148 0.000000 16 H 3.195940 3.380275 4.260008 1.107786 1.747739 17 O 2.658779 2.771721 3.256212 2.658779 3.256212 18 O 2.639502 3.554388 2.809612 2.639502 2.809612 19 S 1.783989 2.437790 2.440134 1.783989 2.440134 16 17 18 19 16 H 0.000000 17 O 2.771721 0.000000 18 O 3.554388 2.489501 0.000000 19 S 2.437790 1.445168 1.445172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985579 0.6992548 0.6227109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949701631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.973019228246E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142856 0.000001671 0.000679853 2 6 -0.000142855 -0.000001715 0.000679856 3 6 -0.000256923 0.000032609 -0.000131151 4 6 -0.000382948 -0.000011405 -0.001038926 5 6 -0.000382947 0.000011457 -0.001038918 6 6 -0.000256923 -0.000032608 -0.000131154 7 1 -0.000021028 0.000002793 -0.000012118 8 1 -0.000029962 0.000003881 -0.000150911 9 1 -0.000029961 -0.000003873 -0.000150909 10 1 -0.000021028 -0.000002792 -0.000012117 11 6 -0.000148939 -0.000102188 0.001142641 12 1 -0.000024317 -0.000071827 0.000133590 13 1 -0.000021751 0.000044539 0.000145107 14 6 -0.000148942 0.000102117 0.001142648 15 1 -0.000021750 -0.000044548 0.000145103 16 1 -0.000024319 0.000071817 0.000133594 17 8 -0.000843023 0.000000038 -0.001608557 18 8 0.002302708 0.000000031 -0.000101255 19 16 0.000597764 0.000000002 0.000173627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302708 RMS 0.000519846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030020 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43165 # 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 -0.714288 0.711300 -0.286951 2 6 0 -0.714270 -0.711301 -0.286993 3 6 0 -1.906048 -1.411396 -0.130892 4 6 0 -3.101681 -0.697510 0.045498 5 6 0 -3.101698 0.697431 0.045539 6 6 0 -1.906083 1.411357 -0.130809 7 1 0 -1.912572 -2.499643 -0.127941 8 1 0 -4.034236 -1.241993 0.189864 9 1 0 -4.034266 1.241883 0.189937 10 1 0 -1.912633 2.499603 -0.127794 11 6 0 0.641847 -1.330227 -0.365606 12 1 0 0.871955 -1.699183 -1.384611 13 1 0 0.731199 -2.228892 0.275073 14 6 0 0.641814 1.330264 -0.365527 15 1 0 0.731144 2.228894 0.275204 16 1 0 0.871913 1.699286 -1.384511 17 8 0 2.926182 0.000055 -0.641161 18 8 0 1.817270 -0.000025 1.587833 19 16 0 1.714285 0.000017 0.146320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 H 3.430936 2.158562 1.088271 2.166043 3.415464 8 H 3.881335 3.395762 2.158880 1.089478 2.156808 9 H 3.395762 3.881335 3.416450 2.156808 1.089478 10 H 2.158562 3.430936 3.911006 3.415464 2.166043 11 C 2.452167 1.492750 2.559970 3.818813 4.277215 12 H 3.087305 2.167207 3.061362 4.340316 4.855822 13 H 3.324159 2.169880 2.790731 4.133861 4.827748 14 C 1.492750 2.452167 3.750114 4.277215 3.818813 15 H 2.169880 3.324159 4.513469 4.827748 4.133861 16 H 2.167207 3.087305 4.354879 4.855822 4.340316 17 O 3.726172 3.726172 5.059943 6.106819 6.106819 18 O 3.229486 3.229486 4.336944 5.202053 5.202053 19 S 2.567414 2.567414 3.895606 4.867262 4.867262 6 7 8 9 10 6 C 0.000000 7 H 3.911006 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088271 4.999246 4.312963 2.486793 0.000000 11 C 3.750114 2.819410 4.709785 5.365670 4.609720 12 H 4.354879 3.158092 5.172881 5.932966 5.192623 13 H 4.513469 2.687983 4.867299 5.896031 5.432386 14 C 2.559970 4.609720 5.365670 4.709785 2.819410 15 H 2.790731 5.432386 5.896031 4.867299 2.687983 16 H 3.061362 5.192623 5.932966 5.172881 3.158092 17 O 5.059943 5.470414 7.119038 7.119038 5.470414 18 O 4.336944 4.806630 6.143038 6.143038 4.806630 19 S 3.895606 4.413345 5.881325 5.881325 4.413345 11 12 13 14 15 11 C 0.000000 12 H 1.107903 0.000000 13 H 1.107272 1.747842 0.000000 14 C 2.660491 3.204536 3.617451 0.000000 15 H 3.617451 4.266685 4.457785 1.107272 0.000000 16 H 3.204536 3.398470 4.266685 1.107903 1.747842 17 O 2.657775 2.767666 3.259699 2.657775 3.259699 18 O 2.639504 3.551926 2.805484 2.639504 2.805483 19 S 1.783744 2.437325 2.439481 1.783744 2.439481 16 17 18 19 16 H 0.000000 17 O 2.767666 0.000000 18 O 3.551926 2.489599 0.000000 19 S 2.437325 1.445276 1.445186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003925 0.6979438 0.6214389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2206489399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.975657898446E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137088 0.000002142 0.000651156 2 6 -0.000137089 -0.000002185 0.000651153 3 6 -0.000241068 0.000031863 -0.000128448 4 6 -0.000354475 -0.000011314 -0.000998780 5 6 -0.000354476 0.000011364 -0.000998785 6 6 -0.000241067 -0.000031862 -0.000128448 7 1 -0.000019699 0.000002733 -0.000011842 8 1 -0.000026801 0.000003849 -0.000144848 9 1 -0.000026801 -0.000003841 -0.000144849 10 1 -0.000019699 -0.000002733 -0.000011843 11 6 -0.000142524 -0.000097825 0.001106625 12 1 -0.000023194 -0.000069119 0.000131012 13 1 -0.000021117 0.000044743 0.000139991 14 6 -0.000142526 0.000097755 0.001106629 15 1 -0.000021116 -0.000044752 0.000139989 16 1 -0.000023196 0.000069112 0.000131016 17 8 -0.000840731 0.000000036 -0.001537776 18 8 0.002211066 0.000000030 -0.000120159 19 16 0.000561601 0.000000002 0.000168209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211066 RMS 0.000499906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381451 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67595 # 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 -0.715502 0.711217 -0.280356 2 6 0 -0.715485 -0.711218 -0.280398 3 6 0 -1.908416 -1.411272 -0.132222 4 6 0 -3.105336 -0.697526 0.035361 5 6 0 -3.105353 0.697448 0.035402 6 6 0 -1.908450 1.411233 -0.132139 7 1 0 -1.914904 -2.499527 -0.129395 8 1 0 -4.038956 -1.242025 0.172590 9 1 0 -4.038987 1.241915 0.172663 10 1 0 -1.914965 2.499488 -0.129247 11 6 0 0.640311 -1.331158 -0.354307 12 1 0 0.869525 -1.708341 -1.370624 13 1 0 0.728717 -2.225139 0.293231 14 6 0 0.640278 1.331194 -0.354229 15 1 0 0.728662 2.225139 0.293362 16 1 0 0.869483 1.708443 -1.370523 17 8 0 2.920037 0.000055 -0.653116 18 8 0 1.834150 -0.000024 1.587289 19 16 0 1.716255 0.000017 0.146902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 H 3.430777 2.158578 1.088279 2.165983 3.415403 8 H 3.881451 3.395941 2.158879 1.089476 2.156847 9 H 3.395941 3.881451 3.416385 2.156847 1.089476 10 H 2.158578 3.430777 3.910766 3.415403 2.165983 11 C 2.452548 1.492638 2.559638 3.818796 4.277512 12 H 3.091157 2.166818 3.055952 4.335673 4.854315 13 H 3.322191 2.169499 2.792464 4.135222 4.827844 14 C 1.492638 2.452548 3.750499 4.277512 3.818796 15 H 2.169499 3.322191 4.512071 4.827844 4.135222 16 H 2.166818 3.091157 4.356917 4.854316 4.335673 17 O 3.723150 3.723150 5.057384 6.104567 6.104567 18 O 3.239551 3.239551 4.353749 5.224319 5.224319 19 S 2.569396 2.569396 3.899728 4.873063 4.873063 6 7 8 9 10 6 C 0.000000 7 H 3.910766 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999015 4.312929 2.486786 0.000000 11 C 3.750499 2.818652 4.709682 5.366025 4.610199 12 H 4.356917 3.149551 5.166444 5.931208 5.196174 13 H 4.512071 2.691214 4.869474 5.896270 5.430436 14 C 2.559638 4.610199 5.366025 4.709682 2.818652 15 H 2.792464 5.430436 5.896270 4.869474 2.691214 16 H 3.055952 5.196174 5.931208 5.166444 3.149551 17 O 5.057384 5.467984 7.117032 7.117032 5.467984 18 O 4.353749 4.821817 6.167440 6.167440 4.821817 19 S 3.899728 4.416942 5.887765 5.887765 4.416942 11 12 13 14 15 11 C 0.000000 12 H 1.108018 0.000000 13 H 1.107395 1.747947 0.000000 14 C 2.662352 3.213158 3.615872 0.000000 15 H 3.615872 4.273284 4.450278 1.107395 0.000000 16 H 3.213158 3.416783 4.273284 1.108018 1.747947 17 O 2.656796 2.763699 3.263272 2.656796 3.263272 18 O 2.639501 3.549379 2.801375 2.639501 2.801375 19 S 1.783505 2.436867 2.438844 1.783505 2.438844 16 17 18 19 16 H 0.000000 17 O 2.763699 0.000000 18 O 3.549379 2.489692 0.000000 19 S 2.436867 1.445379 1.445203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021505 0.6966717 0.6202050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1484335302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.978196271964E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131392 0.000002613 0.000623208 2 6 -0.000131391 -0.000002653 0.000623211 3 6 -0.000225792 0.000031132 -0.000125600 4 6 -0.000327352 -0.000011218 -0.000959420 5 6 -0.000327352 0.000011266 -0.000959413 6 6 -0.000225791 -0.000031130 -0.000125603 7 1 -0.000018420 0.000002675 -0.000011556 8 1 -0.000023804 0.000003816 -0.000138921 9 1 -0.000023804 -0.000003809 -0.000138920 10 1 -0.000018420 -0.000002674 -0.000011555 11 6 -0.000136218 -0.000093486 0.001070753 12 1 -0.000022120 -0.000066390 0.000128399 13 1 -0.000020479 0.000044902 0.000134862 14 6 -0.000136220 0.000093421 0.001070760 15 1 -0.000020478 -0.000044910 0.000134857 16 1 -0.000022122 0.000066380 0.000128403 17 8 -0.000836802 0.000000033 -0.001468462 18 8 0.002120957 0.000000030 -0.000137739 19 16 0.000527001 0.000000002 0.000162736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120957 RMS 0.000480367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757173 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92026 # 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 -0.716707 0.711134 -0.273791 2 6 0 -0.716690 -0.711136 -0.273833 3 6 0 -1.910718 -1.411150 -0.133573 4 6 0 -3.108854 -0.697542 0.025235 5 6 0 -3.108871 0.697465 0.025276 6 6 0 -1.910752 1.411111 -0.133490 7 1 0 -1.917169 -2.499414 -0.130869 8 1 0 -4.043480 -1.242055 0.155358 9 1 0 -4.043511 1.241947 0.155431 10 1 0 -1.917231 2.499375 -0.130721 11 6 0 0.638780 -1.332078 -0.342940 12 1 0 0.867140 -1.717553 -1.356456 13 1 0 0.726219 -2.221259 0.311509 14 6 0 0.638747 1.332113 -0.342861 15 1 0 0.726165 2.221259 0.311640 16 1 0 0.867097 1.717655 -1.356355 17 8 0 2.913684 0.000055 -0.665006 18 8 0 1.850993 -0.000024 1.586593 19 16 0 1.718165 0.000017 0.147487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822261 2.430444 1.403562 7 H 3.430620 2.158594 1.088287 2.165923 3.415343 8 H 3.881564 3.396118 2.158877 1.089474 2.156885 9 H 3.396118 3.881564 3.416321 2.156885 1.089474 10 H 2.158594 3.430620 3.910531 3.415343 2.165923 11 C 2.452925 1.492529 2.559301 3.818762 4.277793 12 H 3.095037 2.166440 3.050544 4.331052 4.852850 13 H 3.320172 2.169121 2.794246 4.136599 4.827918 14 C 1.492529 2.452925 3.750875 4.277793 3.818762 15 H 2.169121 3.320172 4.510627 4.827918 4.136599 16 H 2.166440 3.095037 4.358999 4.852850 4.331052 17 O 3.720003 3.720003 5.054580 6.101970 6.101970 18 O 3.249594 3.249594 4.370437 5.246375 5.246375 19 S 2.571335 2.571335 3.903738 4.878693 4.878693 6 7 8 9 10 6 C 0.000000 7 H 3.910531 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998788 4.312896 2.486780 0.000000 11 C 3.750875 2.817893 4.709561 5.366360 4.610667 12 H 4.358999 3.140979 5.160026 5.929497 5.199772 13 H 4.510627 2.694545 4.871679 5.896480 5.428423 14 C 2.559301 4.610667 5.366360 4.709561 2.817894 15 H 2.794246 5.428423 5.896480 4.871679 2.694545 16 H 3.050544 5.199771 5.929497 5.160026 3.140979 17 O 5.054580 5.465327 7.114631 7.114631 5.465327 18 O 4.370437 4.836907 6.191599 6.191599 4.836907 19 S 3.903738 4.420440 5.894010 5.894010 4.420440 11 12 13 14 15 11 C 0.000000 12 H 1.108131 0.000000 13 H 1.107516 1.748052 0.000000 14 C 2.664191 3.221801 3.614182 0.000000 15 H 3.614182 4.279796 4.442518 1.107516 0.000000 16 H 3.221801 3.435208 4.279796 1.108131 1.748052 17 O 2.655842 2.759824 3.266929 2.655842 3.266929 18 O 2.639493 3.546746 2.797291 2.639493 2.797291 19 S 1.783274 2.436418 2.438222 1.783274 2.438222 16 17 18 19 16 H 0.000000 17 O 2.759824 0.000000 18 O 3.546746 2.489781 0.000000 19 S 2.436418 1.445480 1.445223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038338 0.6954385 0.6190090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0783261540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.980636256576E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125772 0.000003086 0.000596008 2 6 -0.000125772 -0.000003125 0.000596006 3 6 -0.000211092 0.000030414 -0.000122625 4 6 -0.000301540 -0.000011111 -0.000920819 5 6 -0.000301541 0.000011158 -0.000920824 6 6 -0.000211091 -0.000030412 -0.000122626 7 1 -0.000017192 0.000002617 -0.000011255 8 1 -0.000020966 0.000003785 -0.000133123 9 1 -0.000020966 -0.000003778 -0.000133125 10 1 -0.000017192 -0.000002617 -0.000011256 11 6 -0.000130024 -0.000089181 0.001035051 12 1 -0.000021095 -0.000063638 0.000125752 13 1 -0.000019837 0.000045014 0.000129719 14 6 -0.000130026 0.000089116 0.001035054 15 1 -0.000019837 -0.000045023 0.000129718 16 1 -0.000021097 0.000063632 0.000125757 17 8 -0.000831303 0.000000032 -0.001400629 18 8 0.002032411 0.000000030 -0.000154007 19 16 0.000493933 0.000000001 0.000157224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032411 RMS 0.000461228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159170 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16456 # 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 -0.717902 0.711053 -0.267256 2 6 0 -0.717884 -0.711054 -0.267298 3 6 0 -1.912954 -1.411030 -0.134945 4 6 0 -3.112234 -0.697559 0.015120 5 6 0 -3.112252 0.697482 0.015161 6 6 0 -1.912989 1.410991 -0.134862 7 1 0 -1.919367 -2.499303 -0.132363 8 1 0 -4.047809 -1.242084 0.138168 9 1 0 -4.047839 1.241977 0.138242 10 1 0 -1.919429 2.499263 -0.132215 11 6 0 0.637254 -1.332986 -0.331504 12 1 0 0.864799 -1.726817 -1.342108 13 1 0 0.723708 -2.217251 0.329904 14 6 0 0.637221 1.333021 -0.331425 15 1 0 0.723653 2.217249 0.330035 16 1 0 0.864757 1.726918 -1.342006 17 8 0 2.907125 0.000056 -0.676828 18 8 0 1.867796 -0.000024 1.585743 19 16 0 1.720016 0.000017 0.148073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 H 3.430466 2.158611 1.088294 2.165863 3.415284 8 H 3.881674 3.396291 2.158874 1.089472 2.156923 9 H 3.396291 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910300 3.415284 2.165863 11 C 2.453297 1.492421 2.558962 3.818714 4.278056 12 H 3.098945 2.166074 3.045140 4.326458 4.851427 13 H 3.318102 2.168747 2.796080 4.137995 4.827972 14 C 1.492421 2.453297 3.751242 4.278056 3.818714 15 H 2.168747 3.318102 4.509137 4.827972 4.137995 16 H 2.166074 3.098945 4.361123 4.851427 4.326458 17 O 3.716731 3.716731 5.051531 6.099029 6.099029 18 O 3.259612 3.259612 4.387001 5.268218 5.268218 19 S 2.573230 2.573230 3.907637 4.884151 4.884151 6 7 8 9 10 6 C 0.000000 7 H 3.910300 0.000000 8 H 3.416257 2.486775 0.000000 9 H 2.158874 4.312864 2.484062 0.000000 10 H 1.088294 4.998566 4.312864 2.486775 0.000000 11 C 3.751242 2.817137 4.709423 5.366674 4.611125 12 H 4.361123 3.132380 5.153630 5.927832 5.203415 13 H 4.509137 2.697979 4.873918 5.896664 5.426346 14 C 2.558962 4.611125 5.366674 4.709423 2.817137 15 H 2.796080 5.426346 5.896664 4.873918 2.697979 16 H 3.045140 5.203415 5.927832 5.153630 3.132380 17 O 5.051531 5.462441 7.111838 7.111838 5.462441 18 O 4.387001 4.851895 6.215510 6.215511 4.851896 19 S 3.907637 4.423839 5.900061 5.900061 4.423839 11 12 13 14 15 11 C 0.000000 12 H 1.108242 0.000000 13 H 1.107637 1.748158 0.000000 14 C 2.666007 3.230462 3.612377 0.000000 15 H 3.612377 4.286215 4.434500 1.107637 0.000000 16 H 3.230462 3.453735 4.286215 1.108242 1.748158 17 O 2.654913 2.756045 3.270668 2.654913 3.270668 18 O 2.639481 3.544027 2.793236 2.639481 2.793236 19 S 1.783049 2.435978 2.437615 1.783049 2.437615 16 17 18 19 16 H 0.000000 17 O 2.756045 0.000000 18 O 3.544027 2.489866 0.000000 19 S 2.435978 1.445576 1.445245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054438 0.6942440 0.6178507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0103287551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.982979744369E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120237 0.000003555 0.000569535 2 6 -0.000120236 -0.000003590 0.000569536 3 6 -0.000196967 0.000029711 -0.000119530 4 6 -0.000277005 -0.000011004 -0.000882997 5 6 -0.000277004 0.000011049 -0.000882992 6 6 -0.000196966 -0.000029709 -0.000119533 7 1 -0.000016014 0.000002561 -0.000010947 8 1 -0.000018282 0.000003754 -0.000127459 9 1 -0.000018282 -0.000003747 -0.000127458 10 1 -0.000016014 -0.000002561 -0.000010946 11 6 -0.000123946 -0.000084917 0.000999532 12 1 -0.000020116 -0.000060874 0.000123074 13 1 -0.000019194 0.000045079 0.000124575 14 6 -0.000123949 0.000084855 0.000999539 15 1 -0.000019192 -0.000045086 0.000124570 16 1 -0.000020118 0.000060863 0.000123077 17 8 -0.000824288 0.000000029 -0.001334287 18 8 0.001945455 0.000000028 -0.000168974 19 16 0.000462355 0.000000002 0.000151687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945455 RMS 0.000442484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008586739 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40887 # 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 -0.719085 0.710972 -0.260750 2 6 0 -0.719068 -0.710975 -0.260792 3 6 0 -1.915124 -1.410913 -0.136337 4 6 0 -3.115478 -0.697576 0.005017 5 6 0 -3.115495 0.697499 0.005058 6 6 0 -1.915158 1.410874 -0.136254 7 1 0 -1.921497 -2.499194 -0.133876 8 1 0 -4.051943 -1.242113 0.121021 9 1 0 -4.051973 1.242007 0.121094 10 1 0 -1.921558 2.499155 -0.133729 11 6 0 0.635734 -1.333882 -0.320002 12 1 0 0.862504 -1.736128 -1.327580 13 1 0 0.721182 -2.213112 0.348409 14 6 0 0.635701 1.333916 -0.319923 15 1 0 0.721128 2.213109 0.348540 16 1 0 0.862461 1.736228 -1.327478 17 8 0 2.900360 0.000056 -0.688580 18 8 0 1.884556 -0.000024 1.584738 19 16 0 1.721808 0.000017 0.148660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403454 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403454 7 H 3.430315 2.158627 1.088302 2.165805 3.415228 8 H 3.881782 3.396461 2.158871 1.089469 2.156960 9 H 3.396461 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430315 3.910074 3.415228 2.165805 11 C 2.453665 1.492316 2.558621 3.818653 4.278305 12 H 3.102878 2.165721 3.039743 4.321892 4.850046 13 H 3.315979 2.168378 2.797966 4.139412 4.828006 14 C 1.492316 2.453665 3.751600 4.278305 3.818653 15 H 2.168378 3.315979 4.507601 4.828006 4.139412 16 H 2.165720 3.102878 4.363289 4.850046 4.321892 17 O 3.713331 3.713331 5.048237 6.095743 6.095743 18 O 3.269601 3.269601 4.403439 5.289843 5.289843 19 S 2.575079 2.575079 3.911422 4.889438 4.889438 6 7 8 9 10 6 C 0.000000 7 H 3.910074 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998348 4.312832 2.486770 0.000000 11 C 3.751600 2.816385 4.709271 5.366970 4.611573 12 H 4.363289 3.123757 5.147260 5.926215 5.207101 13 H 4.507601 2.701518 4.876194 5.896824 5.424204 14 C 2.558621 4.611573 5.366970 4.709271 2.816385 15 H 2.797966 5.424204 5.896824 4.876194 2.701518 16 H 3.039743 5.207101 5.926215 5.147260 3.123757 17 O 5.048237 5.459327 7.108654 7.108654 5.459327 18 O 4.403439 4.866778 6.239172 6.239172 4.866778 19 S 3.911422 4.427138 5.905916 5.905916 4.427138 11 12 13 14 15 11 C 0.000000 12 H 1.108351 0.000000 13 H 1.107755 1.748264 0.000000 14 C 2.667798 3.239134 3.610455 0.000000 15 H 3.610455 4.292533 4.426221 1.107755 0.000000 16 H 3.239133 3.472356 4.292533 1.108351 1.748264 17 O 2.654011 2.752366 3.274489 2.654011 3.274488 18 O 2.639464 3.541221 2.789212 2.639464 2.789212 19 S 1.782831 2.435547 2.437025 1.782831 2.437025 16 17 18 19 16 H 0.000000 17 O 2.752366 0.000000 18 O 3.541221 2.489947 0.000000 19 S 2.435547 1.445669 1.445270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069825 0.6930882 0.6167300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9444454845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.985228608906E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114792 0.000004008 0.000543788 2 6 -0.000114793 -0.000004045 0.000543788 3 6 -0.000183406 0.000029024 -0.000116335 4 6 -0.000253710 -0.000010886 -0.000845935 5 6 -0.000253711 0.000010930 -0.000845938 6 6 -0.000183405 -0.000029022 -0.000116336 7 1 -0.000014889 0.000002504 -0.000010626 8 1 -0.000015748 0.000003723 -0.000121921 9 1 -0.000015748 -0.000003716 -0.000121922 10 1 -0.000014889 -0.000002504 -0.000010628 11 6 -0.000118010 -0.000080747 0.000964220 12 1 -0.000019182 -0.000058081 0.000120336 13 1 -0.000018545 0.000045092 0.000119439 14 6 -0.000118012 0.000080687 0.000964224 15 1 -0.000018545 -0.000045100 0.000119439 16 1 -0.000019183 0.000058076 0.000120340 17 8 -0.000815797 0.000000028 -0.001269463 18 8 0.001860126 0.000000029 -0.000182596 19 16 0.000432237 0.000000000 0.000146126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860126 RMS 0.000424133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039211 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65317 # 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 -0.720257 0.710893 -0.254274 2 6 0 -0.720239 -0.710896 -0.254315 3 6 0 -1.917226 -1.410799 -0.137749 4 6 0 -3.118585 -0.697593 -0.005074 5 6 0 -3.118602 0.697517 -0.005033 6 6 0 -1.917261 1.410760 -0.137666 7 1 0 -1.923558 -2.499087 -0.135407 8 1 0 -4.055884 -1.242141 0.103915 9 1 0 -4.055914 1.242035 0.103989 10 1 0 -1.923619 2.499048 -0.135260 11 6 0 0.634219 -1.334764 -0.308436 12 1 0 0.860251 -1.745481 -1.312874 13 1 0 0.718645 -2.208841 0.367020 14 6 0 0.634186 1.334797 -0.308357 15 1 0 0.718591 2.208837 0.367151 16 1 0 0.860209 1.745580 -1.312771 17 8 0 2.893390 0.000056 -0.700260 18 8 0 1.901269 -0.000023 1.583577 19 16 0 1.723541 0.000017 0.149248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792474 2.411299 1.403399 0.000000 5 C 2.411299 2.792474 2.430209 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430209 1.403399 7 H 3.430166 2.158644 1.088309 2.165747 3.415173 8 H 3.881887 3.396627 2.158866 1.089467 2.156997 9 H 3.396627 3.881887 3.416131 2.156997 1.089467 10 H 2.158644 3.430166 3.909853 3.415173 2.165747 11 C 2.454028 1.492212 2.558279 3.818580 4.278538 12 H 3.106834 2.165378 3.034355 4.317355 4.848708 13 H 3.313803 2.168014 2.799907 4.140853 4.828023 14 C 1.492212 2.454028 3.751948 4.278538 3.818580 15 H 2.168014 3.313803 4.506020 4.828023 4.140853 16 H 2.165378 3.106834 4.365495 4.848708 4.317355 17 O 3.709803 3.709803 5.044697 6.092114 6.092114 18 O 3.279557 3.279557 4.419746 5.311247 5.311247 19 S 2.576882 2.576882 3.915093 4.894554 4.894554 6 7 8 9 10 6 C 0.000000 7 H 3.909853 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998136 4.312801 2.486766 0.000000 11 C 3.751948 2.815637 4.709106 5.367247 4.612011 12 H 4.365495 3.115115 5.140917 5.924647 5.210829 13 H 4.506020 2.705164 4.878510 5.896961 5.421998 14 C 2.558279 4.612011 5.367247 4.709106 2.815637 15 H 2.799907 5.421998 5.896961 4.878510 2.705164 16 H 3.034355 5.210829 5.924647 5.140917 3.115115 17 O 5.044697 5.455985 7.105080 7.105080 5.455985 18 O 4.419746 4.881550 6.262581 6.262581 4.881550 19 S 3.915093 4.430336 5.911578 5.911578 4.430336 11 12 13 14 15 11 C 0.000000 12 H 1.108456 0.000000 13 H 1.107872 1.748370 0.000000 14 C 2.669561 3.247811 3.608412 0.000000 15 H 3.608412 4.298742 4.417677 1.107872 0.000000 16 H 3.247811 3.491061 4.298742 1.108456 1.748370 17 O 2.653135 2.748791 3.278388 2.653135 3.278388 18 O 2.639443 3.538329 2.785226 2.639443 2.785226 19 S 1.782620 2.435125 2.436451 1.782620 2.436451 16 17 18 19 16 H 0.000000 17 O 2.748791 0.000000 18 O 3.538329 2.490024 0.000000 19 S 2.435125 1.445757 1.445298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084514 0.6919708 0.6156466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806727176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.987384701468E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109455 0.000004482 0.000518739 2 6 -0.000109455 -0.000004514 0.000518738 3 6 -0.000170408 0.000028356 -0.000113035 4 6 -0.000231626 -0.000010765 -0.000809635 5 6 -0.000231626 0.000010807 -0.000809631 6 6 -0.000170407 -0.000028353 -0.000113038 7 1 -0.000013810 0.000002452 -0.000010303 8 1 -0.000013357 0.000003692 -0.000116514 9 1 -0.000013356 -0.000003686 -0.000116513 10 1 -0.000013810 -0.000002451 -0.000010301 11 6 -0.000112161 -0.000076586 0.000929128 12 1 -0.000018291 -0.000055297 0.000117593 13 1 -0.000017899 0.000045056 0.000114300 14 6 -0.000112163 0.000076528 0.000929132 15 1 -0.000017897 -0.000045063 0.000114295 16 1 -0.000018293 0.000055288 0.000117596 17 8 -0.000805924 0.000000025 -0.001206127 18 8 0.001776408 0.000000027 -0.000195016 19 16 0.000403530 0.000000002 0.000140590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776408 RMS 0.000406166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009532661 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89748 # 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 -0.721416 0.710816 -0.247825 2 6 0 -0.721398 -0.710819 -0.247867 3 6 0 -1.919261 -1.410687 -0.139179 4 6 0 -3.121556 -0.697610 -0.015152 5 6 0 -3.121573 0.697535 -0.015111 6 6 0 -1.919295 1.410648 -0.139096 7 1 0 -1.925550 -2.498983 -0.136956 8 1 0 -4.059633 -1.242167 0.086852 9 1 0 -4.059663 1.242063 0.086925 10 1 0 -1.925611 2.498944 -0.136809 11 6 0 0.632711 -1.335631 -0.296806 12 1 0 0.858042 -1.754872 -1.297989 13 1 0 0.716096 -2.204436 0.385732 14 6 0 0.632678 1.335664 -0.296727 15 1 0 0.716042 2.204431 0.385862 16 1 0 0.857999 1.754970 -1.297885 17 8 0 2.886216 0.000056 -0.711865 18 8 0 1.917932 -0.000023 1.582260 19 16 0 1.725214 0.000017 0.149838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 H 3.430021 2.158660 1.088317 2.165690 3.415120 8 H 3.881990 3.396789 2.158861 1.089466 2.157034 9 H 3.396789 3.881990 3.416069 2.157034 1.089466 10 H 2.158660 3.430021 3.909637 3.415120 2.165690 11 C 2.454384 1.492112 2.557937 3.818497 4.278757 12 H 3.110812 2.165048 3.028979 4.312850 4.847413 13 H 3.311575 2.167655 2.801906 4.142319 4.828024 14 C 1.492112 2.454384 3.752287 4.278757 3.818497 15 H 2.167655 3.311575 4.504394 4.828024 4.142319 16 H 2.165048 3.110811 4.367740 4.847413 4.312850 17 O 3.706146 3.706146 5.040910 6.088142 6.088142 18 O 3.289476 3.289476 4.435918 5.332428 5.332428 19 S 2.578637 2.578637 3.918650 4.899499 4.899499 6 7 8 9 10 6 C 0.000000 7 H 3.909637 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997928 4.312770 2.486762 0.000000 11 C 3.752287 2.814896 4.708930 5.367507 4.612437 12 H 4.367740 3.106458 5.134605 5.923127 5.214597 13 H 4.504394 2.708922 4.880869 5.897077 5.419728 14 C 2.557937 4.612437 5.367507 4.708930 2.814896 15 H 2.801906 5.419728 5.897077 4.880869 2.708922 16 H 3.028979 5.214597 5.923127 5.134605 3.106458 17 O 5.040910 5.452414 7.101119 7.101119 5.452414 18 O 4.435918 4.896208 6.285733 6.285733 4.896208 19 S 3.918650 4.433434 5.917047 5.917047 4.433434 11 12 13 14 15 11 C 0.000000 12 H 1.108560 0.000000 13 H 1.107986 1.748477 0.000000 14 C 2.671294 3.256490 3.606246 0.000000 15 H 3.606246 4.304834 4.408867 1.107986 0.000000 16 H 3.256490 3.509842 4.304834 1.108560 1.748477 17 O 2.652286 2.745325 3.282366 2.652286 3.282366 18 O 2.639418 3.535349 2.781281 2.639418 2.781281 19 S 1.782416 2.434713 2.435893 1.782416 2.435893 16 17 18 19 16 H 0.000000 17 O 2.745325 0.000000 18 O 3.535349 2.490097 0.000000 19 S 2.434713 1.445841 1.445328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098522 0.6908918 0.6146006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190140699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.989449841301E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104222 0.000004939 0.000494377 2 6 -0.000104222 -0.000004972 0.000494377 3 6 -0.000157963 0.000027704 -0.000109647 4 6 -0.000210712 -0.000010642 -0.000774082 5 6 -0.000210712 0.000010683 -0.000774084 6 6 -0.000157962 -0.000027702 -0.000109648 7 1 -0.000012779 0.000002399 -0.000009969 8 1 -0.000011104 0.000003663 -0.000111230 9 1 -0.000011104 -0.000003657 -0.000111231 10 1 -0.000012779 -0.000002399 -0.000009971 11 6 -0.000106443 -0.000072495 0.000894272 12 1 -0.000017444 -0.000052502 0.000114821 13 1 -0.000017250 0.000044969 0.000109165 14 6 -0.000106444 0.000072440 0.000894276 15 1 -0.000017250 -0.000044976 0.000109164 16 1 -0.000017444 0.000052496 0.000114824 17 8 -0.000794697 0.000000024 -0.001144296 18 8 0.001694332 0.000000027 -0.000206188 19 16 0.000376198 0.000000000 0.000135071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694332 RMS 0.000388579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063053 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14178 # 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 -0.722561 0.710740 -0.241404 2 6 0 -0.722544 -0.710743 -0.241446 3 6 0 -1.921226 -1.410578 -0.140628 4 6 0 -3.124390 -0.697627 -0.025218 5 6 0 -3.124408 0.697552 -0.025176 6 6 0 -1.921261 1.410539 -0.140545 7 1 0 -1.927472 -2.498882 -0.138522 8 1 0 -4.063190 -1.242193 0.069831 9 1 0 -4.063221 1.242089 0.069904 10 1 0 -1.927533 2.498843 -0.138375 11 6 0 0.631210 -1.336481 -0.285115 12 1 0 0.855874 -1.764296 -1.282927 13 1 0 0.713538 -2.199896 0.404538 14 6 0 0.631177 1.336514 -0.285036 15 1 0 0.713484 2.199889 0.404668 16 1 0 0.855831 1.764393 -1.282822 17 8 0 2.878839 0.000057 -0.723394 18 8 0 1.934542 -0.000023 1.580784 19 16 0 1.726829 0.000017 0.150427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 H 3.429879 2.158677 1.088324 2.165634 3.415069 8 H 3.882090 3.396948 2.158855 1.089464 2.157070 9 H 3.396948 3.882090 3.416008 2.157070 1.089464 10 H 2.158677 3.429879 3.909427 3.415069 2.165634 11 C 2.454734 1.492013 2.557596 3.818405 4.278963 12 H 3.114808 2.164731 3.023616 4.308378 4.846161 13 H 3.309293 2.167302 2.803963 4.143814 4.828010 14 C 1.492013 2.454734 3.752617 4.278963 3.818405 15 H 2.167302 3.309293 4.502724 4.828010 4.143814 16 H 2.164731 3.114808 4.370023 4.846161 4.308378 17 O 3.702360 3.702360 5.036878 6.083829 6.083829 18 O 3.299356 3.299356 4.451951 5.353381 5.353381 19 S 2.580343 2.580343 3.922091 4.904273 4.904273 6 7 8 9 10 6 C 0.000000 7 H 3.909427 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484282 0.000000 10 H 1.088324 4.997725 4.312741 2.486759 0.000000 11 C 3.752617 2.814164 4.708744 5.367750 4.612853 12 H 4.370023 3.097789 5.128328 5.921655 5.218401 13 H 4.502724 2.712792 4.883273 5.897174 5.417394 14 C 2.557596 4.612853 5.367750 4.708744 2.814164 15 H 2.803963 5.417394 5.897174 4.883273 2.712792 16 H 3.023616 5.218401 5.921656 5.128328 3.097789 17 O 5.036878 5.448614 7.096771 7.096771 5.448614 18 O 4.451952 4.910749 6.308625 6.308625 4.910749 19 S 3.922091 4.436429 5.922323 5.922323 4.436429 11 12 13 14 15 11 C 0.000000 12 H 1.108660 0.000000 13 H 1.108099 1.748583 0.000000 14 C 2.672995 3.265164 3.603954 0.000000 15 H 3.603954 4.310802 4.399785 1.108099 0.000000 16 H 3.265164 3.528689 4.310802 1.108660 1.748583 17 O 2.651464 2.741971 3.286419 2.651464 3.286419 18 O 2.639389 3.532283 2.777381 2.639389 2.777381 19 S 1.782219 2.434310 2.435353 1.782219 2.435353 16 17 18 19 16 H 0.000000 17 O 2.741971 0.000000 18 O 3.532283 2.490167 0.000000 19 S 2.434310 1.445922 1.445360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111867 0.6898510 0.6135916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594701798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.991425836824E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099104 0.000005395 0.000470690 2 6 -0.000099104 -0.000005424 0.000470690 3 6 -0.000146063 0.000027070 -0.000106177 4 6 -0.000190939 -0.000010514 -0.000739280 5 6 -0.000190938 0.000010552 -0.000739277 6 6 -0.000146062 -0.000027068 -0.000106179 7 1 -0.000011794 0.000002349 -0.000009633 8 1 -0.000008986 0.000003635 -0.000106072 9 1 -0.000008985 -0.000003629 -0.000106071 10 1 -0.000011794 -0.000002349 -0.000009631 11 6 -0.000100848 -0.000068480 0.000859661 12 1 -0.000016636 -0.000049708 0.000112020 13 1 -0.000016603 0.000044830 0.000104047 14 6 -0.000100850 0.000068427 0.000859666 15 1 -0.000016601 -0.000044836 0.000104043 16 1 -0.000016638 0.000049699 0.000112023 17 8 -0.000782175 0.000000022 -0.001083966 18 8 0.001613901 0.000000027 -0.000216141 19 16 0.000350219 0.000000001 0.000129588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613901 RMS 0.000371366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634036 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38608 # 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 -0.723692 0.710665 -0.235011 2 6 0 -0.723675 -0.710669 -0.235052 3 6 0 -1.923123 -1.410472 -0.142094 4 6 0 -3.127089 -0.697645 -0.035270 5 6 0 -3.127106 0.697570 -0.035229 6 6 0 -1.923157 1.410434 -0.142011 7 1 0 -1.929324 -2.498783 -0.140103 8 1 0 -4.066558 -1.242218 0.052851 9 1 0 -4.066589 1.242115 0.052925 10 1 0 -1.929385 2.498744 -0.139956 11 6 0 0.629715 -1.337315 -0.273364 12 1 0 0.853748 -1.773748 -1.267688 13 1 0 0.710970 -2.195219 0.423433 14 6 0 0.629683 1.337346 -0.273285 15 1 0 0.710916 2.195211 0.423563 16 1 0 0.853705 1.773844 -1.267583 17 8 0 2.871260 0.000057 -0.734843 18 8 0 1.951095 -0.000023 1.579150 19 16 0 1.728385 0.000017 0.151016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403236 0.000000 5 C 2.411739 2.792768 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 H 3.429740 2.158693 1.088331 2.165579 3.415019 8 H 3.882186 3.397102 2.158849 1.089462 2.157106 9 H 3.397102 3.882186 3.415948 2.157106 1.089462 10 H 2.158693 3.429740 3.909222 3.415019 2.165579 11 C 2.455077 1.491917 2.557258 3.818304 4.279156 12 H 3.118822 2.164425 3.018268 4.303943 4.844954 13 H 3.306957 2.166955 2.806081 4.145339 4.827984 14 C 1.491917 2.455077 3.752936 4.279156 3.818304 15 H 2.166955 3.306957 4.501009 4.827984 4.145339 16 H 2.164425 3.118822 4.372341 4.844953 4.303943 17 O 3.698442 3.698442 5.032598 6.079176 6.079176 18 O 3.309191 3.309191 4.467842 5.374103 5.374103 19 S 2.581999 2.581999 3.925417 4.908876 4.908876 6 7 8 9 10 6 C 0.000000 7 H 3.909222 0.000000 8 H 3.415948 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997528 4.312712 2.486757 0.000000 11 C 3.752936 2.813441 4.708550 5.367979 4.613257 12 H 4.372341 3.089112 5.122086 5.920234 5.222241 13 H 4.501009 2.716777 4.885726 5.897254 5.414995 14 C 2.557258 4.613257 5.367979 4.708550 2.813441 15 H 2.806081 5.414995 5.897254 4.885726 2.716777 16 H 3.018268 5.222241 5.920234 5.122086 3.089112 17 O 5.032598 5.444586 7.092040 7.092040 5.444586 18 O 4.467842 4.925169 6.331255 6.331255 4.925169 19 S 3.925417 4.439322 5.927406 5.927406 4.439322 11 12 13 14 15 11 C 0.000000 12 H 1.108758 0.000000 13 H 1.108210 1.748689 0.000000 14 C 2.674661 3.273828 3.601533 0.000000 15 H 3.601533 4.316639 4.390430 1.108210 0.000000 16 H 3.273828 3.547592 4.316639 1.108758 1.748689 17 O 2.650669 2.738733 3.290546 2.650669 3.290546 18 O 2.639356 3.529129 2.773532 2.639356 2.773532 19 S 1.782029 2.433917 2.434831 1.782029 2.434831 16 17 18 19 16 H 0.000000 17 O 2.738733 0.000000 18 O 3.529129 2.490234 0.000000 19 S 2.433917 1.445998 1.445394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124564 0.6888484 0.6126195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7020412151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.993314457218E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094115 0.000005863 0.000447663 2 6 -0.000094115 -0.000005893 0.000447661 3 6 -0.000134682 0.000026455 -0.000102637 4 6 -0.000172280 -0.000010362 -0.000705203 5 6 -0.000172281 0.000010400 -0.000705208 6 6 -0.000134681 -0.000026453 -0.000102641 7 1 -0.000010857 0.000002300 -0.000009287 8 1 -0.000006996 0.000003607 -0.000101035 9 1 -0.000006996 -0.000003601 -0.000101037 10 1 -0.000010857 -0.000002300 -0.000009290 11 6 -0.000095371 -0.000064535 0.000825315 12 1 -0.000015870 -0.000046914 0.000109189 13 1 -0.000015954 0.000044637 0.000098942 14 6 -0.000095372 0.000064483 0.000825317 15 1 -0.000015954 -0.000044644 0.000098942 16 1 -0.000015870 0.000046910 0.000109193 17 8 -0.000768425 0.000000021 -0.001025114 18 8 0.001535118 0.000000025 -0.000224913 19 16 0.000325559 0.000000000 0.000124144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535118 RMS 0.000354521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011251194 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63039 # 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 -0.724808 0.710593 -0.228643 2 6 0 -0.724791 -0.710597 -0.228685 3 6 0 -1.924949 -1.410369 -0.143576 4 6 0 -3.129652 -0.697662 -0.045309 5 6 0 -3.129670 0.697588 -0.045268 6 6 0 -1.924984 1.410331 -0.143493 7 1 0 -1.931105 -2.498688 -0.141700 8 1 0 -4.069737 -1.242242 0.035914 9 1 0 -4.069768 1.242140 0.035987 10 1 0 -1.931166 2.498649 -0.141553 11 6 0 0.628228 -1.338129 -0.261555 12 1 0 0.851663 -1.783224 -1.252273 13 1 0 0.708394 -2.190404 0.442412 14 6 0 0.628196 1.338160 -0.261476 15 1 0 0.708340 2.190395 0.442542 16 1 0 0.851619 1.783319 -1.252168 17 8 0 2.863479 0.000057 -0.746211 18 8 0 1.967590 -0.000022 1.577356 19 16 0 1.729881 0.000017 0.151605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395250 0.000000 6 C 1.391870 2.438453 2.820700 2.429918 1.403182 7 H 3.429605 2.158710 1.088337 2.165526 3.414972 8 H 3.882280 3.397252 2.158842 1.089460 2.157141 9 H 3.397252 3.882280 3.415889 2.157141 1.089460 10 H 2.158710 3.429605 3.909023 3.414972 2.165526 11 C 2.455413 1.491824 2.556922 3.818197 4.279336 12 H 3.122852 2.164132 3.012939 4.299544 4.843790 13 H 3.304568 2.166615 2.808261 4.146897 4.827946 14 C 1.491824 2.455413 3.753247 4.279336 3.818197 15 H 2.166615 3.304568 4.499250 4.827946 4.146897 16 H 2.164132 3.122852 4.374694 4.843790 4.299544 17 O 3.694394 3.694394 5.028073 6.074183 6.074183 18 O 3.318978 3.318978 4.483586 5.394592 5.394592 19 S 2.583604 2.583604 3.928626 4.913308 4.913308 6 7 8 9 10 6 C 0.000000 7 H 3.909023 0.000000 8 H 3.415889 2.486755 0.000000 9 H 2.158842 4.312684 2.484381 0.000000 10 H 1.088337 4.997336 4.312684 2.486755 0.000000 11 C 3.753247 2.812730 4.708350 5.368192 4.613650 12 H 4.374694 3.080432 5.115884 5.918861 5.226114 13 H 4.499250 2.720879 4.888230 5.897319 5.412533 14 C 2.556922 4.613650 5.368192 4.708350 2.812730 15 H 2.808261 5.412533 5.897319 4.888230 2.720879 16 H 3.012939 5.226114 5.918861 5.115884 3.080432 17 O 5.028073 5.440330 7.086926 7.086926 5.440330 18 O 4.483586 4.939464 6.353619 6.353619 4.939464 19 S 3.928626 4.442113 5.932298 5.932298 4.442113 11 12 13 14 15 11 C 0.000000 12 H 1.108853 0.000000 13 H 1.108318 1.748794 0.000000 14 C 2.676289 3.282477 3.598980 0.000000 15 H 3.598980 4.322336 4.380800 1.108318 0.000000 16 H 3.282477 3.566542 4.322336 1.108853 1.748794 17 O 2.649902 2.735616 3.294744 2.649902 3.294744 18 O 2.639320 3.525890 2.769737 2.639320 2.769737 19 S 1.781846 2.433534 2.434327 1.781846 2.434327 16 17 18 19 16 H 0.000000 17 O 2.735616 0.000000 18 O 3.525890 2.490297 0.000000 19 S 2.433534 1.446070 1.445431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136631 0.6878838 0.6116843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467277747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.995117438064E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089226 0.000006273 0.000425266 2 6 -0.000089225 -0.000006298 0.000425269 3 6 -0.000123886 0.000025862 -0.000099024 4 6 -0.000154667 -0.000010262 -0.000671871 5 6 -0.000154667 0.000010298 -0.000671860 6 6 -0.000123885 -0.000025859 -0.000099021 7 1 -0.000009965 0.000002253 -0.000008944 8 1 -0.000005132 0.000003579 -0.000096119 9 1 -0.000005132 -0.000003574 -0.000096115 10 1 -0.000009964 -0.000002252 -0.000008940 11 6 -0.000090027 -0.000060692 0.000791238 12 1 -0.000015137 -0.000044128 0.000106329 13 1 -0.000015309 0.000044391 0.000093865 14 6 -0.000090029 0.000060644 0.000791243 15 1 -0.000015306 -0.000044394 0.000093857 16 1 -0.000015140 0.000044115 0.000106330 17 8 -0.000753494 0.000000018 -0.000967742 18 8 0.001457982 0.000000026 -0.000232486 19 16 0.000302209 0.000000000 0.000118725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457982 RMS 0.000338036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011915675 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87469 # 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 -0.725909 0.710522 -0.222302 2 6 0 -0.725892 -0.710527 -0.222344 3 6 0 -1.926705 -1.410269 -0.145074 4 6 0 -3.132080 -0.697679 -0.055334 5 6 0 -3.132098 0.697605 -0.055293 6 6 0 -1.926739 1.410231 -0.144991 7 1 0 -1.932815 -2.498595 -0.143311 8 1 0 -4.072728 -1.242265 0.019017 9 1 0 -4.072759 1.242164 0.019091 10 1 0 -1.932876 2.498556 -0.143163 11 6 0 0.626749 -1.338924 -0.249690 12 1 0 0.849618 -1.792718 -1.236685 13 1 0 0.705811 -2.185451 0.461469 14 6 0 0.626716 1.338954 -0.249611 15 1 0 0.705758 2.185441 0.461598 16 1 0 0.849574 1.792811 -1.236579 17 8 0 2.855499 0.000057 -0.757495 18 8 0 1.984022 -0.000022 1.575402 19 16 0 1.731318 0.000017 0.152194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 H 3.429474 2.158725 1.088344 2.165473 3.414926 8 H 3.882371 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882371 3.415831 2.157175 1.089459 10 H 2.158725 3.429474 3.908830 3.414926 2.165473 11 C 2.455741 1.491733 2.556591 3.818084 4.279506 12 H 3.126894 2.163852 3.007631 4.295186 4.842670 13 H 3.302124 2.166281 2.810506 4.148489 4.827898 14 C 1.491733 2.455741 3.753547 4.279506 3.818084 15 H 2.166281 3.302124 4.497448 4.827898 4.148489 16 H 2.163852 3.126894 4.377080 4.842670 4.295186 17 O 3.690213 3.690213 5.023300 6.068852 6.068852 18 O 3.328714 3.328715 4.499180 5.414843 5.414843 19 S 2.585156 2.585156 3.931718 4.917570 4.917570 6 7 8 9 10 6 C 0.000000 7 H 3.908830 0.000000 8 H 3.415831 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997150 4.312656 2.486754 0.000000 11 C 3.753547 2.812031 4.708145 5.368392 4.614031 12 H 4.377080 3.071752 5.109724 5.917539 5.230018 13 H 4.497448 2.725099 4.890788 5.897370 5.410006 14 C 2.556591 4.614031 5.368392 4.708145 2.812031 15 H 2.810506 5.410006 5.897370 4.890788 2.725099 16 H 3.007631 5.230018 5.917539 5.109724 3.071752 17 O 5.023300 5.435847 7.081431 7.081431 5.435847 18 O 4.499180 4.953630 6.375714 6.375713 4.953630 19 S 3.931718 4.444801 5.936999 5.936999 4.444801 11 12 13 14 15 11 C 0.000000 12 H 1.108945 0.000000 13 H 1.108424 1.748898 0.000000 14 C 2.677878 3.291105 3.596292 0.000000 15 H 3.596293 4.327887 4.370891 1.108424 0.000000 16 H 3.291104 3.585529 4.327887 1.108945 1.748898 17 O 2.649163 2.732622 3.299011 2.649163 3.299011 18 O 2.639282 3.522565 2.766002 2.639282 2.766002 19 S 1.781670 2.433162 2.433841 1.781670 2.433841 16 17 18 19 16 H 0.000000 17 O 2.732622 0.000000 18 O 3.522565 2.490357 0.000000 19 S 2.433162 1.446138 1.445469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148084 0.6869570 0.6107858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935298905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996836478731E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084458 0.000006669 0.000403487 2 6 -0.000084459 -0.000006698 0.000403482 3 6 -0.000113603 0.000025288 -0.000095350 4 6 -0.000138088 -0.000010159 -0.000639233 5 6 -0.000138088 0.000010193 -0.000639237 6 6 -0.000113604 -0.000025285 -0.000095349 7 1 -0.000009119 0.000002206 -0.000008591 8 1 -0.000003388 0.000003553 -0.000091315 9 1 -0.000003389 -0.000003547 -0.000091318 10 1 -0.000009119 -0.000002206 -0.000008594 11 6 -0.000084805 -0.000056950 0.000757446 12 1 -0.000014468 -0.000041338 0.000103440 13 1 -0.000014663 0.000044086 0.000088806 14 6 -0.000084806 0.000056901 0.000757445 15 1 -0.000014662 -0.000044092 0.000088808 16 1 -0.000014468 0.000041336 0.000103442 17 8 -0.000737409 0.000000017 -0.000911849 18 8 0.001382493 0.000000025 -0.000238854 19 16 0.000280104 0.000000000 0.000113334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382493 RMS 0.000321902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633197 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11899 # 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 -0.726994 0.710453 -0.215986 2 6 0 -0.726976 -0.710458 -0.216028 3 6 0 -1.928389 -1.410173 -0.146588 4 6 0 -3.134373 -0.697696 -0.065346 5 6 0 -3.134390 0.697623 -0.065304 6 6 0 -1.928423 1.410134 -0.146505 7 1 0 -1.934453 -2.498505 -0.144935 8 1 0 -4.075532 -1.242286 0.002162 9 1 0 -4.075563 1.242186 0.002235 10 1 0 -1.934514 2.498466 -0.144787 11 6 0 0.625277 -1.339698 -0.237770 12 1 0 0.847611 -1.802225 -1.220924 13 1 0 0.703223 -2.180357 0.480597 14 6 0 0.625245 1.339728 -0.237691 15 1 0 0.703170 2.180346 0.480726 16 1 0 0.847567 1.802317 -1.220818 17 8 0 2.847319 0.000058 -0.768693 18 8 0 2.000389 -0.000022 1.573287 19 16 0 1.732696 0.000017 0.152782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 H 3.429346 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397539 2.158828 1.089457 2.157208 9 H 3.397539 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429346 3.908643 3.414882 2.165423 11 C 2.456061 1.491645 2.556265 3.817967 4.279664 12 H 3.130947 2.163584 3.002346 4.290868 4.841594 13 H 3.299626 2.165955 2.812815 4.150119 4.827842 14 C 1.491645 2.456061 3.753837 4.279664 3.817967 15 H 2.165955 3.299626 4.495603 4.827842 4.150119 16 H 2.163584 3.130947 4.379497 4.841594 4.290868 17 O 3.685900 3.685900 5.018282 6.063184 6.063184 18 O 3.338396 3.338396 4.514619 5.434855 5.434855 19 S 2.586655 2.586655 3.934692 4.921661 4.921661 6 7 8 9 10 6 C 0.000000 7 H 3.908643 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996970 4.312630 2.486753 0.000000 11 C 3.753837 2.811347 4.707937 5.368578 4.614399 12 H 4.379497 3.063077 5.103607 5.916265 5.233950 13 H 4.495603 2.729440 4.893402 5.897409 5.407416 14 C 2.556265 4.614399 5.368578 4.707937 2.811347 15 H 2.812815 5.407416 5.897409 4.893402 2.729440 16 H 3.002346 5.233949 5.916265 5.103607 3.063077 17 O 5.018282 5.431135 7.075557 7.075557 5.431135 18 O 4.514619 4.967664 6.397536 6.397536 4.967664 19 S 3.934692 4.447385 5.941509 5.941509 4.447385 11 12 13 14 15 11 C 0.000000 12 H 1.109033 0.000000 13 H 1.108528 1.749001 0.000000 14 C 2.679426 3.299706 3.593468 0.000000 15 H 3.593468 4.333283 4.360703 1.108528 0.000000 16 H 3.299706 3.604542 4.333283 1.109033 1.749001 17 O 2.648451 2.729756 3.303344 2.648451 3.303344 18 O 2.639241 3.519154 2.762331 2.639241 2.762331 19 S 1.781500 2.432800 2.433374 1.781500 2.433374 16 17 18 19 16 H 0.000000 17 O 2.729756 0.000000 18 O 3.519154 2.490414 0.000000 19 S 2.432800 1.446202 1.445508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158939 0.6860680 0.6099238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424478252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.998473238939E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079866 0.000007141 0.000382319 2 6 -0.000079864 -0.000007164 0.000382324 3 6 -0.000103766 0.000024734 -0.000091635 4 6 -0.000122559 -0.000009986 -0.000607299 5 6 -0.000122559 0.000010018 -0.000607287 6 6 -0.000103764 -0.000024731 -0.000091633 7 1 -0.000008318 0.000002163 -0.000008242 8 1 -0.000001760 0.000003527 -0.000086634 9 1 -0.000001759 -0.000003522 -0.000086630 10 1 -0.000008317 -0.000002163 -0.000008238 11 6 -0.000079698 -0.000053275 0.000723933 12 1 -0.000013810 -0.000038578 0.000100525 13 1 -0.000014021 0.000043728 0.000083781 14 6 -0.000079699 0.000053232 0.000723937 15 1 -0.000014018 -0.000043732 0.000083774 16 1 -0.000013812 0.000038567 0.000100526 17 8 -0.000720215 0.000000016 -0.000857405 18 8 0.001308644 0.000000025 -0.000244113 19 16 0.000259159 0.000000000 0.000107995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308644 RMS 0.000306111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013414383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36330 # 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 -0.728062 0.710386 -0.209694 2 6 0 -0.728044 -0.710392 -0.209736 3 6 0 -1.930001 -1.410079 -0.148116 4 6 0 -3.136532 -0.697712 -0.075343 5 6 0 -3.136549 0.697640 -0.075302 6 6 0 -1.930036 1.410040 -0.148032 7 1 0 -1.936020 -2.498418 -0.146572 8 1 0 -4.078150 -1.242307 -0.014653 9 1 0 -4.078181 1.242208 -0.014580 10 1 0 -1.936081 2.498379 -0.146424 11 6 0 0.623814 -1.340450 -0.225797 12 1 0 0.845642 -1.811740 -1.204992 13 1 0 0.700631 -2.175123 0.499791 14 6 0 0.623781 1.340479 -0.225718 15 1 0 0.700578 2.175111 0.499919 16 1 0 0.845598 1.811831 -1.204886 17 8 0 2.838942 0.000058 -0.779803 18 8 0 2.016687 -0.000022 1.571011 19 16 0 1.734016 0.000017 0.153368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429719 1.403024 7 H 3.429223 2.158756 1.088356 2.165373 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158756 3.429223 3.908463 3.414840 2.165373 11 C 2.456371 1.491561 2.555945 3.817846 4.279812 12 H 3.135009 2.163329 2.997085 4.286592 4.840561 13 H 3.297074 2.165636 2.815191 4.151787 4.827779 14 C 1.491561 2.456371 3.754117 4.279812 3.817846 15 H 2.165636 3.297074 4.493716 4.827779 4.151788 16 H 2.163329 3.135009 4.381943 4.840561 4.286592 17 O 3.681454 3.681454 5.013017 6.057180 6.057180 18 O 3.348020 3.348020 4.529902 5.454623 5.454623 19 S 2.588100 2.588100 3.937548 4.925583 4.925583 6 7 8 9 10 6 C 0.000000 7 H 3.908463 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996796 4.312605 2.486753 0.000000 11 C 3.754117 2.810678 4.707726 5.368752 4.614756 12 H 4.381943 3.054410 5.097538 5.915041 5.237907 13 H 4.493716 2.733904 4.896075 5.897438 5.404763 14 C 2.555945 4.614756 5.368752 4.707726 2.810678 15 H 2.815191 5.404763 5.897438 4.896075 2.733904 16 H 2.997085 5.237907 5.915041 5.097538 3.054411 17 O 5.013017 5.426197 7.069306 7.069306 5.426197 18 O 4.529902 4.981562 6.419085 6.419085 4.981562 19 S 3.937548 4.449865 5.945828 5.945828 4.449865 11 12 13 14 15 11 C 0.000000 12 H 1.109119 0.000000 13 H 1.108629 1.749103 0.000000 14 C 2.680929 3.308275 3.590505 0.000000 15 H 3.590505 4.338519 4.350234 1.108629 0.000000 16 H 3.308275 3.623571 4.338519 1.109119 1.749103 17 O 2.647768 2.727020 3.307740 2.647768 3.307740 18 O 2.639198 3.515660 2.758729 2.639198 2.758729 19 S 1.781338 2.432450 2.432926 1.781338 2.432926 16 17 18 19 16 H 0.000000 17 O 2.727020 0.000000 18 O 3.515660 2.490468 0.000000 19 S 2.432450 1.446261 1.445550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169211 0.6852167 0.6090983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934804854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100002933616 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075363 0.000007492 0.000361731 2 6 -0.000075364 -0.000007517 0.000361723 3 6 -0.000094534 0.000024202 -0.000087848 4 6 -0.000107950 -0.000009906 -0.000576036 5 6 -0.000107950 0.000009938 -0.000576041 6 6 -0.000094534 -0.000024199 -0.000087849 7 1 -0.000007558 0.000002121 -0.000007883 8 1 -0.000000244 0.000003501 -0.000082062 9 1 -0.000000245 -0.000003496 -0.000082065 10 1 -0.000007558 -0.000002121 -0.000007886 11 6 -0.000074727 -0.000049744 0.000690711 12 1 -0.000013180 -0.000035816 0.000097575 13 1 -0.000013379 0.000043311 0.000078783 14 6 -0.000074728 0.000049699 0.000690710 15 1 -0.000013379 -0.000043317 0.000078785 16 1 -0.000013180 0.000035814 0.000097578 17 8 -0.000701971 0.000000014 -0.000804410 18 8 0.001236409 0.000000023 -0.000248258 19 16 0.000239434 0.000000000 0.000102740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236409 RMS 0.000290654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014257099 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60760 # 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 -0.729112 0.710322 -0.203425 2 6 0 -0.729095 -0.710328 -0.203467 3 6 0 -1.931542 -1.409989 -0.149657 4 6 0 -3.138555 -0.697729 -0.085326 5 6 0 -3.138572 0.697657 -0.085285 6 6 0 -1.931576 1.409950 -0.149573 7 1 0 -1.937514 -2.498334 -0.148220 8 1 0 -4.080583 -1.242327 -0.031428 9 1 0 -4.080614 1.242229 -0.031355 10 1 0 -1.937575 2.498295 -0.148072 11 6 0 0.622359 -1.341179 -0.213774 12 1 0 0.843711 -1.821258 -1.188892 13 1 0 0.698036 -2.169748 0.519044 14 6 0 0.622326 1.341207 -0.213695 15 1 0 0.697983 2.169735 0.519172 16 1 0 0.843666 1.821348 -1.188784 17 8 0 2.830368 0.000058 -0.790823 18 8 0 2.032914 -0.000021 1.568573 19 16 0 1.735276 0.000017 0.153954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 H 3.429104 2.158771 1.088362 2.165326 3.414800 8 H 3.882626 3.397808 2.158812 1.089454 2.157272 9 H 3.397808 3.882626 3.415665 2.157272 1.089454 10 H 2.158771 3.429104 3.908289 3.414800 2.165326 11 C 2.456672 1.491479 2.555632 3.817723 4.279950 12 H 3.139078 2.163087 2.991852 4.282361 4.839572 13 H 3.294468 2.165325 2.817636 4.153497 4.827710 14 C 1.491479 2.456672 3.754387 4.279950 3.817723 15 H 2.165325 3.294468 4.491787 4.827710 4.153497 16 H 2.163087 3.139078 4.384416 4.839572 4.282361 17 O 3.676875 3.676875 5.007505 6.050841 6.050841 18 O 3.357582 3.357582 4.545023 5.474146 5.474146 19 S 2.589490 2.589490 3.940285 4.929334 4.929334 6 7 8 9 10 6 C 0.000000 7 H 3.908289 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996629 4.312580 2.486753 0.000000 11 C 3.754387 2.810027 4.707514 5.368914 4.615099 12 H 4.384416 3.045757 5.091518 5.913867 5.241888 13 H 4.491787 2.738490 4.898809 5.897459 5.402047 14 C 2.555632 4.615099 5.368914 4.707514 2.810027 15 H 2.817636 5.402047 5.897459 4.898809 2.738490 16 H 2.991852 5.241888 5.913866 5.091518 3.045758 17 O 5.007505 5.421033 7.062680 7.062680 5.421033 18 O 4.545023 4.995322 6.440356 6.440356 4.995322 19 S 3.940285 4.452240 5.949958 5.949958 4.452240 11 12 13 14 15 11 C 0.000000 12 H 1.109201 0.000000 13 H 1.108727 1.749203 0.000000 14 C 2.682386 3.316806 3.587401 0.000000 15 H 3.587401 4.343586 4.339483 1.108727 0.000000 16 H 3.316806 3.642606 4.343586 1.109201 1.749203 17 O 2.647113 2.724418 3.312198 2.647113 3.312198 18 O 2.639153 3.512082 2.755200 2.639153 2.755200 19 S 1.781183 2.432111 2.432496 1.781183 2.432496 16 17 18 19 16 H 0.000000 17 O 2.724419 0.000000 18 O 3.512082 2.490519 0.000000 19 S 2.432111 1.446316 1.445592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178917 0.6844029 0.6083091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466281500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100150634292 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071023 0.000007908 0.000341711 2 6 -0.000071022 -0.000007929 0.000341713 3 6 -0.000085734 0.000023691 -0.000084041 4 6 -0.000094322 -0.000009766 -0.000545450 5 6 -0.000094322 0.000009795 -0.000545449 6 6 -0.000085733 -0.000023688 -0.000084044 7 1 -0.000006842 0.000002081 -0.000007529 8 1 0.000001167 0.000003477 -0.000077596 9 1 0.000001167 -0.000003473 -0.000077595 10 1 -0.000006841 -0.000002080 -0.000007528 11 6 -0.000069870 -0.000046297 0.000657777 12 1 -0.000012584 -0.000033084 0.000094601 13 1 -0.000012742 0.000042837 0.000073826 14 6 -0.000069871 0.000046258 0.000657781 15 1 -0.000012741 -0.000042843 0.000073822 16 1 -0.000012585 0.000033077 0.000094604 17 8 -0.000682674 0.000000014 -0.000752851 18 8 0.001165789 0.000000022 -0.000251294 19 16 0.000220783 -0.000000001 0.000097540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165789 RMS 0.000275522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015174089 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85190 # 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 -0.730145 0.710259 -0.197179 2 6 0 -0.730127 -0.710265 -0.197221 3 6 0 -1.933009 -1.409902 -0.151210 4 6 0 -3.140445 -0.697745 -0.095295 5 6 0 -3.140462 0.697673 -0.095254 6 6 0 -1.933044 1.409864 -0.151127 7 1 0 -1.938935 -2.498253 -0.149879 8 1 0 -4.082832 -1.242346 -0.048165 9 1 0 -4.082863 1.242249 -0.048091 10 1 0 -1.938996 2.498214 -0.149731 11 6 0 0.620913 -1.341884 -0.201702 12 1 0 0.841816 -1.830774 -1.172624 13 1 0 0.695439 -2.164232 0.538350 14 6 0 0.620881 1.341911 -0.201623 15 1 0 0.695386 2.164217 0.538478 16 1 0 0.841771 1.830863 -1.172516 17 8 0 2.821599 0.000058 -0.801751 18 8 0 2.049067 -0.000021 1.565973 19 16 0 1.736477 0.000017 0.154537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819766 2.429598 1.402924 7 H 3.428988 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397935 2.158804 1.089453 2.157303 9 H 3.397935 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428988 3.908121 3.414761 2.165280 11 C 2.456964 1.491400 2.555327 3.817598 4.280078 12 H 3.143151 2.162858 2.986649 4.278176 4.838626 13 H 3.291807 2.165022 2.820150 4.155249 4.827638 14 C 1.491400 2.456964 3.754646 4.280078 3.817598 15 H 2.165022 3.291807 4.489817 4.827638 4.155249 16 H 2.162858 3.143151 4.386916 4.838626 4.278176 17 O 3.672162 3.672162 5.001748 6.044169 6.044169 18 O 3.367079 3.367079 4.559979 5.493420 5.493420 19 S 2.590824 2.590824 3.942902 4.932915 4.932915 6 7 8 9 10 6 C 0.000000 7 H 3.908121 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996467 4.312557 2.486754 0.000000 11 C 3.754646 2.809395 4.707304 5.369064 4.615430 12 H 4.386916 3.037122 5.085549 5.912741 5.245890 13 H 4.489817 2.743201 4.901607 5.897474 5.399269 14 C 2.555327 4.615430 5.369064 4.707304 2.809395 15 H 2.820150 5.399269 5.897474 4.901607 2.743201 16 H 2.986649 5.245890 5.912740 5.085549 3.037122 17 O 5.001748 5.415642 7.055681 7.055681 5.415642 18 O 4.559979 5.008939 6.461347 6.461347 5.008939 19 S 3.942902 4.454511 5.953899 5.953899 4.454511 11 12 13 14 15 11 C 0.000000 12 H 1.109279 0.000000 13 H 1.108823 1.749301 0.000000 14 C 2.683795 3.325294 3.584154 0.000000 15 H 3.584154 4.348478 4.328450 1.108823 0.000000 16 H 3.325294 3.661637 4.348478 1.109279 1.749301 17 O 2.646485 2.721954 3.316712 2.646485 3.316712 18 O 2.639108 3.508422 2.751750 2.639108 2.751750 19 S 1.781035 2.431783 2.432087 1.781035 2.432087 16 17 18 19 16 H 0.000000 17 O 2.721954 0.000000 18 O 3.508422 2.490567 0.000000 19 S 2.431783 1.446367 1.445636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188072 0.6836265 0.6075561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018902703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100290578416 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066814 0.000008288 0.000322239 2 6 -0.000066814 -0.000008309 0.000322235 3 6 -0.000077437 0.000023201 -0.000080200 4 6 -0.000081598 -0.000009643 -0.000515510 5 6 -0.000081598 0.000009672 -0.000515513 6 6 -0.000077437 -0.000023198 -0.000080203 7 1 -0.000006166 0.000002042 -0.000007169 8 1 0.000002474 0.000003454 -0.000073229 9 1 0.000002474 -0.000003450 -0.000073231 10 1 -0.000006166 -0.000002041 -0.000007170 11 6 -0.000065139 -0.000042980 0.000625140 12 1 -0.000012017 -0.000030367 0.000091598 13 1 -0.000012107 0.000042306 0.000068904 14 6 -0.000065140 0.000042941 0.000625143 15 1 -0.000012106 -0.000042311 0.000068903 16 1 -0.000012018 0.000030363 0.000091600 17 8 -0.000662379 0.000000013 -0.000702706 18 8 0.001096757 0.000000019 -0.000253246 19 16 0.000203233 0.000000001 0.000092414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096757 RMS 0.000260704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016173185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09621 # 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 -0.731159 0.710199 -0.190955 2 6 0 -0.731141 -0.710206 -0.190997 3 6 0 -1.934403 -1.409819 -0.152776 4 6 0 -3.142200 -0.697760 -0.105250 5 6 0 -3.142218 0.697689 -0.105209 6 6 0 -1.934438 1.409781 -0.152693 7 1 0 -1.940283 -2.498176 -0.151548 8 1 0 -4.084898 -1.242365 -0.064862 9 1 0 -4.084929 1.242268 -0.064789 10 1 0 -1.940345 2.498137 -0.151401 11 6 0 0.619477 -1.342563 -0.189583 12 1 0 0.839956 -1.840282 -1.156191 13 1 0 0.692841 -2.158574 0.557703 14 6 0 0.619444 1.342590 -0.189504 15 1 0 0.692788 2.158558 0.557831 16 1 0 0.839911 1.840370 -1.156083 17 8 0 2.812636 0.000058 -0.812585 18 8 0 2.065142 -0.000021 1.563211 19 16 0 1.737619 0.000017 0.155119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165235 3.414725 8 H 3.882779 3.398057 2.158796 1.089451 2.157332 9 H 3.398057 3.882779 3.415563 2.157332 1.089451 10 H 2.158800 3.428878 3.907961 3.414725 2.165235 11 C 2.457244 1.491324 2.555030 3.817473 4.280198 12 H 3.147226 2.162641 2.981477 4.274038 4.837723 13 H 3.289092 2.164729 2.822734 4.157046 4.827564 14 C 1.491324 2.457244 3.754895 4.280198 3.817473 15 H 2.164729 3.289092 4.487807 4.827564 4.157046 16 H 2.162641 3.147226 4.389439 4.837723 4.274038 17 O 3.667315 3.667315 4.995746 6.037164 6.037164 18 O 3.376508 3.376508 4.574768 5.512442 5.512442 19 S 2.592101 2.592101 3.945400 4.936327 4.936327 6 7 8 9 10 6 C 0.000000 7 H 3.907961 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996313 4.312534 2.486755 0.000000 11 C 3.754895 2.808782 4.707094 5.369204 4.615747 12 H 4.389439 3.028508 5.079635 5.911663 5.249910 13 H 4.487807 2.748038 4.904470 5.897483 5.396430 14 C 2.555030 4.615747 5.369204 4.707094 2.808782 15 H 2.822734 5.396430 5.897483 4.904470 2.748038 16 H 2.981477 5.249910 5.911663 5.079635 3.028508 17 O 4.995746 5.410026 7.048310 7.048310 5.410026 18 O 4.574768 5.022411 6.482055 6.482055 5.022411 19 S 3.945400 4.456678 5.957651 5.957651 4.456678 11 12 13 14 15 11 C 0.000000 12 H 1.109354 0.000000 13 H 1.108915 1.749396 0.000000 14 C 2.685153 3.333734 3.580762 0.000000 15 H 3.580762 4.353189 4.317132 1.108915 0.000000 16 H 3.333734 3.680652 4.353189 1.109354 1.749396 17 O 2.645886 2.719629 3.321282 2.645886 3.321282 18 O 2.639063 3.504681 2.748383 2.639063 2.748383 19 S 1.780894 2.431467 2.431697 1.780894 2.431697 16 17 18 19 16 H 0.000000 17 O 2.719629 0.000000 18 O 3.504681 2.490613 0.000000 19 S 2.431467 1.446413 1.445681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196690 0.6828875 0.6068392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592655766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100422913416 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062750 0.000008659 0.000303280 2 6 -0.000062749 -0.000008678 0.000303283 3 6 -0.000069615 0.000022733 -0.000076332 4 6 -0.000069760 -0.000009520 -0.000486202 5 6 -0.000069761 0.000009547 -0.000486198 6 6 -0.000069614 -0.000022730 -0.000076333 7 1 -0.000005531 0.000002004 -0.000006810 8 1 0.000003682 0.000003432 -0.000068965 9 1 0.000003682 -0.000003428 -0.000068963 10 1 -0.000005531 -0.000002004 -0.000006809 11 6 -0.000060527 -0.000039785 0.000592795 12 1 -0.000011479 -0.000027676 0.000088565 13 1 -0.000011476 0.000041717 0.000064027 14 6 -0.000060528 0.000039749 0.000592798 15 1 -0.000011474 -0.000041720 0.000064023 16 1 -0.000011480 0.000027669 0.000088567 17 8 -0.000641125 0.000000012 -0.000653947 18 8 0.001029290 0.000000021 -0.000254142 19 16 0.000186746 -0.000000002 0.000087363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029290 RMS 0.000246190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017267475 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34051 # 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 -0.732154 0.710141 -0.184751 2 6 0 -0.732136 -0.710148 -0.184793 3 6 0 -1.935723 -1.409740 -0.154352 4 6 0 -3.143822 -0.697775 -0.115190 5 6 0 -3.143839 0.697705 -0.115149 6 6 0 -1.935758 1.409701 -0.154269 7 1 0 -1.941559 -2.498102 -0.153226 8 1 0 -4.086781 -1.242382 -0.081521 9 1 0 -4.086812 1.242286 -0.081448 10 1 0 -1.941620 2.498063 -0.153079 11 6 0 0.618049 -1.343216 -0.177419 12 1 0 0.838130 -1.849777 -1.139596 13 1 0 0.690245 -2.152774 0.577097 14 6 0 0.618016 1.343242 -0.177340 15 1 0 0.690192 2.152757 0.577224 16 1 0 0.838085 1.849865 -1.139487 17 8 0 2.803480 0.000059 -0.823322 18 8 0 2.081137 -0.000020 1.560286 19 16 0 1.738702 0.000017 0.155698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429486 1.402829 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882851 3.398173 2.158787 1.089450 2.157361 9 H 3.398173 3.882851 3.415514 2.157361 1.089450 10 H 2.158814 3.428772 3.907807 3.414690 2.165193 11 C 2.457515 1.491251 2.554743 3.817348 4.280309 12 H 3.151302 2.162438 2.976340 4.269949 4.836863 13 H 3.286323 2.164444 2.825390 4.158889 4.827488 14 C 1.491251 2.457515 3.755133 4.280309 3.817348 15 H 2.164444 3.286323 4.485758 4.827488 4.158889 16 H 2.162438 3.151302 4.391984 4.836863 4.269949 17 O 3.662335 3.662335 4.989499 6.029828 6.029828 18 O 3.385866 3.385866 4.589385 5.531210 5.531210 19 S 2.593320 2.593320 3.947777 4.939569 4.939569 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312513 2.484668 0.000000 10 H 1.088378 4.996165 4.312513 2.486756 0.000000 11 C 3.755133 2.808191 4.706888 5.369334 4.616051 12 H 4.391984 3.019921 5.073776 5.910634 5.253945 13 H 4.485758 2.753001 4.907400 5.897490 5.393529 14 C 2.554743 4.616051 5.369334 4.706888 2.808191 15 H 2.825390 5.393530 5.897490 4.907400 2.753001 16 H 2.976340 5.253945 5.910634 5.073776 3.019921 17 O 4.989499 5.404186 7.040570 7.040570 5.404186 18 O 4.589385 5.035734 6.502477 6.502477 5.035734 19 S 3.947777 4.458738 5.961215 5.961215 4.458738 11 12 13 14 15 11 C 0.000000 12 H 1.109425 0.000000 13 H 1.109005 1.749489 0.000000 14 C 2.686458 3.342119 3.577223 0.000000 15 H 3.577223 4.357710 4.305532 1.109005 0.000000 16 H 3.342119 3.699642 4.357710 1.109425 1.749489 17 O 2.645314 2.717448 3.325902 2.645314 3.325902 18 O 2.639018 3.500861 2.745103 2.639018 2.745103 19 S 1.780760 2.431163 2.431327 1.780760 2.431327 16 17 18 19 16 H 0.000000 17 O 2.717448 0.000000 18 O 3.500861 2.490656 0.000000 19 S 2.431163 1.446456 1.445727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204786 0.6821856 0.6061584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187531842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100547781446 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058838 0.000009041 0.000284826 2 6 -0.000058838 -0.000009060 0.000284821 3 6 -0.000062236 0.000022289 -0.000072439 4 6 -0.000058791 -0.000009376 -0.000457488 5 6 -0.000058792 0.000009402 -0.000457497 6 6 -0.000062236 -0.000022286 -0.000072445 7 1 -0.000004936 0.000001969 -0.000006449 8 1 0.000004794 0.000003411 -0.000064794 9 1 0.000004794 -0.000003406 -0.000064798 10 1 -0.000004936 -0.000001968 -0.000006451 11 6 -0.000056029 -0.000036712 0.000560742 12 1 -0.000010967 -0.000025009 0.000085503 13 1 -0.000010849 0.000041067 0.000059189 14 6 -0.000056030 0.000036677 0.000560744 15 1 -0.000010849 -0.000041072 0.000059189 16 1 -0.000010967 0.000025006 0.000085506 17 8 -0.000618947 0.000000011 -0.000606540 18 8 0.000963363 0.000000017 -0.000254007 19 16 0.000171289 0.000000001 0.000082387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963363 RMS 0.000231968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018478491 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58482 # 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 -0.733129 0.710086 -0.178567 2 6 0 -0.733112 -0.710093 -0.178609 3 6 0 -1.936969 -1.409664 -0.155939 4 6 0 -3.145311 -0.697790 -0.125115 5 6 0 -3.145328 0.697720 -0.125074 6 6 0 -1.937004 1.409625 -0.155856 7 1 0 -1.942760 -2.498031 -0.154913 8 1 0 -4.088483 -1.242398 -0.098144 9 1 0 -4.088513 1.242304 -0.098071 10 1 0 -1.942822 2.497993 -0.154766 11 6 0 0.616631 -1.343842 -0.165212 12 1 0 0.836339 -1.859254 -1.122841 13 1 0 0.687652 -2.146833 0.596525 14 6 0 0.616599 1.343867 -0.165133 15 1 0 0.687599 2.146815 0.596652 16 1 0 0.836293 1.859341 -1.122731 17 8 0 2.794133 0.000059 -0.833961 18 8 0 2.097049 -0.000020 1.557197 19 16 0 1.739726 0.000017 0.156276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 H 3.428670 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398285 2.158779 1.089449 2.157388 9 H 3.398285 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428670 3.907661 3.414657 2.165152 11 C 2.457774 1.491182 2.554466 3.817224 4.280412 12 H 3.155375 2.162249 2.971240 4.265910 4.836045 13 H 3.283500 2.164168 2.828119 4.160780 4.827414 14 C 1.491182 2.457774 3.755359 4.280412 3.817224 15 H 2.164168 3.283500 4.483669 4.827414 4.160780 16 H 2.162249 3.155375 4.394550 4.836045 4.265910 17 O 3.657220 3.657220 4.983008 6.022163 6.022163 18 O 3.395149 3.395149 4.603828 5.549721 5.549721 19 S 2.594481 2.594481 3.950034 4.942641 4.942641 6 7 8 9 10 6 C 0.000000 7 H 3.907661 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996024 4.312492 2.486757 0.000000 11 C 3.755359 2.807623 4.706686 5.369455 4.616341 12 H 4.394549 3.011364 5.067976 5.909652 5.257994 13 H 4.483669 2.758091 4.910400 5.897496 5.390569 14 C 2.554466 4.616341 5.369455 4.706686 2.807623 15 H 2.828119 5.390569 5.897496 4.910400 2.758091 16 H 2.971240 5.257994 5.909652 5.067976 3.011364 17 O 4.983008 5.398122 7.032463 7.032463 5.398122 18 O 4.603828 5.048905 6.522612 6.522612 5.048905 19 S 3.950034 4.460694 5.964591 5.964591 4.460694 11 12 13 14 15 11 C 0.000000 12 H 1.109493 0.000000 13 H 1.109091 1.749580 0.000000 14 C 2.687709 3.350444 3.573536 0.000000 15 H 3.573536 4.362037 4.293648 1.109091 0.000000 16 H 3.350444 3.718596 4.362037 1.109493 1.749580 17 O 2.644770 2.715411 3.330571 2.644770 3.330571 18 O 2.638975 3.496963 2.741915 2.638975 2.741915 19 S 1.780633 2.430872 2.430976 1.780633 2.430976 16 17 18 19 16 H 0.000000 17 O 2.715411 0.000000 18 O 3.496963 2.490696 0.000000 19 S 2.430872 1.446494 1.445774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212373 0.6815208 0.6055134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803524183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100665319133 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055047 0.000009358 0.000266837 2 6 -0.000055046 -0.000009373 0.000266842 3 6 -0.000055368 0.000021868 -0.000068531 4 6 -0.000048624 -0.000009287 -0.000429381 5 6 -0.000048624 0.000009311 -0.000429366 6 6 -0.000055367 -0.000021865 -0.000068528 7 1 -0.000004380 0.000001935 -0.000006093 8 1 0.000005814 0.000003390 -0.000060722 9 1 0.000005815 -0.000003387 -0.000060717 10 1 -0.000004380 -0.000001935 -0.000006087 11 6 -0.000051655 -0.000033784 0.000528973 12 1 -0.000010478 -0.000022374 0.000082411 13 1 -0.000010227 0.000040361 0.000054404 14 6 -0.000051656 0.000033753 0.000528975 15 1 -0.000010225 -0.000040362 0.000054396 16 1 -0.000010480 0.000022363 0.000082411 17 8 -0.000595854 0.000000008 -0.000560490 18 8 0.000898950 0.000000022 -0.000252833 19 16 0.000156832 -0.000000002 0.000077498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898950 RMS 0.000218029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019805237 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82912 # 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 -0.734085 0.710033 -0.172402 2 6 0 -0.734067 -0.710041 -0.172444 3 6 0 -1.938141 -1.409592 -0.157535 4 6 0 -3.146666 -0.697804 -0.135027 5 6 0 -3.146683 0.697735 -0.134985 6 6 0 -1.938175 1.409553 -0.157451 7 1 0 -1.943888 -2.497964 -0.156607 8 1 0 -4.090003 -1.242413 -0.114730 9 1 0 -4.090034 1.242320 -0.114657 10 1 0 -1.943950 2.497926 -0.156460 11 6 0 0.615224 -1.344439 -0.152964 12 1 0 0.834580 -1.868709 -1.105928 13 1 0 0.685062 -2.140751 0.615981 14 6 0 0.615191 1.344463 -0.152885 15 1 0 0.685009 2.140731 0.616107 16 1 0 0.834534 1.868794 -1.105818 17 8 0 2.784597 0.000059 -0.844500 18 8 0 2.112875 -0.000020 1.553946 19 16 0 1.740692 0.000017 0.156850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 H 3.428574 2.158839 1.088388 2.165113 3.414626 8 H 3.882984 3.398391 2.158771 1.089448 2.157415 9 H 3.398391 3.882984 3.415423 2.157415 1.089448 10 H 2.158839 3.428574 3.907522 3.414626 2.165113 11 C 2.458021 1.491116 2.554200 3.817103 4.280507 12 H 3.159444 2.162072 2.966179 4.261923 4.835268 13 H 3.280624 2.163902 2.830921 4.162721 4.827341 14 C 1.491116 2.458021 3.755575 4.280507 3.817103 15 H 2.163902 3.280624 4.481543 4.827341 4.162721 16 H 2.162072 3.159444 4.397133 4.835268 4.261923 17 O 3.651972 3.651972 4.976272 6.014170 6.014170 18 O 3.404355 3.404355 4.618094 5.567972 5.567972 19 S 2.595582 2.595582 3.952169 4.945545 4.945545 6 7 8 9 10 6 C 0.000000 7 H 3.907522 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995889 4.312473 2.486759 0.000000 11 C 3.755575 2.807078 4.706488 5.369566 4.616616 12 H 4.397133 3.002841 5.062236 5.908717 5.262054 13 H 4.481543 2.763308 4.913471 5.897502 5.387549 14 C 2.554200 4.616616 5.369566 4.706488 2.807078 15 H 2.830921 5.387549 5.897503 4.913471 2.763308 16 H 2.966179 5.262053 5.908716 5.062236 3.002842 17 O 4.976272 5.391835 7.023989 7.023990 5.391835 18 O 4.618094 5.061922 6.542456 6.542456 5.061921 19 S 3.952169 4.462543 5.967780 5.967780 4.462543 11 12 13 14 15 11 C 0.000000 12 H 1.109556 0.000000 13 H 1.109174 1.749667 0.000000 14 C 2.688902 3.358704 3.569699 0.000000 15 H 3.569700 4.366164 4.281482 1.109174 0.000000 16 H 3.358704 3.737503 4.366164 1.109556 1.749667 17 O 2.644254 2.713522 3.335284 2.644254 3.335284 18 O 2.638933 3.492989 2.738824 2.638933 2.738825 19 S 1.780513 2.430593 2.430646 1.780513 2.430646 16 17 18 19 16 H 0.000000 17 O 2.713522 0.000000 18 O 3.492989 2.490734 0.000000 19 S 2.430593 1.446527 1.445821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219466 0.6808931 0.6049043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440613552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100775657337 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051403 0.000009669 0.000249310 2 6 -0.000051404 -0.000009688 0.000249302 3 6 -0.000048935 0.000021464 -0.000064602 4 6 -0.000039267 -0.000009184 -0.000401800 5 6 -0.000039267 0.000009206 -0.000401821 6 6 -0.000048936 -0.000021462 -0.000064611 7 1 -0.000003860 0.000001903 -0.000005729 8 1 0.000006746 0.000003372 -0.000056729 9 1 0.000006745 -0.000003367 -0.000056735 10 1 -0.000003861 -0.000001903 -0.000005736 11 6 -0.000047394 -0.000030994 0.000497488 12 1 -0.000010016 -0.000019760 0.000079286 13 1 -0.000009607 0.000039591 0.000049657 14 6 -0.000047395 0.000030961 0.000497490 15 1 -0.000009609 -0.000039598 0.000049662 16 1 -0.000010013 0.000019764 0.000079289 17 8 -0.000571881 0.000000010 -0.000515742 18 8 0.000836019 0.000000011 -0.000250659 19 16 0.000143337 0.000000003 0.000072681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836019 RMS 0.000204360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021278146 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07342 # 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 -0.735020 0.709983 -0.166254 2 6 0 -0.735002 -0.709991 -0.166296 3 6 0 -1.939237 -1.409523 -0.159139 4 6 0 -3.147889 -0.697818 -0.144923 5 6 0 -3.147906 0.697749 -0.144882 6 6 0 -1.939272 1.409485 -0.159056 7 1 0 -1.944943 -2.497900 -0.158308 8 1 0 -4.091344 -1.242428 -0.131281 9 1 0 -4.091374 1.242335 -0.131208 10 1 0 -1.945004 2.497862 -0.158161 11 6 0 0.613826 -1.345007 -0.140678 12 1 0 0.832852 -1.878134 -1.088861 13 1 0 0.682478 -2.134528 0.635458 14 6 0 0.613793 1.345030 -0.140599 15 1 0 0.682425 2.134507 0.635584 16 1 0 0.832806 1.878219 -1.088750 17 8 0 2.774872 0.000059 -0.854937 18 8 0 2.128613 -0.000020 1.550532 19 16 0 1.741598 0.000017 0.157422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402699 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402699 7 H 3.428482 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157440 9 H 3.398491 3.883045 3.415381 2.157440 1.089447 10 H 2.158851 3.428482 3.907390 3.414597 2.165077 11 C 2.458256 1.491053 2.553945 3.816984 4.280595 12 H 3.163506 2.161909 2.961158 4.257988 4.834532 13 H 3.277695 2.163646 2.833797 4.164713 4.827272 14 C 1.491053 2.458256 3.755779 4.280595 3.816984 15 H 2.163646 3.277695 4.479380 4.827272 4.164713 16 H 2.161909 3.163507 4.399733 4.834532 4.257988 17 O 3.646590 3.646590 4.969294 6.005851 6.005851 18 O 3.413481 3.413481 4.632179 5.585961 5.585961 19 S 2.596624 2.596624 3.954183 4.948279 4.948279 6 7 8 9 10 6 C 0.000000 7 H 3.907390 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995762 4.312455 2.486761 0.000000 11 C 3.755779 2.806559 4.706297 5.369668 4.616878 12 H 4.399732 2.994359 5.056559 5.907828 5.266120 13 H 4.479381 2.768653 4.916615 5.897511 5.384471 14 C 2.553945 4.616878 5.369668 4.706297 2.806559 15 H 2.833797 5.384471 5.897511 4.916615 2.768653 16 H 2.961158 5.266121 5.907828 5.056559 2.994358 17 O 4.969294 5.385327 7.015153 7.015153 5.385327 18 O 4.632179 5.074780 6.562007 6.562007 5.074781 19 S 3.954183 4.464287 5.970781 5.970781 4.464287 11 12 13 14 15 11 C 0.000000 12 H 1.109616 0.000000 13 H 1.109253 1.749750 0.000000 14 C 2.690038 3.366894 3.565713 0.000000 15 H 3.565713 4.370083 4.269035 1.109253 0.000000 16 H 3.366894 3.756352 4.370083 1.109616 1.749750 17 O 2.643764 2.711784 3.340038 2.643764 3.340038 18 O 2.638894 3.488940 2.735835 2.638894 2.735835 19 S 1.780400 2.430327 2.430336 1.780400 2.430336 16 17 18 19 16 H 0.000000 17 O 2.711784 0.000000 18 O 3.488940 2.490769 0.000000 19 S 2.430327 1.446557 1.445868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226076 0.6803022 0.6043309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098787931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100878920923 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047915 0.000009990 0.000232184 2 6 -0.000047913 -0.000010001 0.000232199 3 6 -0.000042924 0.000021090 -0.000060669 4 6 -0.000030698 -0.000009070 -0.000374800 5 6 -0.000030699 0.000009091 -0.000374778 6 6 -0.000042921 -0.000021086 -0.000060662 7 1 -0.000003378 0.000001873 -0.000005378 8 1 0.000007591 0.000003351 -0.000052833 9 1 0.000007593 -0.000003349 -0.000052825 10 1 -0.000003377 -0.000001873 -0.000005372 11 6 -0.000043242 -0.000028332 0.000466275 12 1 -0.000009570 -0.000017196 0.000076134 13 1 -0.000008998 0.000038768 0.000044974 14 6 -0.000043243 0.000028306 0.000466277 15 1 -0.000008995 -0.000038768 0.000044964 16 1 -0.000009573 0.000017182 0.000076135 17 8 -0.000547061 0.000000007 -0.000472272 18 8 0.000774535 0.000000023 -0.000247498 19 16 0.000130789 -0.000000005 0.000067944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774535 RMS 0.000190948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022924445 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31773 # 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 -0.735934 0.709935 -0.160123 2 6 0 -0.735917 -0.709944 -0.160165 3 6 0 -1.940258 -1.409459 -0.160751 4 6 0 -3.148978 -0.697830 -0.154806 5 6 0 -3.148995 0.697762 -0.154764 6 6 0 -1.940293 1.409421 -0.160667 7 1 0 -1.945923 -2.497840 -0.160015 8 1 0 -4.092504 -1.242441 -0.147798 9 1 0 -4.092535 1.242349 -0.147724 10 1 0 -1.945984 2.497802 -0.159867 11 6 0 0.612439 -1.345545 -0.128355 12 1 0 0.831155 -1.887525 -1.071642 13 1 0 0.679900 -2.128165 0.654950 14 6 0 0.612406 1.345567 -0.128276 15 1 0 0.679848 2.128143 0.655075 16 1 0 0.831109 1.887609 -1.071532 17 8 0 2.764960 0.000059 -0.865270 18 8 0 2.144259 -0.000019 1.546954 19 16 0 1.742446 0.000017 0.157991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 H 3.428396 2.158863 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158863 3.428396 3.907265 3.414570 2.165042 11 C 2.458479 1.490994 2.553703 3.816870 4.280676 12 H 3.167561 2.161760 2.956181 4.254107 4.833837 13 H 3.274713 2.163401 2.836747 4.166758 4.827209 14 C 1.490994 2.458479 3.755971 4.280676 3.816870 15 H 2.163401 3.274713 4.477182 4.827209 4.166758 16 H 2.161759 3.167560 4.402346 4.833837 4.254107 17 O 3.641074 3.641074 4.962073 5.997206 5.997206 18 O 3.422523 3.422523 4.646080 5.603685 5.603685 19 S 2.597605 2.597605 3.956075 4.950845 4.950845 6 7 8 9 10 6 C 0.000000 7 H 3.907265 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995643 4.312437 2.486763 0.000000 11 C 3.755971 2.806065 4.706113 5.369763 4.617124 12 H 4.402346 2.985919 5.050945 5.906985 5.270193 13 H 4.477182 2.774126 4.919833 5.897524 5.381335 14 C 2.553703 4.617124 5.369763 4.706113 2.806065 15 H 2.836747 5.381335 5.897524 4.919833 2.774125 16 H 2.956181 5.270193 5.906984 5.050945 2.985919 17 O 4.962073 5.378597 7.005955 7.005955 5.378597 18 O 4.646080 5.087479 6.581263 6.581262 5.087478 19 S 3.956075 4.465924 5.973596 5.973596 4.465924 11 12 13 14 15 11 C 0.000000 12 H 1.109672 0.000000 13 H 1.109329 1.749830 0.000000 14 C 2.691112 3.375008 3.561575 0.000000 15 H 3.561575 4.373790 4.256308 1.109329 0.000000 16 H 3.375008 3.775134 4.373790 1.109672 1.749830 17 O 2.643302 2.710197 3.344829 2.643302 3.344829 18 O 2.638858 3.484820 2.732951 2.638858 2.732951 19 S 1.780294 2.430075 2.430047 1.780294 2.430047 16 17 18 19 16 H 0.000000 17 O 2.710197 0.000000 18 O 3.484820 2.490802 0.000000 19 S 2.430075 1.446582 1.445916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232217 0.6797481 0.6037932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778045126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100975228588 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044530 0.000010226 0.000215493 2 6 -0.000044531 -0.000010243 0.000215471 3 6 -0.000037418 0.000020736 -0.000056721 4 6 -0.000022844 -0.000009025 -0.000348266 5 6 -0.000022844 0.000009045 -0.000348284 6 6 -0.000037420 -0.000020734 -0.000056732 7 1 -0.000002931 0.000001845 -0.000005015 8 1 0.000008355 0.000003336 -0.000049002 9 1 0.000008354 -0.000003331 -0.000049012 10 1 -0.000002932 -0.000001844 -0.000005022 11 6 -0.000039201 -0.000025829 0.000435328 12 1 -0.000009149 -0.000014649 0.000072950 13 1 -0.000008390 0.000037880 0.000040326 14 6 -0.000039200 0.000025799 0.000435330 15 1 -0.000008391 -0.000037885 0.000040333 16 1 -0.000009148 0.000014654 0.000072951 17 8 -0.000521362 0.000000006 -0.000430087 18 8 0.000714467 0.000000007 -0.000243362 19 16 0.000119114 0.000000008 0.000063321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714467 RMS 0.000177783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024774481 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56203 # 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 -0.736828 0.709891 -0.154008 2 6 0 -0.736810 -0.709900 -0.154050 3 6 0 -1.941203 -1.409398 -0.162368 4 6 0 -3.149935 -0.697843 -0.164673 5 6 0 -3.149953 0.697775 -0.164632 6 6 0 -1.941238 1.409360 -0.162285 7 1 0 -1.946828 -2.497784 -0.161725 8 1 0 -4.093486 -1.242454 -0.164280 9 1 0 -4.093517 1.242363 -0.164208 10 1 0 -1.946890 2.497746 -0.161579 11 6 0 0.611063 -1.346051 -0.115998 12 1 0 0.829488 -1.896878 -1.054276 13 1 0 0.677332 -2.121663 0.674450 14 6 0 0.611030 1.346073 -0.115918 15 1 0 0.677279 2.121640 0.674576 16 1 0 0.829442 1.896961 -1.054164 17 8 0 2.754864 0.000060 -0.875497 18 8 0 2.159811 -0.000019 1.543213 19 16 0 1.743235 0.000017 0.158557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402623 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 H 3.428314 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428314 3.907149 3.414545 2.165009 11 C 2.458689 1.490939 2.553473 3.816759 4.280751 12 H 3.171604 2.161623 2.951249 4.250281 4.833181 13 H 3.271679 2.163166 2.839773 4.168857 4.827152 14 C 1.490939 2.458689 3.756152 4.280751 3.816759 15 H 2.163166 3.271679 4.474948 4.827152 4.168857 16 H 2.161623 3.171604 4.404973 4.833181 4.250281 17 O 3.635425 3.635425 4.954611 5.988238 5.988238 18 O 3.431479 3.431479 4.659794 5.621143 5.621143 19 S 2.598524 2.598524 3.957844 4.953241 4.953241 6 7 8 9 10 6 C 0.000000 7 H 3.907149 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484816 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 C 3.756152 2.805599 4.705937 5.369849 4.617356 12 H 4.404972 2.977528 5.045398 5.906186 5.274268 13 H 4.474948 2.779725 4.923127 5.897543 5.378143 14 C 2.553473 4.617356 5.369849 4.705937 2.805599 15 H 2.839773 5.378143 5.897543 4.923127 2.779726 16 H 2.951249 5.274268 5.906186 5.045398 2.977527 17 O 4.954611 5.371648 6.996397 6.996397 5.371648 18 O 4.659794 5.100013 6.600220 6.600221 5.100014 19 S 3.957844 4.467455 5.976225 5.976225 4.467455 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 H 1.109402 1.749907 0.000000 14 C 2.692125 3.383042 3.557284 0.000000 15 H 3.557284 4.377279 4.243303 1.109402 0.000000 16 H 3.383042 3.793838 4.377280 1.109723 1.749907 17 O 2.642865 2.708764 3.349654 2.642865 3.349654 18 O 2.638827 3.480630 2.730177 2.638827 2.730177 19 S 1.780195 2.429836 2.429778 1.780195 2.429778 16 17 18 19 16 H 0.000000 17 O 2.708764 0.000000 18 O 3.480629 2.490833 0.000000 19 S 2.429836 1.446604 1.445963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237900 0.6792307 0.6032910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478349250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101064692624 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041313 0.000010486 0.000199140 2 6 -0.000041311 -0.000010495 0.000199159 3 6 -0.000032302 0.000020406 -0.000052785 4 6 -0.000015742 -0.000008952 -0.000322254 5 6 -0.000015742 0.000008971 -0.000322234 6 6 -0.000032298 -0.000020403 -0.000052783 7 1 -0.000002519 0.000001819 -0.000004669 8 1 0.000009038 0.000003318 -0.000045266 9 1 0.000009040 -0.000003316 -0.000045257 10 1 -0.000002518 -0.000001819 -0.000004662 11 6 -0.000035249 -0.000023452 0.000404634 12 1 -0.000008745 -0.000012159 0.000069734 13 1 -0.000007794 0.000036939 0.000035747 14 6 -0.000035250 0.000023431 0.000404635 15 1 -0.000007792 -0.000036940 0.000035737 16 1 -0.000008747 0.000012146 0.000069736 17 8 -0.000494878 0.000000007 -0.000389084 18 8 0.000655758 0.000000024 -0.000238330 19 16 0.000108363 -0.000000010 0.000058802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655758 RMS 0.000164853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026882004 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80634 # 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 -0.737700 0.709849 -0.147907 2 6 0 -0.737682 -0.709858 -0.147949 3 6 0 -1.942073 -1.409342 -0.163992 4 6 0 -3.150760 -0.697854 -0.174527 5 6 0 -3.150777 0.697787 -0.174486 6 6 0 -1.942107 1.409304 -0.163909 7 1 0 -1.947660 -2.497732 -0.163441 8 1 0 -4.094290 -1.242465 -0.180732 9 1 0 -4.094320 1.242375 -0.180658 10 1 0 -1.947721 2.497693 -0.163294 11 6 0 0.609697 -1.346526 -0.103608 12 1 0 0.827851 -1.906186 -1.036763 13 1 0 0.674773 -2.115023 0.693953 14 6 0 0.609664 1.346547 -0.103528 15 1 0 0.674721 2.114999 0.694077 16 1 0 0.827804 1.906267 -1.036652 17 8 0 2.744583 0.000060 -0.885617 18 8 0 2.175267 -0.000019 1.539310 19 16 0 1.743965 0.000017 0.159119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164979 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907039 3.414521 2.164979 11 C 2.458886 1.490887 2.553257 3.816654 4.280819 12 H 3.175634 2.161501 2.946364 4.246512 4.832565 13 H 3.268594 2.162942 2.842875 4.171010 4.827103 14 C 1.490887 2.458886 3.756320 4.280819 3.816654 15 H 2.162942 3.268594 4.472680 4.827103 4.171010 16 H 2.161501 3.175634 4.407609 4.832564 4.246512 17 O 3.629644 3.629644 4.946908 5.978947 5.978947 18 O 3.440347 3.440347 4.673319 5.638331 5.638331 19 S 2.599382 2.599382 3.959491 4.955469 4.955469 6 7 8 9 10 6 C 0.000000 7 H 3.907039 0.000000 8 H 3.415267 2.486767 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486767 0.000000 11 C 3.756320 2.805161 4.705770 5.369928 4.617573 12 H 4.407609 2.969188 5.039919 5.905432 5.278343 13 H 4.472680 2.785452 4.926499 5.897569 5.374895 14 C 2.553257 4.617573 5.369928 4.705770 2.805161 15 H 2.842875 5.374895 5.897569 4.926498 2.785452 16 H 2.946364 5.278343 5.905431 5.039919 2.969188 17 O 4.946909 5.364480 6.986481 6.986481 5.364480 18 O 4.673319 5.112382 6.618878 6.618878 5.112382 19 S 3.959491 4.468880 5.978668 5.978668 4.468879 11 12 13 14 15 11 C 0.000000 12 H 1.109770 0.000000 13 H 1.109470 1.749979 0.000000 14 C 2.693073 3.390989 3.552841 0.000000 15 H 3.552842 4.380546 4.230021 1.109470 0.000000 16 H 3.390989 3.812454 4.380546 1.109770 1.749979 17 O 2.642456 2.707487 3.354509 2.642455 3.354509 18 O 2.638800 3.476372 2.727518 2.638800 2.727518 19 S 1.780103 2.429611 2.429529 1.780103 2.429529 16 17 18 19 16 H 0.000000 17 O 2.707487 0.000000 18 O 3.476372 2.490862 0.000000 19 S 2.429611 1.446621 1.446011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243135 0.6787500 0.6028243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199698829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101147418764 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038222 0.000010698 0.000183169 2 6 -0.000038223 -0.000010713 0.000183155 3 6 -0.000027613 0.000020097 -0.000048853 4 6 -0.000009342 -0.000008904 -0.000296658 5 6 -0.000009342 0.000008921 -0.000296680 6 6 -0.000027615 -0.000020095 -0.000048854 7 1 -0.000002139 0.000001794 -0.000004306 8 1 0.000009646 0.000003304 -0.000041583 9 1 0.000009644 -0.000003300 -0.000041591 10 1 -0.000002140 -0.000001794 -0.000004313 11 6 -0.000031416 -0.000021241 0.000374195 12 1 -0.000008362 -0.000009687 0.000066483 13 1 -0.000007197 0.000035934 0.000031206 14 6 -0.000031416 0.000021216 0.000374197 15 1 -0.000007197 -0.000035938 0.000031211 16 1 -0.000008362 0.000009691 0.000066483 17 8 -0.000467609 0.000000002 -0.000349249 18 8 0.000598387 0.000000006 -0.000232328 19 16 0.000098518 0.000000009 0.000054317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598387 RMS 0.000152148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029294729 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05064 # 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 -0.738550 0.709810 -0.141819 2 6 0 -0.738533 -0.709820 -0.141861 3 6 0 -1.942866 -1.409289 -0.165620 4 6 0 -3.151453 -0.697865 -0.184366 5 6 0 -3.151470 0.697799 -0.184325 6 6 0 -1.942901 1.409252 -0.165537 7 1 0 -1.948417 -2.497683 -0.165160 8 1 0 -4.094915 -1.242476 -0.197150 9 1 0 -4.094946 1.242387 -0.197077 10 1 0 -1.948478 2.497645 -0.165013 11 6 0 0.608343 -1.346968 -0.091188 12 1 0 0.826241 -1.915445 -1.019110 13 1 0 0.672226 -2.108246 0.713451 14 6 0 0.608310 1.346989 -0.091108 15 1 0 0.672174 2.108220 0.713576 16 1 0 0.826194 1.915526 -1.018997 17 8 0 2.734121 0.000060 -0.895627 18 8 0 2.190622 -0.000019 1.535243 19 16 0 1.744636 0.000017 0.159678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 C 2.459069 1.490839 2.553056 3.816554 4.280881 12 H 3.179650 2.161392 2.941529 4.242799 4.831986 13 H 3.265458 2.162729 2.846052 4.173221 4.827063 14 C 1.490839 2.459069 3.756477 4.280881 3.816554 15 H 2.162729 3.265458 4.470380 4.827063 4.173221 16 H 2.161392 3.179650 4.410254 4.831987 4.242799 17 O 3.623730 3.623730 4.938966 5.969336 5.969336 18 O 3.449123 3.449123 4.686652 5.655247 5.655247 19 S 2.600177 2.600177 3.961014 4.957529 4.957529 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995327 4.312392 2.486770 0.000000 11 C 3.756477 2.804753 4.705612 5.370000 4.617774 12 H 4.410254 2.960905 5.034509 5.904720 5.282415 13 H 4.470380 2.791305 4.929948 5.897604 5.371594 14 C 2.553056 4.617774 5.370000 4.705612 2.804753 15 H 2.846052 5.371593 5.897604 4.929948 2.791306 16 H 2.941529 5.282415 5.904720 5.034509 2.960904 17 O 4.938966 5.357095 6.976210 6.976210 5.357095 18 O 4.686652 5.124582 6.637234 6.637234 5.124583 19 S 3.961015 4.470197 5.980926 5.980926 4.470197 11 12 13 14 15 11 C 0.000000 12 H 1.109813 0.000000 13 H 1.109535 1.750046 0.000000 14 C 2.693957 3.398846 3.548246 0.000000 15 H 3.548246 4.383586 4.216467 1.109535 0.000000 16 H 3.398846 3.830971 4.383586 1.109813 1.750046 17 O 2.642071 2.706366 3.359390 2.642071 3.359390 18 O 2.638780 3.472048 2.724976 2.638780 2.724976 19 S 1.780018 2.429401 2.429300 1.780018 2.429300 16 17 18 19 16 H 0.000000 17 O 2.706366 0.000000 18 O 3.472048 2.490888 0.000000 19 S 2.429401 1.446634 1.446058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247934 0.6783057 0.6023931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942076104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101223506030 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035312 0.000010965 0.000167489 2 6 -0.000035311 -0.000010973 0.000167499 3 6 -0.000023264 0.000019812 -0.000044918 4 6 -0.000003669 -0.000008795 -0.000271535 5 6 -0.000003669 0.000008811 -0.000271513 6 6 -0.000023261 -0.000019810 -0.000044919 7 1 -0.000001796 0.000001771 -0.000003959 8 1 0.000010175 0.000003288 -0.000037987 9 1 0.000010177 -0.000003286 -0.000037980 10 1 -0.000001795 -0.000001771 -0.000003951 11 6 -0.000027667 -0.000019165 0.000343989 12 1 -0.000007994 -0.000007275 0.000063198 13 1 -0.000006611 0.000034872 0.000026732 14 6 -0.000027668 0.000019145 0.000343989 15 1 -0.000006609 -0.000034872 0.000026723 16 1 -0.000007995 0.000007263 0.000063199 17 8 -0.000439539 0.000000007 -0.000310559 18 8 0.000542309 0.000000023 -0.000225406 19 16 0.000089499 -0.000000011 0.000049909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542309 RMS 0.000139654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032088463 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29495 # 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 -0.739379 0.709774 -0.135744 2 6 0 -0.739361 -0.709784 -0.135786 3 6 0 -1.943583 -1.409241 -0.167252 4 6 0 -3.152014 -0.697875 -0.194191 5 6 0 -3.152031 0.697809 -0.194150 6 6 0 -1.943618 1.409203 -0.167169 7 1 0 -1.949099 -2.497638 -0.166882 8 1 0 -4.095364 -1.242486 -0.213540 9 1 0 -4.095394 1.242398 -0.213466 10 1 0 -1.949160 2.497600 -0.166734 11 6 0 0.607000 -1.347377 -0.078739 12 1 0 0.824658 -1.924651 -1.001319 13 1 0 0.669692 -2.101334 0.732939 14 6 0 0.606967 1.347396 -0.078660 15 1 0 0.669640 2.101307 0.733063 16 1 0 0.824610 1.924730 -1.001206 17 8 0 2.723479 0.000060 -0.905526 18 8 0 2.205876 -0.000018 1.531014 19 16 0 1.745249 0.000017 0.160233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415203 2.157544 1.089442 10 H 2.158901 3.428102 3.906845 3.414479 2.164924 11 C 2.459239 1.490795 2.552869 3.816460 4.280937 12 H 3.183649 2.161297 2.936745 4.239145 4.831446 13 H 3.262271 2.162527 2.849306 4.175488 4.827034 14 C 1.490795 2.459239 3.756622 4.280937 3.816460 15 H 2.162527 3.262272 4.468048 4.827034 4.175488 16 H 2.161297 3.183649 4.412905 4.831446 4.239145 17 O 3.617684 3.617684 4.930785 5.959406 5.959406 18 O 3.457804 3.457804 4.699791 5.671889 5.671889 19 S 2.600909 2.600909 3.962415 4.959420 4.959420 6 7 8 9 10 6 C 0.000000 7 H 3.906845 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312380 2.484883 0.000000 10 H 1.088411 4.995237 4.312380 2.486772 0.000000 11 C 3.756622 2.804374 4.705465 5.370065 4.617959 12 H 4.412906 2.952681 5.029171 5.904051 5.286483 13 H 4.468048 2.797284 4.933477 5.897649 5.368239 14 C 2.552869 4.617959 5.370065 4.705465 2.804374 15 H 2.849306 5.368239 5.897650 4.933477 2.797284 16 H 2.936745 5.286482 5.904051 5.029171 2.952682 17 O 4.930786 5.349493 6.965585 6.965585 5.349493 18 O 4.699790 5.136611 6.655285 6.655285 5.136611 19 S 3.962415 4.471408 5.982999 5.982998 4.471408 11 12 13 14 15 11 C 0.000000 12 H 1.109852 0.000000 13 H 1.109596 1.750109 0.000000 14 C 2.694773 3.406608 3.543497 0.000000 15 H 3.543497 4.386393 4.202641 1.109596 0.000000 16 H 3.406608 3.849380 4.386393 1.109852 1.750109 17 O 2.641712 2.705404 3.364293 2.641712 3.364293 18 O 2.638766 3.467663 2.722557 2.638766 2.722557 19 S 1.779940 2.429205 2.429092 1.779940 2.429092 16 17 18 19 16 H 0.000000 17 O 2.705404 0.000000 18 O 3.467663 2.490912 0.000000 19 S 2.429205 1.446644 1.446104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252305 0.6778979 0.6019972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705451501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101293046515 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032529 0.000011187 0.000152141 2 6 -0.000032529 -0.000011199 0.000152134 3 6 -0.000019331 0.000019549 -0.000041009 4 6 0.000001340 -0.000008715 -0.000246775 5 6 0.000001340 0.000008729 -0.000246796 6 6 -0.000019333 -0.000019547 -0.000041009 7 1 -0.000001481 0.000001751 -0.000003597 8 1 0.000010637 0.000003276 -0.000034433 9 1 0.000010635 -0.000003273 -0.000034439 10 1 -0.000001483 -0.000001751 -0.000003604 11 6 -0.000024016 -0.000017243 0.000313998 12 1 -0.000007643 -0.000004887 0.000059879 13 1 -0.000006028 0.000033749 0.000022299 14 6 -0.000024015 0.000017221 0.000313999 15 1 -0.000006027 -0.000033752 0.000022304 16 1 -0.000007642 0.000004891 0.000059879 17 8 -0.000410703 0.000000000 -0.000272966 18 8 0.000487453 0.000000003 -0.000217649 19 16 0.000081357 0.000000010 0.000045643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487453 RMS 0.000127365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035368488 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53925 # 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 -0.740185 0.709741 -0.129679 2 6 0 -0.740167 -0.709751 -0.129721 3 6 0 -1.944223 -1.409197 -0.168887 4 6 0 -3.152443 -0.697884 -0.204002 5 6 0 -3.152460 0.697819 -0.203961 6 6 0 -1.944258 1.409159 -0.168804 7 1 0 -1.949707 -2.497596 -0.168604 8 1 0 -4.095635 -1.242494 -0.229899 9 1 0 -4.095666 1.242408 -0.229826 10 1 0 -1.949768 2.497559 -0.168457 11 6 0 0.605670 -1.347751 -0.066266 12 1 0 0.823101 -1.933796 -0.983394 13 1 0 0.667173 -2.094288 0.752410 14 6 0 0.605637 1.347770 -0.066186 15 1 0 0.667121 2.094260 0.752534 16 1 0 0.823054 1.933875 -0.983279 17 8 0 2.712658 0.000060 -0.915313 18 8 0 2.221025 -0.000018 1.526623 19 16 0 1.745803 0.000017 0.160784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 C 2.459394 1.490754 2.552697 3.816374 4.280988 12 H 3.187629 2.161215 2.932015 4.235549 4.830942 13 H 3.259036 2.162338 2.852635 4.177814 4.827018 14 C 1.490754 2.459394 3.756754 4.280988 3.816374 15 H 2.162338 3.259036 4.465685 4.827018 4.177814 16 H 2.161215 3.187629 4.415561 4.830942 4.235549 17 O 3.611508 3.611508 4.922367 5.949159 5.949159 18 O 3.466390 3.466390 4.712731 5.688254 5.688254 19 S 2.601578 2.601578 3.963692 4.961143 4.961143 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 C 3.756754 2.804027 4.705329 5.370124 4.618129 12 H 4.415561 2.944523 5.023905 5.903423 5.290542 13 H 4.465686 2.803388 4.937086 5.897708 5.364833 14 C 2.552697 4.618129 5.370124 4.705329 2.804027 15 H 2.852635 5.364833 5.897707 4.937086 2.803388 16 H 2.932015 5.290542 5.903423 5.023905 2.944523 17 O 4.922367 5.341677 6.954609 6.954609 5.341677 18 O 4.712731 5.148466 6.673029 6.673029 5.148466 19 S 3.963692 4.472511 5.984886 5.984886 4.472512 11 12 13 14 15 11 C 0.000000 12 H 1.109887 0.000000 13 H 1.109653 1.750167 0.000000 14 C 2.695522 3.414270 3.538595 0.000000 15 H 3.538595 4.388965 4.188548 1.109653 0.000000 16 H 3.414270 3.867671 4.388965 1.109887 1.750167 17 O 2.641378 2.704600 3.369214 2.641378 3.369214 18 O 2.638760 3.463217 2.720263 2.638760 2.720263 19 S 1.779869 2.429023 2.428904 1.779869 2.428904 16 17 18 19 16 H 0.000000 17 O 2.704600 0.000000 18 O 3.463217 2.490934 0.000000 19 S 2.429023 1.446649 1.446150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256259 0.6775266 0.6016366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489847835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101356125364 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029886 0.000011401 0.000137046 2 6 -0.000029886 -0.000011408 0.000137050 3 6 -0.000015786 0.000019308 -0.000037097 4 6 0.000005689 -0.000008632 -0.000222427 5 6 0.000005689 0.000008646 -0.000222406 6 6 -0.000015784 -0.000019306 -0.000037098 7 1 -0.000001203 0.000001732 -0.000003258 8 1 0.000011023 0.000003262 -0.000030952 9 1 0.000011025 -0.000003260 -0.000030947 10 1 -0.000001201 -0.000001732 -0.000003253 11 6 -0.000020459 -0.000015480 0.000284207 12 1 -0.000007303 -0.000002561 0.000056522 13 1 -0.000005456 0.000032570 0.000017935 14 6 -0.000020461 0.000015465 0.000284208 15 1 -0.000005454 -0.000032569 0.000017926 16 1 -0.000007305 0.000002549 0.000056522 17 8 -0.000381019 0.000000005 -0.000236523 18 8 0.000433828 0.000000022 -0.000208912 19 16 0.000073949 -0.000000011 0.000041456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433828 RMS 0.000115267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039255693 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78356 # 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 -0.740968 0.709711 -0.123624 2 6 0 -0.740951 -0.709722 -0.123666 3 6 0 -1.944787 -1.409157 -0.170524 4 6 0 -3.152740 -0.697893 -0.213800 5 6 0 -3.152757 0.697828 -0.213758 6 6 0 -1.944821 1.409119 -0.170441 7 1 0 -1.950240 -2.497559 -0.170328 8 1 0 -4.095730 -1.242502 -0.246231 9 1 0 -4.095760 1.242416 -0.246157 10 1 0 -1.950301 2.497521 -0.170180 11 6 0 0.604351 -1.348091 -0.053768 12 1 0 0.821570 -1.942879 -0.965338 13 1 0 0.664670 -2.087110 0.771859 14 6 0 0.604318 1.348109 -0.053689 15 1 0 0.664619 2.087082 0.771981 16 1 0 0.821522 1.942955 -0.965224 17 8 0 2.701660 0.000060 -0.924984 18 8 0 2.236067 -0.000017 1.522069 19 16 0 1.746298 0.000017 0.161332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 H 3.427988 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427988 3.906682 3.414445 2.164878 11 C 2.459535 1.490717 2.552540 3.816294 4.281033 12 H 3.191588 2.161147 2.927339 4.232013 4.830474 13 H 3.255751 2.162160 2.856041 4.180200 4.827015 14 C 1.490717 2.459535 3.756874 4.281033 3.816294 15 H 2.162160 3.255752 4.463294 4.827015 4.180200 16 H 2.161147 3.191588 4.418220 4.830473 4.232013 17 O 3.605201 3.605201 4.913713 5.938596 5.938596 18 O 3.474876 3.474876 4.725472 5.704342 5.704341 19 S 2.602184 2.602184 3.964846 4.962698 4.962698 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 C 3.756874 2.803711 4.705204 5.370176 4.618283 12 H 4.418220 2.936433 5.018713 5.902835 5.294591 13 H 4.463294 2.809615 4.940777 5.897779 5.361377 14 C 2.552540 4.618283 5.370176 4.705204 2.803711 15 H 2.856041 5.361377 5.897780 4.940777 2.809615 16 H 2.927339 5.294591 5.902835 5.018713 2.936433 17 O 4.913713 5.333646 6.943283 6.943283 5.333646 18 O 4.725472 5.160144 6.690464 6.690464 5.160144 19 S 3.964846 4.473508 5.986589 5.986589 4.473508 11 12 13 14 15 11 C 0.000000 12 H 1.109917 0.000000 13 H 1.109706 1.750221 0.000000 14 C 2.696201 3.421827 3.533540 0.000000 15 H 3.533540 4.391297 4.174192 1.109706 0.000000 16 H 3.421827 3.885834 4.391297 1.109917 1.750221 17 O 2.641068 2.703956 3.374150 2.641068 3.374150 18 O 2.638762 3.458715 2.718099 2.638762 2.718099 19 S 1.779805 2.428857 2.428737 1.779805 2.428737 16 17 18 19 16 H 0.000000 17 O 2.703956 0.000000 18 O 3.458715 2.490953 0.000000 19 S 2.428857 1.446651 1.446195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259804 0.6771915 0.6013113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295234106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101412820477 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027377 0.000011602 0.000122198 2 6 -0.000027377 -0.000011612 0.000122196 3 6 -0.000012615 0.000019093 -0.000033198 4 6 0.000009394 -0.000008559 -0.000198387 5 6 0.000009393 0.000008570 -0.000198405 6 6 -0.000012617 -0.000019092 -0.000033199 7 1 -0.000000953 0.000001715 -0.000002902 8 1 0.000011344 0.000003252 -0.000027515 9 1 0.000011342 -0.000003250 -0.000027519 10 1 -0.000000954 -0.000001714 -0.000002906 11 6 -0.000016997 -0.000013876 0.000254606 12 1 -0.000006980 -0.000000263 0.000053128 13 1 -0.000004889 0.000031330 0.000013612 14 6 -0.000016996 0.000013859 0.000254605 15 1 -0.000004889 -0.000031332 0.000013618 16 1 -0.000006979 0.000000268 0.000053128 17 8 -0.000350537 -0.000000002 -0.000201139 18 8 0.000381374 0.000000001 -0.000199258 19 16 0.000067312 0.000000010 0.000037339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381374 RMS 0.000103355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043964630 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02786 # 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 -0.741730 0.709684 -0.117578 2 6 0 -0.741712 -0.709695 -0.117620 3 6 0 -1.945273 -1.409121 -0.172161 4 6 0 -3.152906 -0.697900 -0.223583 5 6 0 -3.152923 0.697836 -0.223542 6 6 0 -1.945308 1.409083 -0.172079 7 1 0 -1.950698 -2.497526 -0.172051 8 1 0 -4.095649 -1.242509 -0.262535 9 1 0 -4.095679 1.242424 -0.262462 10 1 0 -1.950759 2.497488 -0.171904 11 6 0 0.603044 -1.348396 -0.041250 12 1 0 0.820062 -1.951892 -0.947157 13 1 0 0.662185 -2.079803 0.791277 14 6 0 0.603011 1.348413 -0.041170 15 1 0 0.662134 2.079773 0.791400 16 1 0 0.820015 1.951968 -0.947041 17 8 0 2.690487 0.000061 -0.934540 18 8 0 2.250999 -0.000017 1.517354 19 16 0 1.746735 0.000017 0.161874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 C 2.459661 1.490685 2.552400 3.816222 4.281073 12 H 3.195525 2.161093 2.922721 4.228538 4.830040 13 H 3.252420 2.161994 2.859523 4.182645 4.827027 14 C 1.490685 2.459662 3.756981 4.281073 3.816222 15 H 2.161994 3.252419 4.460874 4.827027 4.182645 16 H 2.161093 3.195525 4.420879 4.830040 4.228538 17 O 3.598765 3.598765 4.904823 5.927719 5.927719 18 O 3.483260 3.483260 4.738010 5.720148 5.720148 19 S 2.602725 2.602725 3.965876 4.964085 4.964085 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995014 4.312348 2.486778 0.000000 11 C 3.756981 2.803428 4.705092 5.370222 4.618420 12 H 4.420879 2.928416 5.013596 5.902286 5.298627 13 H 4.460875 2.815964 4.944549 5.897867 5.357872 14 C 2.552400 4.618420 5.370222 4.705092 2.803428 15 H 2.859523 5.357872 5.897867 4.944549 2.815964 16 H 2.922721 5.298627 5.902286 5.013596 2.928416 17 O 4.904823 5.325404 6.931610 6.931610 5.325404 18 O 4.738010 5.171643 6.707587 6.707587 5.171644 19 S 3.965876 4.474397 5.988108 5.988108 4.474398 11 12 13 14 15 11 C 0.000000 12 H 1.109942 0.000000 13 H 1.109755 1.750268 0.000000 14 C 2.696809 3.429276 3.528334 0.000000 15 H 3.528334 4.393386 4.159576 1.109755 0.000000 16 H 3.429276 3.903859 4.393386 1.109942 1.750268 17 O 2.640781 2.703473 3.379096 2.640781 3.379096 18 O 2.638774 3.454158 2.716068 2.638774 2.716068 19 S 1.779748 2.428707 2.428589 1.779749 2.428589 16 17 18 19 16 H 0.000000 17 O 2.703473 0.000000 18 O 3.454158 2.490971 0.000000 19 S 2.428707 1.446649 1.446239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262946 0.6768927 0.6010212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121594579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101463202528 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025001 0.000011779 0.000107571 2 6 -0.000025000 -0.000011784 0.000107569 3 6 -0.000009832 0.000018897 -0.000029320 4 6 0.000012472 -0.000008486 -0.000174697 5 6 0.000012472 0.000008498 -0.000174682 6 6 -0.000009829 -0.000018896 -0.000029318 7 1 -0.000000736 0.000001699 -0.000002561 8 1 0.000011595 0.000003242 -0.000024133 9 1 0.000011596 -0.000003240 -0.000024131 10 1 -0.000000734 -0.000001699 -0.000002558 11 6 -0.000013617 -0.000012423 0.000225168 12 1 -0.000006665 0.000001972 0.000049696 13 1 -0.000004334 0.000030031 0.000009357 14 6 -0.000013618 0.000012411 0.000225174 15 1 -0.000004332 -0.000030031 0.000009348 16 1 -0.000006666 -0.000001983 0.000049696 17 8 -0.000319262 0.000000005 -0.000166781 18 8 0.000330039 0.000000019 -0.000188706 19 16 0.000061450 -0.000000011 0.000033306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330039 RMS 0.000091629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049787936 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27217 # 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 -0.742468 0.709660 -0.111539 2 6 0 -0.742451 -0.709672 -0.111581 3 6 0 -1.945683 -1.409089 -0.173799 4 6 0 -3.152941 -0.697907 -0.233353 5 6 0 -3.152958 0.697843 -0.233312 6 6 0 -1.945717 1.409051 -0.173716 7 1 0 -1.951081 -2.497496 -0.173774 8 1 0 -4.095391 -1.242515 -0.278815 9 1 0 -4.095422 1.242432 -0.278741 10 1 0 -1.951143 2.497459 -0.173626 11 6 0 0.601750 -1.348665 -0.028712 12 1 0 0.818579 -1.960832 -0.928853 13 1 0 0.659721 -2.072368 0.810661 14 6 0 0.601717 1.348681 -0.028633 15 1 0 0.659670 2.072336 0.810783 16 1 0 0.818531 1.960906 -0.928738 17 8 0 2.679141 0.000061 -0.943978 18 8 0 2.265819 -0.000017 1.512478 19 16 0 1.747113 0.000017 0.162413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 C 2.459773 1.490656 2.552276 3.816158 4.281108 12 H 3.199437 2.161053 2.918162 4.225123 4.829641 13 H 3.249041 2.161841 2.863080 4.185152 4.827055 14 C 1.490656 2.459773 3.757075 4.281108 3.816158 15 H 2.161841 3.249041 4.458429 4.827056 4.185152 16 H 2.161053 3.199437 4.423537 4.829641 4.225123 17 O 3.592200 3.592200 4.895700 5.916530 5.916530 18 O 3.491541 3.491541 4.750343 5.735671 5.735671 19 S 2.603201 2.603201 3.966782 4.965305 4.965305 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994955 4.312340 2.486780 0.000000 11 C 3.757075 2.803177 4.704992 5.370262 4.618541 12 H 4.423537 2.920475 5.008556 5.901775 5.302648 13 H 4.458428 2.822434 4.948404 5.897972 5.354320 14 C 2.552276 4.618541 5.370262 4.704992 2.803177 15 H 2.863080 5.354320 5.897972 4.948404 2.822434 16 H 2.918162 5.302648 5.901775 5.008556 2.920475 17 O 4.895700 5.316951 6.919591 6.919591 5.316951 18 O 4.750343 5.182962 6.724398 6.724398 5.182962 19 S 3.966782 4.475180 5.989443 5.989443 4.475180 11 12 13 14 15 11 C 0.000000 12 H 1.109963 0.000000 13 H 1.109799 1.750311 0.000000 14 C 2.697346 3.436612 3.522975 0.000000 15 H 3.522976 4.395228 4.144704 1.109799 0.000000 16 H 3.436612 3.921738 4.395228 1.109963 1.750311 17 O 2.640517 2.703150 3.384048 2.640517 3.384048 18 O 2.638796 3.449550 2.714173 2.638796 2.714173 19 S 1.779699 2.428572 2.428462 1.779699 2.428462 16 17 18 19 16 H 0.000000 17 O 2.703150 0.000000 18 O 3.449550 2.490986 0.000000 19 S 2.428572 1.446644 1.446282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265695 0.6766301 0.6007662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968947101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101507334808 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022764 0.000011957 0.000093147 2 6 -0.000022765 -0.000011965 0.000093147 3 6 -0.000007398 0.000018726 -0.000025454 4 6 0.000014922 -0.000008411 -0.000151265 5 6 0.000014922 0.000008419 -0.000151276 6 6 -0.000007400 -0.000018724 -0.000025461 7 1 -0.000000544 0.000001686 -0.000002224 8 1 0.000011785 0.000003233 -0.000020784 9 1 0.000011783 -0.000003232 -0.000020785 10 1 -0.000000546 -0.000001686 -0.000002227 11 6 -0.000010333 -0.000011154 0.000195881 12 1 -0.000006358 0.000004175 0.000046224 13 1 -0.000003787 0.000028673 0.000005145 14 6 -0.000010333 0.000011140 0.000195878 15 1 -0.000003787 -0.000028675 0.000005150 16 1 -0.000006357 -0.000004171 0.000046225 17 8 -0.000287143 -0.000000003 -0.000133461 18 8 0.000279835 -0.000000002 -0.000177121 19 16 0.000056270 0.000000013 0.000029261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287143 RMS 0.000080087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057178589 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51648 # 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 -0.743184 0.709640 -0.105506 2 6 0 -0.743166 -0.709651 -0.105548 3 6 0 -1.946015 -1.409061 -0.175436 4 6 0 -3.152844 -0.697912 -0.243109 5 6 0 -3.152861 0.697849 -0.243068 6 6 0 -1.946049 1.409024 -0.175353 7 1 0 -1.951390 -2.497471 -0.175494 8 1 0 -4.094959 -1.242521 -0.295069 9 1 0 -4.094989 1.242438 -0.294996 10 1 0 -1.951451 2.497433 -0.175347 11 6 0 0.600468 -1.348897 -0.016158 12 1 0 0.817118 -1.969694 -0.910433 13 1 0 0.657277 -2.064807 0.830004 14 6 0 0.600435 1.348913 -0.016078 15 1 0 0.657227 2.064774 0.830126 16 1 0 0.817070 1.969768 -0.910317 17 8 0 2.667624 0.000061 -0.953297 18 8 0 2.280524 -0.000017 1.507441 19 16 0 1.747432 0.000017 0.162947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 C 2.459870 1.490631 2.552169 3.816103 4.281138 12 H 3.203323 2.161026 2.913663 4.221770 4.829275 13 H 3.245617 2.161700 2.866713 4.187720 4.827102 14 C 1.490631 2.459870 3.757157 4.281138 3.816103 15 H 2.161700 3.245616 4.455957 4.827102 4.187720 16 H 2.161026 3.203323 4.426192 4.829275 4.221771 17 O 3.585507 3.585507 4.886344 5.905030 5.905030 18 O 3.499717 3.499717 4.762469 5.750910 5.750910 19 S 2.603613 2.603613 3.967563 4.966356 4.966356 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994904 4.312332 2.486782 0.000000 11 C 3.757157 2.802961 4.704906 5.370297 4.618646 12 H 4.426192 2.912614 5.003594 5.901300 5.306651 13 H 4.455958 2.829023 4.952342 5.898096 5.350723 14 C 2.552169 4.618646 5.370297 4.704906 2.802961 15 H 2.866713 5.350723 5.898095 4.952342 2.829023 16 H 2.913663 5.306652 5.901301 5.003594 2.912614 17 O 4.886344 5.308289 6.907228 6.907228 5.308289 18 O 4.762469 5.194097 6.740892 6.740893 5.194097 19 S 3.967563 4.475854 5.990593 5.990593 4.475854 11 12 13 14 15 11 C 0.000000 12 H 1.109979 0.000000 13 H 1.109839 1.750348 0.000000 14 C 2.697811 3.443831 3.517467 0.000000 15 H 3.517467 4.396822 4.129582 1.109839 0.000000 16 H 3.443832 3.939461 4.396822 1.109979 1.750348 17 O 2.640275 2.702988 3.389002 2.640275 3.389003 18 O 2.638829 3.444895 2.712418 2.638829 2.712418 19 S 1.779656 2.428454 2.428354 1.779656 2.428354 16 17 18 19 16 H 0.000000 17 O 2.702988 0.000000 18 O 3.444895 2.490999 0.000000 19 S 2.428454 1.446635 1.446323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268053 0.6764037 0.6005463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837228587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101545273082 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020643 0.000012090 0.000078884 2 6 -0.000020642 -0.000012093 0.000078882 3 6 -0.000005363 0.000018577 -0.000021619 4 6 0.000016781 -0.000008364 -0.000128113 5 6 0.000016780 0.000008373 -0.000128102 6 6 -0.000005359 -0.000018576 -0.000021611 7 1 -0.000000386 0.000001674 -0.000001888 8 1 0.000011905 0.000003225 -0.000017480 9 1 0.000011907 -0.000003224 -0.000017479 10 1 -0.000000385 -0.000001674 -0.000001886 11 6 -0.000007117 -0.000010029 0.000166724 12 1 -0.000006062 0.000006314 0.000042712 13 1 -0.000003250 0.000027261 0.000000998 14 6 -0.000007117 0.000010020 0.000166726 15 1 -0.000003249 -0.000027260 0.000000989 16 1 -0.000006064 -0.000006324 0.000042711 17 8 -0.000254230 0.000000003 -0.000101086 18 8 0.000230623 0.000000020 -0.000164737 19 16 0.000051871 -0.000000013 0.000025376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254230 RMS 0.000068754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066923038 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76078 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 -0.697456 0.732755 -0.667252 2 6 0 -0.697421 -0.732688 -0.667289 3 6 0 -1.846348 -1.414275 -0.077572 4 6 0 -2.895950 -0.725236 0.426608 5 6 0 -2.895988 0.725119 0.426649 6 6 0 -1.846426 1.414243 -0.077492 7 1 0 -1.828296 -2.504153 -0.077902 8 1 0 -3.763531 -1.231514 0.848671 9 1 0 -3.763597 1.231326 0.848741 10 1 0 -1.828436 2.504123 -0.077766 11 6 0 0.429364 -1.421813 -1.023618 12 1 0 1.142270 -1.089158 -1.772533 13 1 0 0.543893 -2.475833 -0.798492 14 6 0 0.429264 1.421974 -1.023558 15 1 0 0.543751 2.475976 -0.798346 16 1 0 1.142262 1.089390 -1.772408 17 8 0 3.084187 -0.000005 -0.202246 18 8 0 1.377181 -0.000004 1.724212 19 16 0 1.775460 -0.000030 0.359276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465442 0.000000 3 C 2.505476 1.460260 0.000000 4 C 2.855808 2.455645 1.353010 0.000000 5 C 2.455651 2.855800 2.435773 1.450355 0.000000 6 C 1.460266 2.505471 2.828518 2.435773 1.353008 7 H 3.479038 2.182738 1.090028 2.135173 3.438421 8 H 3.944261 3.456587 2.137035 1.089566 2.181547 9 H 3.456593 3.944253 3.396043 2.181546 1.089566 10 H 2.182740 3.479033 3.918439 3.438421 2.135171 11 C 2.457414 1.368032 2.464534 3.694061 4.215514 12 H 2.815245 2.175569 3.451149 4.612579 4.943231 13 H 3.442848 2.143976 2.712910 4.049442 4.855908 14 C 1.368019 2.457420 3.757340 4.215512 3.694051 15 H 2.143969 3.442849 4.622352 4.855905 4.049434 16 H 2.175573 2.815260 4.251187 4.943247 4.612592 17 O 3.879947 3.879904 5.130875 6.056687 6.056716 18 O 3.249639 3.249627 3.954456 4.524310 4.524317 19 S 2.775976 2.775926 3.912597 4.727846 4.727875 6 7 8 9 10 6 C 0.000000 7 H 3.918439 0.000000 8 H 3.396043 2.494651 0.000000 9 H 2.137034 4.307884 2.462840 0.000000 10 H 1.090028 5.008276 4.307884 2.494649 0.000000 11 C 3.757338 2.676353 4.595874 5.303377 4.626583 12 H 4.251175 3.701114 5.563979 6.026878 4.960746 13 H 4.622354 2.479381 4.776545 5.916999 5.563034 14 C 2.464522 4.626588 5.303374 4.595861 2.676337 15 H 2.712904 5.563033 5.916995 4.776536 2.479374 16 H 3.451163 4.960757 6.026895 5.563993 3.701125 17 O 5.130946 5.515316 7.036497 7.036540 5.515434 18 O 3.954475 4.448984 5.358182 5.358192 4.449017 19 S 3.912671 4.410081 5.695304 5.695346 4.410199 11 12 13 14 15 11 C 0.000000 12 H 1.086171 0.000000 13 H 1.083862 1.797130 0.000000 14 C 2.843787 2.715718 3.905981 0.000000 15 H 3.905969 3.743989 4.951809 1.083859 0.000000 16 H 2.715704 2.178548 3.743978 1.086165 1.797119 17 O 3.121582 2.724536 3.596989 3.121729 3.597171 18 O 3.235810 3.669968 3.631547 3.235863 3.631582 19 S 2.397047 2.476235 2.997796 2.397200 2.997966 16 17 18 19 16 H 0.000000 17 O 2.724567 0.000000 18 O 3.669921 2.573929 0.000000 19 S 2.476258 1.424104 1.421857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899100 0.6992574 0.6531825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4184065305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= 0.014231 0.000003 -0.026969 Rot= 0.999997 0.000003 -0.002401 -0.000001 Ang= 0.28 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) = 0.376840891249E-02 A.U. after 20 cycles NFock= 19 Conv=0.76D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-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 -0.000164295 0.000134757 -0.000144656 2 6 -0.000156100 -0.000137108 -0.000146764 3 6 0.000011764 -0.000134972 0.000079807 4 6 -0.000060043 0.000025731 0.000116389 5 6 -0.000061017 -0.000026300 0.000116695 6 6 0.000012718 0.000135385 0.000078379 7 1 -0.000014383 -0.000010764 0.000024715 8 1 -0.000000724 0.000009349 0.000013618 9 1 -0.000000680 -0.000009332 0.000013714 10 1 -0.000014301 0.000010831 0.000024917 11 6 -0.001484142 -0.001537429 -0.002362389 12 1 -0.000085827 -0.000109037 0.000235271 13 1 -0.000258302 -0.000145453 -0.000376674 14 6 -0.001473282 0.001536765 -0.002357429 15 1 -0.000259715 0.000147213 -0.000378012 16 1 -0.000086767 0.000108527 0.000232623 17 8 0.000433705 -0.000000490 -0.000401187 18 8 -0.000247229 -0.000001368 0.000984540 19 16 0.003908617 0.000003696 0.004246441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246441 RMS 0.000989012 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 = 0.000004118 at pt 20 Maximum DWI gradient std dev = 0.054299366 at pt 27 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 -0.696146 0.734908 -0.668833 2 6 0 -0.696109 -0.734843 -0.668873 3 6 0 -1.847346 -1.414816 -0.076545 4 6 0 -2.895768 -0.726017 0.427060 5 6 0 -2.895807 0.725900 0.427101 6 6 0 -1.847424 1.414785 -0.076468 7 1 0 -1.829159 -2.504790 -0.076493 8 1 0 -3.763766 -1.231166 0.849652 9 1 0 -3.763832 1.230978 0.849723 10 1 0 -1.829297 2.504760 -0.076355 11 6 0 0.417858 -1.430111 -1.036662 12 1 0 1.147646 -1.088550 -1.764342 13 1 0 0.527419 -2.486614 -0.821601 14 6 0 0.417778 1.430257 -1.036585 15 1 0 0.527279 2.486756 -0.821470 16 1 0 1.147616 1.088765 -1.764241 17 8 0 3.086215 -0.000007 -0.203947 18 8 0 1.376206 -0.000011 1.728691 19 16 0 1.783961 -0.000019 0.368541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469752 0.000000 3 C 2.509458 1.462383 0.000000 4 C 2.858955 2.457570 1.351759 0.000000 5 C 2.457572 2.858951 2.436308 1.451917 0.000000 6 C 1.462385 2.509457 2.829601 2.436308 1.351759 7 H 3.482848 2.183444 1.090125 2.134304 3.439288 8 H 3.947346 3.458725 2.136407 1.089578 2.182203 9 H 3.458727 3.947343 3.395750 2.182203 1.089578 10 H 2.183446 3.482847 3.919617 3.439288 2.134304 11 C 2.462440 1.363667 2.460326 3.690304 4.215609 12 H 2.815086 2.173612 3.453271 4.613336 4.944104 13 H 3.449444 2.142207 2.709865 4.046859 4.857776 14 C 1.363663 2.462441 3.761237 4.215609 3.690304 15 H 2.142204 3.449444 4.627745 4.857776 4.046858 16 H 2.173613 2.815084 4.252768 4.944107 4.613342 17 O 3.881041 3.880994 5.133999 6.058827 6.058858 18 O 3.253133 3.253119 3.956240 4.524499 4.524509 19 S 2.786969 2.786923 3.922517 4.736070 4.736097 6 7 8 9 10 6 C 0.000000 7 H 3.919617 0.000000 8 H 3.395751 2.494508 0.000000 9 H 2.136407 4.307760 2.462144 0.000000 10 H 1.090125 5.009550 4.307761 2.494507 0.000000 11 C 3.761237 2.669447 4.591703 5.303430 4.631965 12 H 4.252769 3.703503 5.565543 6.027948 4.962193 13 H 4.627745 2.471635 4.773208 5.918501 5.569858 14 C 2.460326 4.631965 5.303430 4.591702 2.669446 15 H 2.709864 5.569858 5.918502 4.773206 2.471633 16 H 3.453278 4.962189 6.027951 5.565551 3.703513 17 O 5.134071 5.518250 7.039039 7.039083 5.518369 18 O 3.956265 4.450502 5.357963 5.357976 4.450541 19 S 3.922583 4.418888 5.703023 5.703060 4.418991 11 12 13 14 15 11 C 0.000000 12 H 1.085713 0.000000 13 H 1.083723 1.796671 0.000000 14 C 2.860368 2.721530 3.924299 0.000000 15 H 3.924299 3.749223 4.973371 1.083723 0.000000 16 H 2.721517 2.177315 3.749207 1.085709 1.796667 17 O 3.139863 2.716213 3.621070 3.139984 3.621254 18 O 3.257421 3.665847 3.661642 3.257453 3.661695 19 S 2.426106 2.477698 3.029602 2.426216 3.029757 16 17 18 19 16 H 0.000000 17 O 2.716268 0.000000 18 O 3.665824 2.580547 0.000000 19 S 2.477730 1.422536 1.419955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745134 0.6972272 0.6517015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1103221666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 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) = 0.318127989607E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.08D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.93D-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 0.000052479 0.000357615 -0.000337229 2 6 0.000052136 -0.000357912 -0.000337535 3 6 -0.000141703 -0.000160169 0.000195355 4 6 -0.000024394 -0.000083684 0.000164249 5 6 -0.000024312 0.000083806 0.000164084 6 6 -0.000141546 0.000160076 0.000195202 7 1 -0.000020880 -0.000013896 0.000035844 8 1 -0.000002392 0.000010732 0.000024830 9 1 -0.000002393 -0.000010708 0.000024799 10 1 -0.000020857 0.000013883 0.000035798 11 6 -0.002755593 -0.002284441 -0.003676635 12 1 -0.000011604 -0.000082238 0.000244995 13 1 -0.000408184 -0.000217459 -0.000587513 14 6 -0.002754628 0.002283378 -0.003674647 15 1 -0.000407976 0.000217145 -0.000587318 16 1 -0.000011244 0.000081952 0.000244727 17 8 0.000712875 -0.000000196 -0.000608134 18 8 -0.000337589 -0.000000884 0.001652228 19 16 0.006247804 0.000003000 0.006826899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826899 RMS 0.001589330 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030186780 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 -0.695181 0.736726 -0.670334 2 6 0 -0.695144 -0.736662 -0.670376 3 6 0 -1.848267 -1.415263 -0.075659 4 6 0 -2.895667 -0.726644 0.427596 5 6 0 -2.895705 0.726527 0.427637 6 6 0 -1.848344 1.415232 -0.075583 7 1 0 -1.829960 -2.505314 -0.075035 8 1 0 -3.763902 -1.230850 0.850839 9 1 0 -3.763967 1.230663 0.850909 10 1 0 -1.830097 2.505284 -0.074898 11 6 0 0.406703 -1.438019 -1.049873 12 1 0 1.151697 -1.088840 -1.757674 13 1 0 0.509991 -2.497251 -0.846155 14 6 0 0.406626 1.438162 -1.049791 15 1 0 0.509857 2.497388 -0.846017 16 1 0 1.151668 1.089052 -1.757573 17 8 0 3.088236 -0.000007 -0.205582 18 8 0 1.375362 -0.000013 1.733378 19 16 0 1.792538 -0.000016 0.377949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512827 1.464199 0.000000 4 C 2.861649 2.459256 1.350744 0.000000 5 C 2.459258 2.861646 2.436740 1.453170 0.000000 6 C 1.464201 2.512826 2.830495 2.436740 1.350744 7 H 3.486105 2.184118 1.090205 2.133551 3.439955 8 H 3.949983 3.460576 2.135899 1.089583 2.182702 9 H 3.460578 3.949980 3.395491 2.182702 1.089583 10 H 2.184119 3.486104 3.920589 3.439955 2.133551 11 C 2.467329 1.360142 2.456521 3.687087 4.215945 12 H 2.815308 2.171882 3.454781 4.613865 4.944958 13 H 3.455714 2.140777 2.706610 4.044255 4.859430 14 C 1.360140 2.467329 3.765038 4.215945 3.687087 15 H 2.140774 3.455714 4.632822 4.859430 4.044255 16 H 2.171883 2.815305 4.254414 4.944960 4.613870 17 O 3.882398 3.882352 5.137012 6.061023 6.061054 18 O 3.256957 3.256944 3.958199 4.524903 4.524914 19 S 2.798291 2.798248 3.932447 4.744440 4.744466 6 7 8 9 10 6 C 0.000000 7 H 3.920589 0.000000 8 H 3.395492 2.494320 0.000000 9 H 2.135899 4.307584 2.461513 0.000000 10 H 1.090205 5.010598 4.307585 2.494319 0.000000 11 C 3.765039 2.663098 4.587980 5.303708 4.637185 12 H 4.254416 3.705126 5.566652 6.028976 4.963925 13 H 4.632823 2.463749 4.769666 5.919804 5.576397 14 C 2.456522 4.637184 5.303708 4.587980 2.663099 15 H 2.706611 5.576396 5.919805 4.769667 2.463751 16 H 3.454788 4.963921 6.028978 5.566660 3.705136 17 O 5.137083 5.521074 7.041504 7.041549 5.521192 18 O 3.958225 4.452077 5.357786 5.357800 4.452117 19 S 3.932510 4.427663 5.710744 5.710780 4.427763 11 12 13 14 15 11 C 0.000000 12 H 1.085323 0.000000 13 H 1.083578 1.796184 0.000000 14 C 2.876181 2.727997 3.942033 0.000000 15 H 3.942033 3.755544 4.994639 1.083578 0.000000 16 H 2.727984 2.177892 3.755529 1.085320 1.796181 17 O 3.157741 2.710116 3.646081 3.157855 3.646256 18 O 3.279124 3.663744 3.693110 3.279150 3.693155 19 S 2.455008 2.481351 3.062603 2.455107 3.062743 16 17 18 19 16 H 0.000000 17 O 2.710170 0.000000 18 O 3.663720 2.587180 0.000000 19 S 2.481378 1.421036 1.418176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592898 0.6951183 0.6502296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7983230830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.238067872755E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080980 0.000411520 -0.000429545 2 6 0.000080802 -0.000411890 -0.000429851 3 6 -0.000208823 -0.000147316 0.000221082 4 6 -0.000027916 -0.000103792 0.000216708 5 6 -0.000027847 0.000103928 0.000216532 6 6 -0.000208584 0.000147203 0.000220901 7 1 -0.000023001 -0.000012957 0.000043083 8 1 -0.000000782 0.000010523 0.000036505 9 1 -0.000000779 -0.000010495 0.000036468 10 1 -0.000022970 0.000012944 0.000043046 11 6 -0.003403138 -0.002601893 -0.004500726 12 1 -0.000007625 -0.000089858 0.000217910 13 1 -0.000514763 -0.000253045 -0.000739439 14 6 -0.003401931 0.002600875 -0.004499044 15 1 -0.000514617 0.000252965 -0.000739278 16 1 -0.000007612 0.000089769 0.000217907 17 8 0.000876623 -0.000000105 -0.000697740 18 8 -0.000336479 -0.000000712 0.002128151 19 16 0.007668462 0.000002337 0.008437330 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437330 RMS 0.001946725 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 = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016379975 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 -0.694550 0.738228 -0.671790 2 6 0 -0.694513 -0.738164 -0.671833 3 6 0 -1.849132 -1.415599 -0.074912 4 6 0 -2.895644 -0.727132 0.428228 5 6 0 -2.895683 0.727016 0.428268 6 6 0 -1.849209 1.415567 -0.074835 7 1 0 -1.830701 -2.505712 -0.073563 8 1 0 -3.763933 -1.230581 0.852253 9 1 0 -3.763999 1.230394 0.852322 10 1 0 -1.830837 2.505681 -0.073427 11 6 0 0.395860 -1.445418 -1.063290 12 1 0 1.154345 -1.089853 -1.752735 13 1 0 0.491789 -2.507517 -0.872000 14 6 0 0.395787 1.445558 -1.063203 15 1 0 0.491659 2.507652 -0.871857 16 1 0 1.154315 1.090063 -1.752633 17 8 0 3.090256 -0.000007 -0.207099 18 8 0 1.374712 -0.000014 1.738314 19 16 0 1.801178 -0.000014 0.387504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515610 1.465734 0.000000 4 C 2.863937 2.460738 1.349935 0.000000 5 C 2.460740 2.863935 2.437059 1.454148 0.000000 6 C 1.465736 2.515609 2.831167 2.437060 1.349935 7 H 3.488819 2.184736 1.090269 2.132896 3.440429 8 H 3.952219 3.462174 2.135493 1.089580 2.183073 9 H 3.462176 3.952216 3.395255 2.183072 1.089580 10 H 2.184737 3.488818 3.921323 3.440429 2.132896 11 C 2.471957 1.357335 2.453114 3.684367 4.216452 12 H 2.815800 2.170325 3.455731 4.614171 4.945757 13 H 3.461552 2.139624 2.703248 4.041667 4.860850 14 C 1.357333 2.471956 3.768634 4.216452 3.684367 15 H 2.139622 3.461552 4.637492 4.860851 4.041668 16 H 2.170325 2.815797 4.256030 4.945759 4.614176 17 O 3.884029 3.883984 5.139935 6.063279 6.063309 18 O 3.261203 3.261191 3.960409 4.525591 4.525602 19 S 2.809940 2.809899 3.942395 4.752946 4.752972 6 7 8 9 10 6 C 0.000000 7 H 3.921323 0.000000 8 H 3.395256 2.494090 0.000000 9 H 2.135493 4.307365 2.460975 0.000000 10 H 1.090269 5.011393 4.307365 2.494090 0.000000 11 C 3.768635 2.657321 4.584685 5.304146 4.642110 12 H 4.256033 3.706045 5.567336 6.029923 4.965808 13 H 4.637492 2.455904 4.766004 5.920895 5.582514 14 C 2.453116 4.642108 5.304146 4.584686 2.657323 15 H 2.703249 5.582513 5.920896 4.766005 2.455907 16 H 3.455737 4.965803 6.029925 5.567342 3.706054 17 O 5.140006 5.523785 7.043895 7.043938 5.523902 18 O 3.960435 4.453772 5.357712 5.357727 4.453814 19 S 3.942455 4.436400 5.718457 5.718492 4.436496 11 12 13 14 15 11 C 0.000000 12 H 1.084924 0.000000 13 H 1.083444 1.795674 0.000000 14 C 2.890976 2.734808 3.958861 0.000000 15 H 3.958862 3.762598 5.015169 1.083443 0.000000 16 H 2.734797 2.179917 3.762584 1.084922 1.795672 17 O 3.175224 2.706383 3.671747 3.175333 3.671916 18 O 3.300958 3.663841 3.725703 3.300981 3.725743 19 S 2.483730 2.487320 3.096517 2.483818 3.096646 16 17 18 19 16 H 0.000000 17 O 2.706436 0.000000 18 O 3.663817 2.593785 0.000000 19 S 2.487345 1.419603 1.416531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442787 0.6929229 0.6487743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4835909918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.146263336933E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000048663 0.000396684 -0.000487344 2 6 0.000048493 -0.000397052 -0.000487617 3 6 -0.000241804 -0.000113967 0.000211431 4 6 -0.000040197 -0.000096412 0.000264190 5 6 -0.000040128 0.000096556 0.000264011 6 6 -0.000241562 0.000113853 0.000211265 7 1 -0.000022686 -0.000010060 0.000046211 8 1 0.000001737 0.000009276 0.000046678 9 1 0.000001741 -0.000009247 0.000046639 10 1 -0.000022653 0.000010049 0.000046175 11 6 -0.003697377 -0.002621679 -0.004949211 12 1 -0.000020973 -0.000096735 0.000166477 13 1 -0.000577283 -0.000255193 -0.000832222 14 6 -0.003696371 0.002620908 -0.004947664 15 1 -0.000577163 0.000255132 -0.000832061 16 1 -0.000020952 0.000096670 0.000166483 17 8 0.000956596 -0.000000051 -0.000692095 18 8 -0.000257177 -0.000000593 0.002441212 19 16 0.008399094 0.000001862 0.009317444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317444 RMS 0.002128687 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093756 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # 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 -0.694222 0.739463 -0.673265 2 6 0 -0.694186 -0.739401 -0.673308 3 6 0 -1.849964 -1.415828 -0.074281 4 6 0 -2.895686 -0.727513 0.428961 5 6 0 -2.895724 0.727397 0.429000 6 6 0 -1.850040 1.415795 -0.074205 7 1 0 -1.831384 -2.505989 -0.072102 8 1 0 -3.763867 -1.230359 0.853896 9 1 0 -3.763932 1.230174 0.853964 10 1 0 -1.831519 2.505957 -0.071968 11 6 0 0.385267 -1.452232 -1.076915 12 1 0 1.155730 -1.091305 -1.749467 13 1 0 0.473081 -2.517200 -0.898851 14 6 0 0.385196 1.452370 -1.076824 15 1 0 0.472954 2.517333 -0.898703 16 1 0 1.155701 1.091514 -1.749364 17 8 0 3.092272 -0.000007 -0.208455 18 8 0 1.374317 -0.000015 1.743501 19 16 0 1.809858 -0.000012 0.397188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517896 1.467041 0.000000 4 C 2.865897 2.462060 1.349283 0.000000 5 C 2.462062 2.865894 2.437277 1.454909 0.000000 6 C 1.467042 2.517895 2.831623 2.437277 1.349283 7 H 3.491059 2.185292 1.090321 2.132318 3.440742 8 H 3.954130 3.463573 2.135167 1.089570 2.183350 9 H 3.463574 3.954128 3.395031 2.183349 1.089570 10 H 2.185293 3.491058 3.921829 3.440742 2.132318 11 C 2.476238 1.355081 2.450072 3.682055 4.217044 12 H 2.816424 2.168904 3.456264 4.614311 4.946481 13 H 3.466891 2.138679 2.699902 4.039140 4.862041 14 C 1.355079 2.476237 3.771948 4.217044 3.682056 15 H 2.138677 3.466891 4.641699 4.862041 4.039141 16 H 2.168904 2.816421 4.257544 4.946483 4.614315 17 O 3.885923 3.885879 5.142786 6.065575 6.065605 18 O 3.265951 3.265939 3.962933 4.526609 4.526620 19 S 2.821898 2.821859 3.952355 4.761555 4.761579 6 7 8 9 10 6 C 0.000000 7 H 3.921829 0.000000 8 H 3.395032 2.493831 0.000000 9 H 2.135167 4.307116 2.460533 0.000000 10 H 1.090321 5.011946 4.307117 2.493831 0.000000 11 C 3.771949 2.652092 4.581765 5.304662 4.646646 12 H 4.257547 3.706445 5.567699 6.030770 4.967691 13 H 4.641700 2.448305 4.762332 5.921777 5.588114 14 C 2.450074 4.646644 5.304662 4.581766 2.652095 15 H 2.699904 5.588112 5.921778 4.762334 2.448309 16 H 3.456269 4.967686 6.030772 5.567705 3.706453 17 O 5.142856 5.526384 7.046205 7.046249 5.526500 18 O 3.962960 4.455652 5.357805 5.357821 4.455693 19 S 3.952413 4.445086 5.726146 5.726180 4.445179 11 12 13 14 15 11 C 0.000000 12 H 1.084531 0.000000 13 H 1.083317 1.795198 0.000000 14 C 2.904601 2.741615 3.974529 0.000000 15 H 3.974530 3.769913 5.034532 1.083317 0.000000 16 H 2.741605 2.182818 3.769901 1.084530 1.795196 17 O 3.192343 2.704781 3.697711 3.192448 3.697874 18 O 3.322935 3.665994 3.759051 3.322953 3.759087 19 S 2.512246 2.495382 3.130962 2.512327 3.131082 16 17 18 19 16 H 0.000000 17 O 2.704834 0.000000 18 O 3.665970 2.600289 0.000000 19 S 2.495403 1.418235 1.415010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295153 0.6906434 0.6473421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1678739042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.493679141982E-03 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016949 0.000349745 -0.000533102 2 6 -0.000017106 -0.000350081 -0.000533352 3 6 -0.000255481 -0.000074715 0.000185728 4 6 -0.000053442 -0.000078754 0.000306187 5 6 -0.000053374 0.000078891 0.000306017 6 6 -0.000255254 0.000074608 0.000185566 7 1 -0.000021184 -0.000006569 0.000046259 8 1 0.000004508 0.000007586 0.000055099 9 1 0.000004509 -0.000007558 0.000055061 10 1 -0.000021152 0.000006556 0.000046226 11 6 -0.003762528 -0.002451915 -0.005136365 12 1 -0.000042389 -0.000097644 0.000107356 13 1 -0.000601992 -0.000234659 -0.000875694 14 6 -0.003761662 0.002451319 -0.005134971 15 1 -0.000601890 0.000234612 -0.000875545 16 1 -0.000042376 0.000097605 0.000107373 17 8 0.000979792 -0.000000009 -0.000618035 18 8 -0.000121004 -0.000000499 0.002631670 19 16 0.008638975 0.000001481 0.009674520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674520 RMS 0.002189464 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 -0.694192 0.740475 -0.674823 2 6 0 -0.694156 -0.740413 -0.674866 3 6 0 -1.850779 -1.415959 -0.073751 4 6 0 -2.895777 -0.727809 0.429805 5 6 0 -2.895815 0.727693 0.429844 6 6 0 -1.850854 1.415926 -0.073676 7 1 0 -1.832017 -2.506158 -0.070671 8 1 0 -3.763705 -1.230184 0.855777 9 1 0 -3.763770 1.230000 0.855843 10 1 0 -1.832151 2.506126 -0.070538 11 6 0 0.374878 -1.458398 -1.090757 12 1 0 1.155957 -1.092925 -1.747819 13 1 0 0.454141 -2.526119 -0.926433 14 6 0 0.374810 1.458535 -1.090663 15 1 0 0.454017 2.526251 -0.926280 16 1 0 1.155928 1.093133 -1.747715 17 8 0 3.094284 -0.000007 -0.209607 18 8 0 1.374240 -0.000016 1.748949 19 16 0 1.818553 -0.000011 0.406992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519759 1.468155 0.000000 4 C 2.867584 2.463248 1.348755 0.000000 5 C 2.463250 2.867582 2.437407 1.455502 0.000000 6 C 1.468156 2.519758 2.831885 2.437408 1.348755 7 H 3.492888 2.185780 1.090364 2.131803 3.440926 8 H 3.955774 3.464805 2.134905 1.089556 2.183560 9 H 3.464807 3.955772 3.394816 2.183560 1.089556 10 H 2.185780 3.492887 3.922130 3.440927 2.131803 11 C 2.480112 1.353256 2.447377 3.680089 4.217661 12 H 2.817042 2.167581 3.456489 4.614315 4.947092 13 H 3.471687 2.137900 2.696698 4.036737 4.863022 14 C 1.353255 2.480111 3.774927 4.217661 3.680090 15 H 2.137899 3.471686 4.645418 4.863023 4.036739 16 H 2.167581 2.817039 4.258871 4.947094 4.614318 17 O 3.888096 3.888052 5.145584 6.067897 6.067927 18 O 3.271300 3.271289 3.965839 4.528009 4.528021 19 S 2.834172 2.834135 3.962326 4.770233 4.770257 6 7 8 9 10 6 C 0.000000 7 H 3.922130 0.000000 8 H 3.394817 2.493558 0.000000 9 H 2.134905 4.306851 2.460184 0.000000 10 H 1.090364 5.012283 4.306852 2.493558 0.000000 11 C 3.774928 2.647407 4.579187 5.305200 4.650729 12 H 4.258873 3.706486 5.567820 6.031480 4.969429 13 H 4.645419 2.441157 4.758775 5.922475 5.593136 14 C 2.447378 4.650727 5.305200 4.579188 2.647410 15 H 2.696699 5.593135 5.922475 4.758777 2.441161 16 H 3.456493 4.969425 6.031481 5.567825 3.706493 17 O 5.145653 5.528882 7.048432 7.048476 5.528997 18 O 3.965866 4.457785 5.358129 5.358146 4.457828 19 S 3.962383 4.453718 5.733790 5.733823 4.453807 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.083196 1.794789 0.000000 14 C 2.916933 2.748089 3.988826 0.000000 15 H 3.988827 3.777046 5.052369 1.083195 0.000000 16 H 2.748080 2.186058 3.777035 1.084150 1.794787 17 O 3.209127 2.705121 3.723632 3.209228 3.723790 18 O 3.345076 3.670079 3.792815 3.345090 3.792847 19 S 2.540540 2.505335 3.165575 2.540615 3.165687 16 17 18 19 16 H 0.000000 17 O 2.705173 0.000000 18 O 3.670054 2.606625 0.000000 19 S 2.505355 1.416928 1.413599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150160 0.6882797 0.6459363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8522812324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.480754769058E-03 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099378 0.000293140 -0.000579310 2 6 -0.000099523 -0.000293461 -0.000579535 3 6 -0.000259348 -0.000038586 0.000154449 4 6 -0.000063147 -0.000059741 0.000342783 5 6 -0.000063098 0.000059869 0.000342621 6 6 -0.000259145 0.000038492 0.000154310 7 1 -0.000019218 -0.000003308 0.000044228 8 1 0.000007260 0.000005839 0.000061943 9 1 0.000007264 -0.000005814 0.000061906 10 1 -0.000019191 0.000003301 0.000044197 11 6 -0.003681938 -0.002169231 -0.005140140 12 1 -0.000065128 -0.000090680 0.000048646 13 1 -0.000596335 -0.000200438 -0.000879648 14 6 -0.003681206 0.002168790 -0.005138918 15 1 -0.000596243 0.000200415 -0.000879501 16 1 -0.000065108 0.000090643 0.000048661 17 8 0.000966159 0.000000009 -0.000497684 18 8 0.000053574 -0.000000437 0.002730697 19 16 0.008533751 0.000001199 0.009660294 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660294 RMS 0.002167596 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= -0.0001838726 Current lowest Hessian eigenvalue = 0.0000546959 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 -0.694472 0.741298 -0.676533 2 6 0 -0.694437 -0.741238 -0.676578 3 6 0 -1.851595 -1.416010 -0.073310 4 6 0 -2.895903 -0.728040 0.430773 5 6 0 -2.895942 0.727925 0.430812 6 6 0 -1.851670 1.415977 -0.073235 7 1 0 -1.832610 -2.506236 -0.069283 8 1 0 -3.763444 -1.230052 0.857914 9 1 0 -3.763509 1.229868 0.857979 10 1 0 -1.832743 2.506204 -0.069151 11 6 0 0.364664 -1.463864 -1.104824 12 1 0 1.155104 -1.094463 -1.747747 13 1 0 0.435245 -2.534130 -0.954477 14 6 0 0.364598 1.464000 -1.104727 15 1 0 0.435124 2.534261 -0.954320 16 1 0 1.155075 1.094671 -1.747643 17 8 0 3.096297 -0.000007 -0.210508 18 8 0 1.374551 -0.000017 1.754676 19 16 0 1.827241 -0.000010 0.416904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521268 1.469104 0.000000 4 C 2.869038 2.464316 1.348325 0.000000 5 C 2.464317 2.869037 2.437468 1.455964 0.000000 6 C 1.469104 2.521267 2.831987 2.437469 1.348325 7 H 3.494366 2.186199 1.090399 2.131345 3.441012 8 H 3.957188 3.465892 2.134695 1.089538 2.183724 9 H 3.465893 3.957186 3.394611 2.183723 1.089538 10 H 2.186199 3.494365 3.922261 3.441013 2.131345 11 C 2.483535 1.351769 2.445019 3.678423 4.218254 12 H 2.817526 2.166327 3.456497 4.614204 4.947543 13 H 3.475909 2.137258 2.693750 4.034530 4.863829 14 C 1.351768 2.483534 3.777538 4.218254 3.678424 15 H 2.137257 3.475908 4.648645 4.863829 4.034531 16 H 2.166327 2.817523 4.259927 4.947544 4.614207 17 O 3.890584 3.890541 5.148352 6.070234 6.070264 18 O 3.277374 3.277363 3.969205 4.529847 4.529859 19 S 2.846784 2.846749 3.972305 4.778945 4.778969 6 7 8 9 10 6 C 0.000000 7 H 3.922261 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459920 0.000000 10 H 1.090399 5.012440 4.306584 2.493283 0.000000 11 C 3.777539 2.643274 4.576930 5.305714 4.654316 12 H 4.259929 3.706316 5.567761 6.032004 4.970887 13 H 4.648647 2.434649 4.755457 5.923024 5.597548 14 C 2.445021 4.654314 5.305714 4.576931 2.643277 15 H 2.693752 5.597546 5.923024 4.755459 2.434653 16 H 3.456501 4.970884 6.032006 5.567765 3.706321 17 O 5.148421 5.531297 7.050573 7.050617 5.531411 18 O 3.969231 4.460251 5.358746 5.358763 4.460294 19 S 3.972360 4.462293 5.741364 5.741397 4.462381 11 12 13 14 15 11 C 0.000000 12 H 1.083790 0.000000 13 H 1.083076 1.794467 0.000000 14 C 2.927865 2.753926 4.001576 0.000000 15 H 4.001577 3.783588 5.068391 1.083076 0.000000 16 H 2.753919 2.189134 3.783578 1.083789 1.794466 17 O 3.225600 2.707243 3.749195 3.225698 3.749348 18 O 3.367411 3.675994 3.826687 3.367422 3.826715 19 S 2.568591 2.517004 3.200016 2.568659 3.200121 16 17 18 19 16 H 0.000000 17 O 2.707295 0.000000 18 O 3.675969 2.612730 0.000000 19 S 2.517021 1.415680 1.412290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007851 0.6858304 0.6445588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5374675293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.143015113366E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190095 0.000237983 -0.000631104 2 6 -0.000190227 -0.000238262 -0.000631308 3 6 -0.000258746 -0.000010446 0.000122141 4 6 -0.000067282 -0.000043058 0.000374528 5 6 -0.000067243 0.000043170 0.000374377 6 6 -0.000258565 0.000010362 0.000122018 7 1 -0.000017187 -0.000000723 0.000040920 8 1 0.000009962 0.000004280 0.000067601 9 1 0.000009963 -0.000004258 0.000067567 10 1 -0.000017163 0.000000715 0.000040892 11 6 -0.003509168 -0.001828408 -0.005015430 12 1 -0.000085842 -0.000076605 -0.000005323 13 1 -0.000567771 -0.000159830 -0.000853483 14 6 -0.003508535 0.001828080 -0.005014371 15 1 -0.000567688 0.000159816 -0.000853352 16 1 -0.000085826 0.000076581 -0.000005306 17 8 0.000930305 0.000000023 -0.000348940 18 8 0.000250790 -0.000000383 0.002762761 19 16 0.008190319 0.000000961 0.009385810 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385810 RMS 0.002090484 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006531546 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 -0.695089 0.741965 -0.678470 2 6 0 -0.695054 -0.741905 -0.678515 3 6 0 -1.852429 -1.416000 -0.072950 4 6 0 -2.896050 -0.728220 0.431881 5 6 0 -2.896088 0.728105 0.431919 6 6 0 -1.852503 1.415966 -0.072876 7 1 0 -1.833171 -2.506245 -0.067948 8 1 0 -3.763073 -1.229956 0.860341 9 1 0 -3.763138 1.229773 0.860404 10 1 0 -1.833304 2.506213 -0.067816 11 6 0 0.354608 -1.468585 -1.119116 12 1 0 1.153232 -1.095696 -1.749215 13 1 0 0.416658 -2.541124 -0.982725 14 6 0 0.354543 1.468720 -1.119016 15 1 0 0.416540 2.541254 -0.982563 16 1 0 1.153203 1.095903 -1.749110 17 8 0 3.098318 -0.000007 -0.211113 18 8 0 1.375320 -0.000018 1.760701 19 16 0 1.835894 -0.000009 0.426909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522479 1.469908 0.000000 4 C 2.870288 2.465268 1.347976 0.000000 5 C 2.465269 2.870286 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831966 2.437479 1.347976 7 H 3.495545 2.186550 1.090427 2.130941 3.441029 8 H 3.958400 3.466844 2.134527 1.089516 2.183852 9 H 3.466845 3.958399 3.394418 2.183852 1.089516 10 H 2.186550 3.495544 3.922262 3.441029 2.130941 11 C 2.486476 1.350550 2.442998 3.677024 4.218789 12 H 2.817762 2.165116 3.456364 4.613990 4.947786 13 H 3.479544 2.136736 2.691162 4.032588 4.864500 14 C 1.350549 2.486475 3.779760 4.218789 3.677025 15 H 2.136735 3.479543 4.651395 4.864500 4.032589 16 H 2.165116 2.817759 4.260633 4.947787 4.613992 17 O 3.893440 3.893398 5.151117 6.072575 6.072605 18 O 3.284310 3.284299 3.973116 4.532179 4.532191 19 S 2.859766 2.859733 3.982288 4.787652 4.787675 6 7 8 9 10 6 C 0.000000 7 H 3.922262 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306325 2.459729 0.000000 10 H 1.090427 5.012458 4.306326 2.493021 0.000000 11 C 3.779761 2.639711 4.574985 5.306173 4.657382 12 H 4.260634 3.706065 5.567572 6.032297 4.971945 13 H 4.651396 2.428944 4.752495 5.923469 5.601339 14 C 2.442999 4.657380 5.306173 4.574986 2.639713 15 H 2.691163 5.601337 5.923469 4.752496 2.428947 16 H 3.456367 4.971943 6.032299 5.567576 3.706069 17 O 5.151186 5.533652 7.052621 7.052665 5.533765 18 O 3.973142 4.463132 5.359709 5.359727 4.463176 19 S 3.982342 4.470810 5.748832 5.748864 4.470896 11 12 13 14 15 11 C 0.000000 12 H 1.083454 0.000000 13 H 1.082956 1.794244 0.000000 14 C 2.937305 2.758855 4.012641 0.000000 15 H 4.012642 3.789179 5.082378 1.082955 0.000000 16 H 2.758849 2.191598 3.789170 1.083453 1.794243 17 O 3.241779 2.711023 3.774116 3.241874 3.774265 18 O 3.389969 3.683659 3.860394 3.389978 3.860418 19 S 2.596366 2.530232 3.233970 2.596430 3.234068 16 17 18 19 16 H 0.000000 17 O 2.711074 0.000000 18 O 3.683634 2.618544 0.000000 19 S 2.530247 1.414491 1.411074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868193 0.6832938 0.6432102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2237581954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.233473735994E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283545 0.000189097 -0.000689048 2 6 -0.000283668 -0.000189341 -0.000689231 3 6 -0.000256700 0.000007938 0.000090063 4 6 -0.000065119 -0.000029878 0.000402153 5 6 -0.000065090 0.000029974 0.000402015 6 6 -0.000256545 -0.000008009 0.000089960 7 1 -0.000015359 0.000001040 0.000036834 8 1 0.000012683 0.000003042 0.000072458 9 1 0.000012682 -0.000003023 0.000072426 10 1 -0.000015338 -0.000001046 0.000036809 11 6 -0.003280114 -0.001468832 -0.004801604 12 1 -0.000102908 -0.000057368 -0.000052313 13 1 -0.000523293 -0.000118345 -0.000805669 14 6 -0.003279569 0.001468602 -0.004800706 15 1 -0.000523219 0.000118342 -0.000805552 16 1 -0.000102891 0.000057348 -0.000052299 17 8 0.000882684 0.000000030 -0.000186045 18 8 0.000457435 -0.000000342 0.002746651 19 16 0.007687874 0.000000771 0.008933097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933097 RMS 0.001977890 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030178 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # 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 -0.696077 0.742499 -0.680709 2 6 0 -0.696042 -0.742440 -0.680754 3 6 0 -1.853297 -1.415950 -0.072675 4 6 0 -2.896198 -0.728362 0.433148 5 6 0 -2.896236 0.728247 0.433185 6 6 0 -1.853370 1.415917 -0.072601 7 1 0 -1.833716 -2.506206 -0.066678 8 1 0 -3.762574 -1.229888 0.863102 9 1 0 -3.762639 1.229706 0.863164 10 1 0 -1.833847 2.506173 -0.066548 11 6 0 0.344705 -1.472526 -1.133622 12 1 0 1.150392 -1.096427 -1.752188 13 1 0 0.398628 -2.547030 -1.010923 14 6 0 0.344642 1.472660 -1.133520 15 1 0 0.398512 2.547160 -1.010758 16 1 0 1.150363 1.096633 -1.752083 17 8 0 3.100356 -0.000007 -0.211374 18 8 0 1.376624 -0.000019 1.767050 19 16 0 1.844479 -0.000008 0.436987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871349 2.466102 1.347694 0.000000 5 C 2.466103 2.871347 2.437458 1.456609 0.000000 6 C 1.470583 2.523442 2.831867 2.437458 1.347694 7 H 3.496475 2.186838 1.090448 2.130592 3.441003 8 H 3.959428 3.467667 2.134394 1.089493 2.183956 9 H 3.467667 3.959426 3.394242 2.183956 1.089493 10 H 2.186838 3.496475 3.922176 3.441003 2.130592 11 C 2.488914 1.349544 2.441315 3.675867 4.219240 12 H 2.817652 2.163930 3.456154 4.613681 4.947776 13 H 3.482588 2.136319 2.689017 4.030977 4.865082 14 C 1.349543 2.488913 3.781586 4.219240 3.675868 15 H 2.136318 3.482588 4.653695 4.865082 4.030977 16 H 2.163930 2.817650 4.260922 4.947777 4.613683 17 O 3.896728 3.896686 5.153911 6.074913 6.074943 18 O 3.292255 3.292245 3.977667 4.535062 4.535075 19 S 2.873148 2.873116 3.992266 4.796304 4.796327 6 7 8 9 10 6 C 0.000000 7 H 3.922176 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459594 0.000000 10 H 1.090448 5.012379 4.306087 2.492784 0.000000 11 C 3.781587 2.636736 4.573348 5.306551 4.659912 12 H 4.260923 3.705849 5.567296 6.032315 4.972503 13 H 4.653697 2.424175 4.749993 5.923857 5.604521 14 C 2.441316 4.659910 5.306551 4.573350 2.636739 15 H 2.689019 5.604518 5.923856 4.749994 2.424178 16 H 3.456156 4.972501 6.032316 5.567299 3.705852 17 O 5.153979 5.535976 7.054566 7.054610 5.536088 18 O 3.977694 4.466521 5.361069 5.361087 4.466565 19 S 3.992319 4.479265 5.756146 5.756178 4.479349 11 12 13 14 15 11 C 0.000000 12 H 1.083146 0.000000 13 H 1.082831 1.794121 0.000000 14 C 2.945186 2.762642 4.021921 0.000000 15 H 4.021923 3.793516 5.094189 1.082830 0.000000 16 H 2.762636 2.193060 3.793508 1.083145 1.794121 17 O 3.257678 2.716358 3.798149 3.257769 3.798293 18 O 3.412775 3.693010 3.893697 3.412781 3.893717 19 S 2.623822 2.544872 3.267146 2.623881 3.267238 16 17 18 19 16 H 0.000000 17 O 2.716408 0.000000 18 O 3.692984 2.624006 0.000000 19 S 2.544885 1.413364 1.409949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731106 0.6806689 0.6418903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9112556355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.318265256197E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375038 0.000148078 -0.000750860 2 6 -0.000375151 -0.000148283 -0.000751021 3 6 -0.000254952 0.000016985 0.000057806 4 6 -0.000056709 -0.000020247 0.000426366 5 6 -0.000056688 0.000020326 0.000426242 6 6 -0.000254822 -0.000017044 0.000057721 7 1 -0.000013906 0.000001999 0.000032184 8 1 0.000015517 0.000002164 0.000076816 9 1 0.000015515 -0.000002149 0.000076787 10 1 -0.000013889 -0.000002004 0.000032163 11 6 -0.003019973 -0.001118914 -0.004527886 12 1 -0.000115683 -0.000035416 -0.000091171 13 1 -0.000469161 -0.000079898 -0.000743588 14 6 -0.003019501 0.001118758 -0.004527137 15 1 -0.000469095 0.000079903 -0.000743487 16 1 -0.000115666 0.000035401 -0.000091159 17 8 0.000830502 0.000000033 -0.000020252 18 8 0.000662603 -0.000000307 0.002696432 19 16 0.007086097 0.000000614 0.008364045 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364045 RMS 0.001844328 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660214 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # 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 -0.697472 0.742924 -0.683323 2 6 0 -0.697438 -0.742865 -0.683369 3 6 0 -1.854217 -1.415883 -0.072496 4 6 0 -2.896328 -0.728475 0.434596 5 6 0 -2.896367 0.728360 0.434633 6 6 0 -1.854290 1.415849 -0.072422 7 1 0 -1.834260 -2.506140 -0.065498 8 1 0 -3.761920 -1.229840 0.866254 9 1 0 -3.761985 1.229658 0.866316 10 1 0 -1.834391 2.506107 -0.065368 11 6 0 0.334960 -1.475667 -1.148318 12 1 0 1.146633 -1.096502 -1.756618 13 1 0 0.381377 -2.551816 -1.038827 14 6 0 0.334898 1.475801 -1.148213 15 1 0 0.381263 2.551945 -1.038658 16 1 0 1.146605 1.096709 -1.756513 17 8 0 3.102424 -0.000007 -0.211244 18 8 0 1.378539 -0.000019 1.773745 19 16 0 1.852954 -0.000007 0.447109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471141 0.000000 4 C 2.872234 2.466814 1.347467 0.000000 5 C 2.466815 2.872232 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831732 2.437424 1.347467 7 H 3.497200 2.187068 1.090462 2.130300 3.440958 8 H 3.960281 3.468361 2.134290 1.089470 2.184039 9 H 3.468361 3.960280 3.394088 2.184039 1.089470 10 H 2.187069 3.497200 3.922046 3.440958 2.130300 11 C 2.490839 1.348711 2.439972 3.674933 4.219590 12 H 2.817122 2.162758 3.455919 4.613285 4.947479 13 H 3.485055 2.136000 2.687382 4.029752 4.865618 14 C 1.348711 2.490839 3.783018 4.219590 3.674934 15 H 2.135999 3.485054 4.655588 4.865618 4.029752 16 H 2.162758 2.817120 4.260747 4.947480 4.613287 17 O 3.900515 3.900473 5.156767 6.077237 6.077266 18 O 3.301358 3.301349 3.982961 4.538552 4.538565 19 S 2.886953 2.886922 4.002226 4.804842 4.804864 6 7 8 9 10 6 C 0.000000 7 H 3.922046 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305878 2.459498 0.000000 10 H 1.090462 5.012247 4.305878 2.492584 0.000000 11 C 3.783019 2.634367 4.572018 5.306834 4.661908 12 H 4.260748 3.705765 5.566968 6.032026 4.972487 13 H 4.655589 2.420435 4.748038 5.924235 5.607123 14 C 2.439973 4.661907 5.306834 4.572020 2.634369 15 H 2.687383 5.607121 5.924234 4.748039 2.420438 16 H 3.455920 4.972485 6.032027 5.566970 3.705767 17 O 5.156834 5.538303 7.056395 7.056438 5.538414 18 O 3.982988 4.470518 5.362864 5.362883 4.470562 19 S 4.002277 4.487652 5.763244 5.763276 4.487734 11 12 13 14 15 11 C 0.000000 12 H 1.082871 0.000000 13 H 1.082700 1.794095 0.000000 14 C 2.951468 2.765107 4.029370 0.000000 15 H 4.029371 3.796370 5.103761 1.082699 0.000000 16 H 2.765102 2.193211 3.796364 1.082870 1.794095 17 O 3.273307 2.723160 3.821088 3.273396 3.821229 18 O 3.435847 3.703987 3.926392 3.435850 3.926409 19 S 2.650899 2.560782 3.299283 2.650954 3.299369 16 17 18 19 16 H 0.000000 17 O 2.723209 0.000000 18 O 3.703960 2.629061 0.000000 19 S 2.560793 1.412304 1.408912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596483 0.6779566 0.6405982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5999200476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.396789822236E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460104 0.000114838 -0.000812691 2 6 -0.000460207 -0.000115005 -0.000812832 3 6 -0.000254424 0.000018496 0.000024340 4 6 -0.000042586 -0.000013734 0.000447691 5 6 -0.000042573 0.000013797 0.000447582 6 6 -0.000254316 -0.000018544 0.000024273 7 1 -0.000012971 0.000002304 0.000026985 8 1 0.000018547 0.000001624 0.000080849 9 1 0.000018544 -0.000001612 0.000080824 10 1 -0.000012957 -0.000002308 0.000026968 11 6 -0.002747178 -0.000799021 -0.004216571 12 1 -0.000124051 -0.000013186 -0.000121419 13 1 -0.000410811 -0.000046958 -0.000673578 14 6 -0.002746770 0.000798923 -0.004215957 15 1 -0.000410752 0.000046968 -0.000673494 16 1 -0.000124035 0.000013175 -0.000121408 17 8 0.000778277 0.000000036 0.000139734 18 8 0.000857444 -0.000000277 0.002622385 19 16 0.006430924 0.000000483 0.007726319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726319 RMS 0.001700592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331316 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # 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 -0.699307 0.743256 -0.686381 2 6 0 -0.699274 -0.743198 -0.686428 3 6 0 -1.855209 -1.415817 -0.072433 4 6 0 -2.896417 -0.728567 0.436251 5 6 0 -2.896455 0.728452 0.436287 6 6 0 -1.855282 1.415784 -0.072359 7 1 0 -1.834830 -2.506067 -0.064448 8 1 0 -3.761076 -1.229803 0.869863 9 1 0 -3.761141 1.229622 0.869924 10 1 0 -1.834961 2.506034 -0.064319 11 6 0 0.325385 -1.478013 -1.163160 12 1 0 1.142018 -1.095822 -1.762434 13 1 0 0.365087 -2.555494 -1.066206 14 6 0 0.325325 1.478147 -1.163053 15 1 0 0.364975 2.555623 -1.066034 16 1 0 1.141990 1.096028 -1.762328 17 8 0 3.104536 -0.000007 -0.210681 18 8 0 1.381137 -0.000020 1.780808 19 16 0 1.861274 -0.000007 0.457239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471595 0.000000 4 C 2.872952 2.467399 1.347288 0.000000 5 C 2.467400 2.872951 2.437392 1.457019 0.000000 6 C 1.471596 2.524804 2.831601 2.437393 1.347288 7 H 3.497759 2.187249 1.090470 2.130064 3.440916 8 H 3.960971 3.468928 2.134210 1.089447 2.184107 9 H 3.468928 3.960970 3.393959 2.184107 1.089447 10 H 2.187249 3.497759 3.921912 3.440916 2.130064 11 C 2.492258 1.348018 2.438964 3.674206 4.219831 12 H 2.816128 2.161593 3.455701 4.612813 4.946879 13 H 3.486969 2.135769 2.686291 4.028951 4.866153 14 C 1.348018 2.492258 3.784073 4.219831 3.674207 15 H 2.135769 3.486968 4.657124 4.866152 4.028951 16 H 2.161593 2.816126 4.260084 4.946880 4.612815 17 O 3.904863 3.904822 5.159719 6.079536 6.079565 18 O 3.311757 3.311748 3.989100 4.542696 4.542709 19 S 2.901187 2.901157 4.012146 4.813196 4.813219 6 7 8 9 10 6 C 0.000000 7 H 3.921912 0.000000 8 H 3.393960 2.492431 0.000000 9 H 2.134210 4.305705 2.459425 0.000000 10 H 1.090470 5.012102 4.305705 2.492431 0.000000 11 C 3.784074 2.632602 4.570991 5.307016 4.663387 12 H 4.260085 3.705884 5.566621 6.031415 4.971857 13 H 4.657125 2.417767 4.746687 5.924648 5.609194 14 C 2.438965 4.663386 5.307016 4.570992 2.632604 15 H 2.686292 5.609192 5.924648 4.746688 2.417770 16 H 3.455702 4.971856 6.031416 5.566623 3.705886 17 O 5.159786 5.540674 7.058088 7.058132 5.540785 18 O 3.989127 4.475231 5.365123 5.365143 4.475275 19 S 4.012197 4.495963 5.770050 5.770082 4.496044 11 12 13 14 15 11 C 0.000000 12 H 1.082630 0.000000 13 H 1.082562 1.794156 0.000000 14 C 2.956160 2.766145 4.034999 0.000000 15 H 4.035000 3.797607 5.111117 1.082562 0.000000 16 H 2.766141 2.191850 3.797602 1.082629 1.794156 17 O 3.288677 2.731341 3.842788 3.288764 3.842925 18 O 3.459194 3.716521 3.958320 3.459196 3.958334 19 S 2.677527 2.577807 3.330162 2.677578 3.330243 16 17 18 19 16 H 0.000000 17 O 2.731390 0.000000 18 O 3.716494 2.633654 0.000000 19 S 2.577817 1.411318 1.407965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464192 0.6751607 0.6393326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2896342196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.468878252377E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534599 0.000088610 -0.000869977 2 6 -0.000534686 -0.000088736 -0.000870096 3 6 -0.000255424 0.000014944 -0.000011311 4 6 -0.000023674 -0.000009686 0.000466404 5 6 -0.000023665 0.000009732 0.000466310 6 6 -0.000255332 -0.000014983 -0.000011361 7 1 -0.000012660 0.000002143 0.000021146 8 1 0.000021796 0.000001363 0.000084582 9 1 0.000021792 -0.000001353 0.000084560 10 1 -0.000012648 -0.000002147 0.000021132 11 6 -0.002475513 -0.000522914 -0.003885357 12 1 -0.000128262 0.000007125 -0.000143127 13 1 -0.000352714 -0.000020748 -0.000600784 14 6 -0.002475157 0.000522859 -0.003884862 15 1 -0.000352662 0.000020760 -0.000600715 16 1 -0.000128248 -0.000007132 -0.000143118 17 8 0.000728778 0.000000034 0.000287156 18 8 0.001034908 -0.000000253 0.002532092 19 16 0.005757969 0.000000381 0.007057325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057325 RMS 0.001554712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # 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 -0.701604 0.743513 -0.689940 2 6 0 -0.701571 -0.743455 -0.689987 3 6 0 -1.856292 -1.415769 -0.072517 4 6 0 -2.896438 -0.728643 0.438137 5 6 0 -2.896476 0.728529 0.438174 6 6 0 -1.856365 1.415735 -0.072444 7 1 0 -1.835460 -2.506004 -0.063588 8 1 0 -3.760003 -1.229771 0.873995 9 1 0 -3.760069 1.229590 0.874055 10 1 0 -1.835590 2.505971 -0.063459 11 6 0 0.315995 -1.479598 -1.178091 12 1 0 1.136622 -1.094350 -1.769529 13 1 0 0.349881 -2.558123 -1.092853 14 6 0 0.315936 1.479731 -1.177982 15 1 0 0.349771 2.558253 -1.092677 16 1 0 1.136595 1.094557 -1.769423 17 8 0 3.106705 -0.000007 -0.209645 18 8 0 1.384487 -0.000021 1.788257 19 16 0 1.869385 -0.000006 0.467334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 H 3.498186 2.187386 1.090471 2.129886 3.440890 8 H 3.961508 3.469373 2.134150 1.089425 2.184161 9 H 3.469374 3.961507 3.393860 2.184161 1.089425 10 H 2.187386 3.498186 3.921805 3.440890 2.129886 11 C 2.493195 1.347439 2.438278 3.673670 4.219965 12 H 2.814664 2.160438 3.455531 4.612277 4.945980 13 H 3.488375 2.135619 2.685750 4.028586 4.866719 14 C 1.347439 2.493195 3.784779 4.219965 3.673671 15 H 2.135619 3.488374 4.658357 4.866718 4.028587 16 H 2.160438 2.814663 4.258943 4.945981 4.612279 17 O 3.909825 3.909784 5.162802 6.081797 6.081827 18 O 3.323564 3.323556 3.996182 4.547530 4.547543 19 S 2.915834 2.915806 4.022001 4.821289 4.821311 6 7 8 9 10 6 C 0.000000 7 H 3.921805 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305572 2.459360 0.000000 10 H 1.090471 5.011975 4.305572 2.492328 0.000000 11 C 3.784780 2.631423 4.570255 5.307099 4.664384 12 H 4.258943 3.706248 5.566282 6.030490 4.970617 13 H 4.658358 2.416157 4.745962 5.925131 5.610791 14 C 2.438279 4.664383 5.307099 4.570256 2.631424 15 H 2.685751 5.610789 5.925130 4.745963 2.416159 16 H 3.455532 4.970616 6.030492 5.566284 3.706249 17 O 5.162869 5.543135 7.059623 7.059667 5.543246 18 O 3.996209 4.480774 5.367861 5.367882 4.480819 19 S 4.022051 4.504196 5.776479 5.776511 4.504276 11 12 13 14 15 11 C 0.000000 12 H 1.082425 0.000000 13 H 1.082418 1.794292 0.000000 14 C 2.959329 2.765746 4.038894 0.000000 15 H 4.038895 3.797206 5.116375 1.082418 0.000000 16 H 2.765742 2.188907 3.797201 1.082424 1.794291 17 O 3.303807 2.740813 3.863171 3.303891 3.863305 18 O 3.482821 3.730527 3.989372 3.482821 3.989384 19 S 2.703634 2.595782 3.359618 2.703681 3.359695 16 17 18 19 16 H 0.000000 17 O 2.740860 0.000000 18 O 3.730501 2.637735 0.000000 19 S 2.595791 1.410412 1.407112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334074 0.6722878 0.6380913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9802152433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.534665880002E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595097 0.000068249 -0.000918393 2 6 -0.000595176 -0.000068347 -0.000918495 3 6 -0.000257787 0.000008909 -0.000049534 4 6 -0.000001175 -0.000007418 0.000482413 5 6 -0.000001170 0.000007452 0.000482335 6 6 -0.000257714 -0.000008937 -0.000049570 7 1 -0.000013028 0.000001711 0.000014600 8 1 0.000025229 0.000001303 0.000087911 9 1 0.000025225 -0.000001296 0.000087892 10 1 -0.000013019 -0.000001714 0.000014590 11 6 -0.002215156 -0.000298393 -0.003548389 12 1 -0.000128832 0.000023816 -0.000156762 13 1 -0.000298273 -0.000001478 -0.000529219 14 6 -0.002214853 0.000298373 -0.003547998 15 1 -0.000298229 0.000001492 -0.000529162 16 1 -0.000128818 -0.000023821 -0.000156757 17 8 0.000683276 0.000000032 0.000417066 18 8 0.001189724 -0.000000232 0.002431001 19 16 0.005094872 0.000000298 0.006386472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386472 RMS 0.001412524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # 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 -0.704369 0.743709 -0.694038 2 6 0 -0.704336 -0.743651 -0.694086 3 6 0 -1.857485 -1.415748 -0.072790 4 6 0 -2.896364 -0.728709 0.440279 5 6 0 -2.896402 0.728595 0.440316 6 6 0 -1.857558 1.415714 -0.072716 7 1 0 -1.836191 -2.505961 -0.063000 8 1 0 -3.758659 -1.229738 0.878710 9 1 0 -3.758724 1.229557 0.878769 10 1 0 -1.836321 2.505928 -0.062872 11 6 0 0.306801 -1.480488 -1.193041 12 1 0 1.130542 -1.092127 -1.777763 13 1 0 0.335815 -2.559806 -1.118589 14 6 0 0.306744 1.480622 -1.192930 15 1 0 0.335707 2.559936 -1.118411 16 1 0 1.130515 1.092333 -1.777656 17 8 0 3.108943 -0.000007 -0.208108 18 8 0 1.388641 -0.000022 1.796098 19 16 0 1.877235 -0.000006 0.477344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468196 1.347045 0.000000 5 C 2.468197 2.873939 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 H 3.498512 2.187488 1.090465 2.129761 3.440890 8 H 3.961908 3.469705 2.134107 1.089405 2.184203 9 H 3.469706 3.961907 3.393790 2.184203 1.089405 10 H 2.187488 3.498512 3.921745 3.440891 2.129761 11 C 2.493696 1.346954 2.437886 3.673306 4.220002 12 H 2.812765 2.159298 3.455426 4.611697 4.944813 13 H 3.489331 2.135541 2.685727 4.028643 4.867339 14 C 1.346953 2.493696 3.785176 4.220002 3.673306 15 H 2.135540 3.489331 4.659343 4.867338 4.028643 16 H 2.159298 2.812764 4.257368 4.944814 4.611699 17 O 3.915430 3.915390 5.166047 6.084006 6.084035 18 O 3.336855 3.336847 4.004292 4.553075 4.553089 19 S 2.930858 2.930830 4.031762 4.829040 4.829062 6 7 8 9 10 6 C 0.000000 7 H 3.921745 0.000000 8 H 3.393790 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011889 4.305480 2.492277 0.000000 11 C 3.785177 2.630780 4.569791 5.307093 4.664951 12 H 4.257368 3.706865 5.565974 6.029286 4.968815 13 H 4.659344 2.415529 4.745840 5.925703 5.611984 14 C 2.437887 4.664950 5.307093 4.569792 2.630781 15 H 2.685728 5.611982 5.925702 4.745841 2.415530 16 H 3.455427 4.968814 6.029288 5.565976 3.706865 17 O 5.166113 5.545739 7.060975 7.061019 5.545849 18 O 4.004320 4.487262 5.371080 5.371101 4.487308 19 S 4.031811 4.512352 5.782442 5.782474 4.512431 11 12 13 14 15 11 C 0.000000 12 H 1.082254 0.000000 13 H 1.082271 1.794487 0.000000 14 C 2.961110 2.764002 4.041216 0.000000 15 H 4.041217 3.795269 5.119741 1.082271 0.000000 16 H 2.763999 2.184460 3.795265 1.082253 1.794486 17 O 3.318722 2.751475 3.882240 3.318804 3.882370 18 O 3.506723 3.745903 4.019495 3.506721 4.019504 19 S 2.729153 2.614534 3.387559 2.729197 3.387631 16 17 18 19 16 H 0.000000 17 O 2.751520 0.000000 18 O 3.745876 2.641265 0.000000 19 S 2.614541 1.409593 1.406355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205933 0.6693482 0.6368711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6714284877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594487847866E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 -0.000639382 0.000052642 -0.000954556 2 6 -0.000639449 -0.000052710 -0.000954640 3 6 -0.000261078 0.000002598 -0.000089770 4 6 0.000023531 -0.000006359 0.000495234 5 6 0.000023534 0.000006382 0.000495170 6 6 -0.000261018 -0.000002619 -0.000089792 7 1 -0.000014056 0.000001180 0.000007398 8 1 0.000028755 0.000001372 0.000090635 9 1 0.000028751 -0.000001366 0.000090619 10 1 -0.000014050 -0.000001182 0.000007389 11 6 -0.001973261 -0.000127711 -0.003216867 12 1 -0.000126366 0.000035864 -0.000163259 13 1 -0.000249754 0.000011407 -0.000461733 14 6 -0.001973003 0.000127714 -0.003216564 15 1 -0.000249716 -0.000011392 -0.000461689 16 1 -0.000126353 -0.000035866 -0.000163255 17 8 0.000641962 0.000000028 0.000526152 18 8 0.001318377 -0.000000215 0.002322993 19 16 0.004462575 0.000000234 0.005736535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736535 RMS 0.001278067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245147 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707588 0.743855 -0.698695 2 6 0 -0.707555 -0.743798 -0.698742 3 6 0 -1.858805 -1.415757 -0.073293 4 6 0 -2.896168 -0.728767 0.442696 5 6 0 -2.896206 0.728653 0.442732 6 6 0 -1.858878 1.415723 -0.073220 7 1 0 -1.837074 -2.505945 -0.062780 8 1 0 -3.757003 -1.229701 0.884054 9 1 0 -3.757068 1.229520 0.884112 10 1 0 -1.837203 2.505912 -0.062652 11 6 0 0.297810 -1.480784 -1.207933 12 1 0 1.123886 -1.089261 -1.786964 13 1 0 0.322870 -2.560682 -1.143279 14 6 0 0.297753 1.480918 -1.207821 15 1 0 0.322764 2.560812 -1.143099 16 1 0 1.123860 1.089467 -1.786857 17 8 0 3.111259 -0.000007 -0.206057 18 8 0 1.393636 -0.000022 1.804330 19 16 0 1.884774 -0.000005 0.487224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440920 8 H 3.962190 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962189 3.393747 2.184236 1.089388 10 H 2.187561 3.498761 3.921743 3.440920 2.129683 11 C 2.493826 1.346544 2.437750 3.673091 4.219958 12 H 2.810506 2.158182 3.455390 4.611093 4.943430 13 H 3.489909 2.135522 2.686155 4.029074 4.868019 14 C 1.346544 2.493825 3.785317 4.219958 3.673092 15 H 2.135522 3.489908 4.660132 4.868019 4.029074 16 H 2.158182 2.810505 4.255437 4.943432 4.611095 17 O 3.921685 3.921646 5.169479 6.086145 6.086174 18 O 3.351661 3.351653 4.013496 4.559335 4.559349 19 S 2.946196 2.946169 4.041401 4.836371 4.836393 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492272 0.000000 9 H 2.134077 4.305425 2.459221 0.000000 10 H 1.090455 5.011857 4.305425 2.492272 0.000000 11 C 3.785317 2.630600 4.569568 5.307017 4.665157 12 H 4.255437 3.707707 5.565711 6.027861 4.966544 13 H 4.660133 2.415747 4.746257 5.926368 5.612846 14 C 2.437750 4.665156 5.307018 4.569569 2.630601 15 H 2.686155 5.612844 5.926368 4.746257 2.415748 16 H 3.455390 4.966544 6.027863 5.565712 3.707707 17 O 5.169545 5.548536 7.062118 7.062162 5.548645 18 O 4.013524 4.494801 5.374765 5.374787 4.494847 19 S 4.041449 4.520441 5.787855 5.787887 4.520519 11 12 13 14 15 11 C 0.000000 12 H 1.082114 0.000000 13 H 1.082122 1.794725 0.000000 14 C 2.961701 2.761108 4.042192 0.000000 15 H 4.042193 3.792017 5.121494 1.082122 0.000000 16 H 2.761106 2.178728 3.792013 1.082113 1.794724 17 O 3.333460 2.763221 3.900071 3.333539 3.900198 18 O 3.530894 3.762525 4.048693 3.530891 4.048700 19 S 2.754036 2.633886 3.413963 2.754078 3.414031 16 17 18 19 16 H 0.000000 17 O 2.763265 0.000000 18 O 3.762498 2.644217 0.000000 19 S 2.633891 1.408866 1.405697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079543 0.6663544 0.6356681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3629968252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648794390202E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666753 0.000040774 -0.000976466 2 6 -0.000666812 -0.000040819 -0.000976534 3 6 -0.000264655 -0.000002438 -0.000130525 4 6 0.000048972 -0.000006087 0.000504048 5 6 0.000048973 0.000006102 0.000503999 6 6 -0.000264607 0.000002426 -0.000130537 7 1 -0.000015630 0.000000675 -0.000000227 8 1 0.000032236 0.000001507 0.000092521 9 1 0.000032232 -0.000001504 0.000092508 10 1 -0.000015624 -0.000000676 -0.000000232 11 6 -0.001754118 -0.000008118 -0.002899354 12 1 -0.000121598 0.000042985 -0.000163862 13 1 -0.000208317 0.000018923 -0.000400111 14 6 -0.001753902 0.000008138 -0.002899122 15 1 -0.000208285 -0.000018909 -0.000400076 16 1 -0.000121587 -0.000042987 -0.000163860 17 8 0.000604257 0.000000024 0.000612624 18 8 0.001419078 -0.000000200 0.002210789 19 16 0.003876139 0.000000184 0.005124416 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124416 RMS 0.001153875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854526 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711232 0.743964 -0.703906 2 6 0 -0.711199 -0.743907 -0.703954 3 6 0 -1.860265 -1.415796 -0.074070 4 6 0 -2.895828 -0.728819 0.445398 5 6 0 -2.895866 0.728706 0.445434 6 6 0 -1.860337 1.415762 -0.073996 7 1 0 -1.838156 -2.505957 -0.063025 8 1 0 -3.755001 -1.229660 0.890050 9 1 0 -3.755067 1.229480 0.890107 10 1 0 -1.838285 2.505924 -0.062898 11 6 0 0.289017 -1.480607 -1.222692 12 1 0 1.116773 -1.085917 -1.796947 13 1 0 0.310963 -2.560914 -1.166830 14 6 0 0.288961 1.480740 -1.222580 15 1 0 0.310859 2.561045 -1.166648 16 1 0 1.116747 1.086124 -1.796840 17 8 0 3.113657 -0.000007 -0.203493 18 8 0 1.399488 -0.000023 1.812941 19 16 0 1.891963 -0.000005 0.496930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 H 3.498953 2.187611 1.090442 2.129644 3.440977 8 H 3.962376 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962375 3.393729 2.184260 1.089374 10 H 2.187611 3.498953 3.921797 3.440977 2.129644 11 C 2.493662 1.346198 2.437816 3.673003 4.219856 12 H 2.807989 2.157102 3.455414 4.610488 4.941903 13 H 3.490186 2.135553 2.686941 4.029809 4.868752 14 C 1.346198 2.493662 3.785257 4.219857 3.673003 15 H 2.135552 3.490186 4.660769 4.868752 4.029809 16 H 2.157101 2.807989 4.253251 4.941904 4.610489 17 O 3.928572 3.928533 5.173114 6.088197 6.088226 18 O 3.367963 3.367955 4.023830 4.566296 4.566310 19 S 2.961777 2.961750 4.050891 4.843219 4.843241 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305403 2.459140 0.000000 10 H 1.090442 5.011881 4.305403 2.492305 0.000000 11 C 3.785258 2.630786 4.569545 5.306892 4.665079 12 H 4.253251 3.708720 5.565501 6.026288 4.963931 13 H 4.660771 2.416634 4.747111 5.927114 5.613446 14 C 2.437817 4.665078 5.306893 4.569546 2.630787 15 H 2.686942 5.613445 5.927114 4.747111 2.416634 16 H 3.455414 4.963931 6.026290 5.565502 3.708720 17 O 5.173180 5.551574 7.063027 7.063071 5.551683 18 O 4.023858 4.503476 5.378893 5.378916 4.503522 19 S 4.050939 4.528480 5.792651 5.792683 4.528558 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081974 1.794991 0.000000 14 C 2.961347 2.757336 4.042099 0.000000 15 H 4.042099 3.787758 5.121959 1.081974 0.000000 16 H 2.757334 2.172041 3.787755 1.082001 1.794991 17 O 3.348064 2.775940 3.916805 3.348142 3.916929 18 O 3.555326 3.780263 4.077020 3.555322 4.077025 19 S 2.778258 2.653676 3.438883 2.778297 3.438948 16 17 18 19 16 H 0.000000 17 O 2.775983 0.000000 18 O 3.780235 2.646580 0.000000 19 S 2.653680 1.408236 1.405140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954667 0.6633206 0.6344779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0546371951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.698086777993E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678084 0.000031776 -0.000983595 2 6 -0.000678133 -0.000031802 -0.000983651 3 6 -0.000267792 -0.000005421 -0.000169600 4 6 0.000073672 -0.000006317 0.000507896 5 6 0.000073672 0.000006325 0.000507861 6 6 -0.000267753 0.000005416 -0.000169602 7 1 -0.000017551 0.000000281 -0.000007870 8 1 0.000035507 0.000001668 0.000093352 9 1 0.000035504 -0.000001666 0.000093342 10 1 -0.000017547 -0.000000281 -0.000007874 11 6 -0.001559543 0.000067066 -0.002602011 12 1 -0.000115234 0.000045591 -0.000160010 13 1 -0.000174147 0.000022286 -0.000345228 14 6 -0.001559364 -0.000067036 -0.002601840 15 1 -0.000174121 -0.000022273 -0.000345203 16 1 -0.000115224 -0.000045591 -0.000160008 17 8 0.000569170 0.000000020 0.000676026 18 8 0.001491600 -0.000000187 0.002096362 19 16 0.003345368 0.000000145 0.004561653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561653 RMS 0.001041260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483500 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66379 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715256 0.744044 -0.709647 2 6 0 -0.715223 -0.743987 -0.709695 3 6 0 -1.861872 -1.415857 -0.075151 4 6 0 -2.895326 -0.728867 0.448383 5 6 0 -2.895364 0.728753 0.448419 6 6 0 -1.861944 1.415823 -0.075077 7 1 0 -1.839482 -2.505994 -0.063817 8 1 0 -3.752633 -1.229617 0.896695 9 1 0 -3.752699 1.229436 0.896752 10 1 0 -1.839611 2.505961 -0.063690 11 6 0 0.280413 -1.480088 -1.237253 12 1 0 1.109315 -1.082290 -1.807528 13 1 0 0.299962 -2.560673 -1.189197 14 6 0 0.280359 1.480222 -1.237140 15 1 0 0.299860 2.560805 -1.189013 16 1 0 1.109290 1.082497 -1.807422 17 8 0 3.116136 -0.000007 -0.200437 18 8 0 1.406187 -0.000024 1.821912 19 16 0 1.898777 -0.000005 0.506431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 H 3.499104 2.187644 1.090426 2.129633 3.441055 8 H 3.962491 3.470185 2.134045 1.089362 2.184279 9 H 3.470185 3.962490 3.393730 2.184279 1.089362 10 H 2.187644 3.499104 3.921898 3.441055 2.129633 11 C 2.493288 1.345903 2.438031 3.673013 4.219719 12 H 2.805333 2.156067 3.455481 4.609902 4.940306 13 H 3.490242 2.135620 2.687979 4.030763 4.869519 14 C 1.345903 2.493288 3.785056 4.219720 3.673013 15 H 2.135620 3.490241 4.661289 4.869519 4.030763 16 H 2.156067 2.805333 4.250922 4.940308 4.609903 17 O 3.936048 3.936009 5.176959 6.090147 6.090176 18 O 3.385698 3.385690 4.035300 4.573927 4.573942 19 S 2.977519 2.977494 4.060217 4.849540 4.849561 6 7 8 9 10 6 C 0.000000 7 H 3.921898 0.000000 8 H 3.393730 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011955 4.305408 2.492363 0.000000 11 C 3.785056 2.631234 4.569676 5.306741 4.664798 12 H 4.250922 3.709833 5.565345 6.024649 4.961117 13 H 4.661290 2.417993 4.748282 5.927915 5.613850 14 C 2.438031 4.664797 5.306741 4.569676 2.631234 15 H 2.687979 5.613849 5.927914 4.748283 2.417993 16 H 3.455482 4.961117 6.024650 5.565347 3.709833 17 O 5.177024 5.554889 7.063684 7.063728 5.554998 18 O 4.035328 4.513339 5.383433 5.383457 4.513387 19 S 4.060264 4.536491 5.796783 5.796815 4.536568 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081830 1.795272 0.000000 14 C 2.960310 2.752995 4.041227 0.000000 15 H 4.041228 3.782846 5.121478 1.081830 0.000000 16 H 2.752993 2.164787 3.782843 1.081912 1.795272 17 O 3.362582 2.789519 3.932620 3.362658 3.932741 18 O 3.580007 3.798983 4.104562 3.580002 4.104567 19 S 2.801818 2.673762 3.462425 2.801855 3.462486 16 17 18 19 16 H 0.000000 17 O 2.789561 0.000000 18 O 3.798955 2.648362 0.000000 19 S 2.673764 1.407702 1.404683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831087 0.6602610 0.6332956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7461172037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742872934200E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675481 0.000024934 -0.000976682 2 6 -0.000675521 -0.000024944 -0.000976724 3 6 -0.000269783 -0.000006244 -0.000204544 4 6 0.000096262 -0.000006876 0.000505905 5 6 0.000096263 0.000006880 0.000505881 6 6 -0.000269752 0.000006244 -0.000204540 7 1 -0.000019577 0.000000040 -0.000015044 8 1 0.000038397 0.000001830 0.000092978 9 1 0.000038394 -0.000001828 0.000092971 10 1 -0.000019573 -0.000000040 -0.000015045 11 6 -0.001389337 0.000106954 -0.002328856 12 1 -0.000107921 0.000044581 -0.000153139 13 1 -0.000146703 0.000022704 -0.000297286 14 6 -0.001389192 -0.000106917 -0.002328731 15 1 -0.000146682 -0.000022692 -0.000297268 16 1 -0.000107913 -0.000044580 -0.000153139 17 8 0.000535570 0.000000015 0.000717030 18 8 0.001537039 -0.000000176 0.001981220 19 16 0.002875508 0.000000117 0.004055011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055011 RMS 0.000940585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90804 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719608 0.744102 -0.715876 2 6 0 -0.719576 -0.744045 -0.715924 3 6 0 -1.863627 -1.415934 -0.076554 4 6 0 -2.894652 -0.728909 0.451636 5 6 0 -2.894690 0.728796 0.451672 6 6 0 -1.863699 1.415900 -0.076480 7 1 0 -1.841082 -2.506051 -0.065209 8 1 0 -3.749893 -1.229572 0.903952 9 1 0 -3.749959 1.229392 0.904008 10 1 0 -1.841210 2.506018 -0.065082 11 6 0 0.271982 -1.479355 -1.251563 12 1 0 1.101613 -1.078573 -1.818542 13 1 0 0.289715 -2.560118 -1.210373 14 6 0 0.271928 1.479489 -1.251449 15 1 0 0.289614 2.560250 -1.210187 16 1 0 1.101588 1.078780 -1.818436 17 8 0 3.118689 -0.000007 -0.196926 18 8 0 1.413705 -0.000025 1.831213 19 16 0 1.905206 -0.000005 0.515711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831835 2.437618 1.346848 7 H 3.499224 2.187663 1.090409 2.129642 3.441147 8 H 3.962557 3.470238 2.134038 1.089353 2.184292 9 H 3.470238 3.962556 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922033 3.441147 2.129642 11 C 2.492784 1.345651 2.438339 3.673095 4.219567 12 H 2.802653 2.155088 3.455573 4.609350 4.938713 13 H 3.490147 2.135712 2.689160 4.031847 4.870295 14 C 1.345651 2.492784 3.784766 4.219568 3.673096 15 H 2.135712 3.490147 4.661718 4.870295 4.031847 16 H 2.155088 2.802653 4.248559 4.938715 4.609351 17 O 3.944050 3.944012 5.181005 6.091979 6.092008 18 O 3.404763 3.404755 4.047873 4.582187 4.582202 19 S 2.993351 2.993327 4.069366 4.855311 4.855333 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305430 2.458964 0.000000 10 H 1.090409 5.012069 4.305430 2.492435 0.000000 11 C 3.784766 2.631839 4.569914 5.306581 4.664388 12 H 4.248558 3.710973 5.565239 6.023016 4.958238 13 H 4.661718 2.419631 4.749647 5.928739 5.614112 14 C 2.438339 4.664387 5.306582 4.569914 2.631840 15 H 2.689160 5.614111 5.928739 4.749647 2.419632 16 H 3.455573 4.958238 6.023018 5.565240 3.710973 17 O 5.181070 5.558501 7.064077 7.064120 5.558610 18 O 4.047902 4.524403 5.388352 5.388376 4.524451 19 S 4.069413 4.544493 5.800234 5.800266 4.544569 11 12 13 14 15 11 C 0.000000 12 H 1.081841 0.000000 13 H 1.081692 1.795556 0.000000 14 C 2.958845 2.748391 4.039855 0.000000 15 H 4.039855 3.777627 5.120367 1.081692 0.000000 16 H 2.748390 2.157353 3.777625 1.081840 1.795556 17 O 3.377051 2.803844 3.947700 3.377125 3.947819 18 O 3.604921 3.818557 4.131425 3.604916 4.131428 19 S 2.824740 2.694032 3.484732 2.824775 3.484791 16 17 18 19 16 H 0.000000 17 O 2.803885 0.000000 18 O 3.818530 2.649588 0.000000 19 S 2.694034 1.407264 1.404322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708640 0.6571889 0.6321164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4373127459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783639166946E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661739 0.000019705 -0.000957345 2 6 -0.000661771 -0.000019704 -0.000957379 3 6 -0.000270028 -0.000005272 -0.000233198 4 6 0.000115595 -0.000007654 0.000497531 5 6 0.000115596 0.000007657 0.000497518 6 6 -0.000270001 0.000005276 -0.000233188 7 1 -0.000021459 -0.000000033 -0.000021275 8 1 0.000040747 0.000001979 0.000091342 9 1 0.000040745 -0.000001978 0.000091338 10 1 -0.000021456 0.000000034 -0.000021275 11 6 -0.001241919 0.000121397 -0.002082026 12 1 -0.000100225 0.000041102 -0.000144526 13 1 -0.000125015 0.000021246 -0.000256034 14 6 -0.001241803 -0.000121357 -0.002081940 15 1 -0.000124999 -0.000021237 -0.000256021 16 1 -0.000100219 -0.000041101 -0.000144526 17 8 0.000502435 0.000000011 0.000737196 18 8 0.001557521 -0.000000165 0.001866631 19 16 0.002467993 0.000000095 0.003607175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607175 RMS 0.000851506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724235 0.744145 -0.722537 2 6 0 -0.724203 -0.744088 -0.722585 3 6 0 -1.865525 -1.416018 -0.078279 4 6 0 -2.893806 -0.728947 0.455127 5 6 0 -2.893844 0.728834 0.455163 6 6 0 -1.865596 1.415984 -0.078206 7 1 0 -1.842968 -2.506122 -0.067213 8 1 0 -3.746790 -1.229529 0.911757 9 1 0 -3.746856 1.229348 0.911813 10 1 0 -1.843096 2.506089 -0.067085 11 6 0 0.263703 -1.478516 -1.265587 12 1 0 1.093748 -1.074930 -1.829854 13 1 0 0.280068 -2.559383 -1.230392 14 6 0 0.263650 1.478651 -1.265472 15 1 0 0.279968 2.559515 -1.230206 16 1 0 1.093724 1.075137 -1.829748 17 8 0 3.121300 -0.000007 -0.193017 18 8 0 1.421990 -0.000026 1.840809 19 16 0 1.911260 -0.000004 0.524765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 H 3.499321 2.187672 1.090393 2.129660 3.441243 8 H 3.962593 3.470267 2.134036 1.089345 2.184302 9 H 3.470268 3.962592 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922187 3.441243 2.129660 11 C 2.492218 1.345435 2.438692 3.673224 4.219417 12 H 2.800044 2.154170 3.455669 4.608843 4.937181 13 H 3.489962 2.135819 2.690393 4.032982 4.871055 14 C 1.345435 2.492217 3.784432 4.219418 3.673225 15 H 2.135819 3.489962 4.662075 4.871055 4.032982 16 H 2.154170 2.800044 4.246251 4.937182 4.608844 17 O 3.952505 3.952467 5.185237 6.093681 6.093711 18 O 3.425027 3.425020 4.061488 4.591028 4.591043 19 S 3.009211 3.009187 4.078340 4.860542 4.860563 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012210 4.305464 2.492511 0.000000 11 C 3.784432 2.632515 4.570216 5.306429 4.663913 12 H 4.246250 3.712077 5.565172 6.021452 4.955411 13 H 4.662076 2.421384 4.751094 5.929556 5.614277 14 C 2.438692 4.663912 5.306429 4.570217 2.632516 15 H 2.690393 5.614275 5.929556 4.751095 2.421384 16 H 3.455669 4.955411 6.021454 5.565173 3.712076 17 O 5.185301 5.562409 7.064199 7.064243 5.562517 18 O 4.061517 4.536630 5.393617 5.393641 4.536678 19 S 4.078387 4.552503 5.803018 5.803050 4.552579 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.081563 1.795837 0.000000 14 C 2.957167 2.743786 4.038219 0.000000 15 H 4.038219 3.772401 5.118898 1.081563 0.000000 16 H 2.743785 2.150067 3.772399 1.081782 1.795837 17 O 3.391498 2.818806 3.962216 3.391570 3.962333 18 O 3.630049 3.838871 4.157712 3.630043 4.157715 19 S 2.847068 2.714410 3.505963 2.847101 3.506020 16 17 18 19 16 H 0.000000 17 O 2.818845 0.000000 18 O 3.838843 2.650302 0.000000 19 S 2.714410 1.406915 1.404050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587239 0.6541155 0.6309362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1282401951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.820833435694E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639789 0.000015692 -0.000927684 2 6 -0.000639813 -0.000015683 -0.000927707 3 6 -0.000268095 -0.000003091 -0.000254101 4 6 0.000130838 -0.000008566 0.000482713 5 6 0.000130841 0.000008566 0.000482709 6 6 -0.000268072 0.000003099 -0.000254087 7 1 -0.000022990 0.000000049 -0.000026214 8 1 0.000042432 0.000002110 0.000088489 9 1 0.000042431 -0.000002110 0.000088487 10 1 -0.000022988 -0.000000048 -0.000026213 11 6 -0.001114954 0.000119512 -0.001862097 12 1 -0.000092600 0.000036265 -0.000135184 13 1 -0.000107971 0.000018789 -0.000220961 14 6 -0.001114864 -0.000119470 -0.001862039 15 1 -0.000107958 -0.000018780 -0.000220952 16 1 -0.000092595 -0.000036264 -0.000135185 17 8 0.000468998 0.000000007 0.000738736 18 8 0.001555895 -0.000000156 0.001753757 19 16 0.002121251 0.000000080 0.003217532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217532 RMS 0.000773202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746147 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729085 0.744177 -0.729565 2 6 0 -0.729053 -0.744120 -0.729613 3 6 0 -1.867553 -1.416103 -0.080307 4 6 0 -2.892799 -0.728981 0.458814 5 6 0 -2.892837 0.728868 0.458850 6 6 0 -1.867624 1.416069 -0.080233 7 1 0 -1.845133 -2.506200 -0.069797 8 1 0 -3.743354 -1.229488 0.920019 9 1 0 -3.743420 1.229307 0.920074 10 1 0 -1.845260 2.506167 -0.069670 11 6 0 0.255556 -1.477653 -1.279310 12 1 0 1.085776 -1.071483 -1.841365 13 1 0 0.270884 -2.558572 -1.249321 14 6 0 0.255504 1.477788 -1.279194 15 1 0 0.270785 2.558705 -1.249134 16 1 0 1.085753 1.071690 -1.841259 17 8 0 3.123949 -0.000007 -0.188777 18 8 0 1.430976 -0.000026 1.850663 19 16 0 1.916962 -0.000004 0.533606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832172 2.437785 1.346818 7 H 3.499401 2.187674 1.090378 2.129681 3.441339 8 H 3.962613 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184310 1.089339 10 H 2.187674 3.499401 3.922347 3.441339 2.129681 11 C 2.491639 1.345248 2.439055 3.673381 4.219278 12 H 2.797577 2.153315 3.455755 4.608383 4.935748 13 H 3.489733 2.135932 2.691606 4.034107 4.871780 14 C 1.345248 2.491639 3.784086 4.219279 3.673381 15 H 2.135932 3.489732 4.662376 4.871780 4.034107 16 H 2.153314 2.797577 4.244064 4.935750 4.608384 17 O 3.961329 3.961292 5.189623 6.095247 6.095277 18 O 3.446342 3.446335 4.076053 4.600397 4.600412 19 S 3.025057 3.025034 4.087148 4.865265 4.865287 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305503 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 C 3.784086 2.633196 4.570548 5.306292 4.663419 12 H 4.244063 3.713097 5.565133 6.019994 4.952722 13 H 4.662376 2.423127 4.752537 5.930341 5.614376 14 C 2.439055 4.663419 5.306293 4.570549 2.633196 15 H 2.691606 5.614375 5.930341 4.752537 2.423127 16 H 3.455755 4.952722 6.019995 5.565134 3.713097 17 O 5.189687 5.566591 7.064057 7.064101 5.566699 18 O 4.076082 4.549941 5.399201 5.399226 4.549990 19 S 4.087194 4.560534 5.805181 5.805213 4.560609 11 12 13 14 15 11 C 0.000000 12 H 1.081733 0.000000 13 H 1.081443 1.796107 0.000000 14 C 2.955441 2.739374 4.036500 0.000000 15 H 4.036500 3.767388 5.117277 1.081443 0.000000 16 H 2.739373 2.143172 3.767386 1.081733 1.796107 17 O 3.405933 2.834299 3.976304 3.406004 3.976419 18 O 3.655369 3.859825 4.183523 3.655363 4.183526 19 S 2.868864 2.734853 3.526283 2.868896 3.526338 16 17 18 19 16 H 0.000000 17 O 2.834338 0.000000 18 O 3.859797 2.650561 0.000000 19 S 2.734853 1.406647 1.403859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466865 0.6510492 0.6297515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8190423025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.854856682611E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612286 0.000012618 -0.000889950 2 6 -0.000612306 -0.000012604 -0.000889969 3 6 -0.000263748 -0.000000312 -0.000266721 4 6 0.000141516 -0.000009504 0.000461921 5 6 0.000141519 0.000009504 0.000461923 6 6 -0.000263729 0.000000323 -0.000266705 7 1 -0.000024030 0.000000250 -0.000029682 8 1 0.000043379 0.000002219 0.000084559 9 1 0.000043378 -0.000002219 0.000084557 10 1 -0.000024028 -0.000000249 -0.000029681 11 6 -0.001005856 0.000108670 -0.001668368 12 1 -0.000085374 0.000030981 -0.000125836 13 1 -0.000094522 0.000015973 -0.000191425 14 6 -0.001005789 -0.000108629 -0.001668334 15 1 -0.000094512 -0.000015966 -0.000191419 16 1 -0.000085370 -0.000030979 -0.000125838 17 8 0.000434864 0.000000003 0.000724282 18 8 0.001535457 -0.000000149 0.001643724 19 16 0.001831439 0.000000069 0.002882961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882961 RMS 0.000704570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712857 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734110 0.744201 -0.736892 2 6 0 -0.734079 -0.744144 -0.736941 3 6 0 -1.869695 -1.416183 -0.082602 4 6 0 -2.891649 -0.729011 0.462647 5 6 0 -2.891687 0.728897 0.462682 6 6 0 -1.869766 1.416149 -0.082528 7 1 0 -1.847553 -2.506280 -0.072898 8 1 0 -3.739627 -1.229451 0.928632 9 1 0 -3.739693 1.229271 0.928687 10 1 0 -1.847680 2.506247 -0.072770 11 6 0 0.247517 -1.476822 -1.292735 12 1 0 1.077733 -1.068304 -1.853010 13 1 0 0.262049 -2.557757 -1.267253 14 6 0 0.247465 1.476957 -1.292619 15 1 0 0.261951 2.557891 -1.267065 16 1 0 1.077709 1.068511 -1.852905 17 8 0 3.126611 -0.000007 -0.184285 18 8 0 1.440589 -0.000027 1.860737 19 16 0 1.922354 -0.000004 0.542260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 H 3.499467 2.187671 1.090366 2.129702 3.441429 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187670 3.499467 3.922504 3.441429 2.129702 11 C 2.491084 1.345086 2.439402 3.673547 4.219157 12 H 2.795294 2.152522 3.455820 4.607969 4.934435 13 H 3.489490 2.136047 2.692753 4.035179 4.872455 14 C 1.345086 2.491083 3.783750 4.219157 3.673547 15 H 2.136046 3.489490 4.662631 4.872455 4.035179 16 H 2.152522 2.795294 4.242035 4.934437 4.607969 17 O 3.970439 3.970402 5.194128 6.096673 6.096702 18 O 3.468555 3.468548 4.091460 4.610245 4.610261 19 S 3.040868 3.040845 4.095809 4.869539 4.869561 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305544 2.458722 0.000000 10 H 1.090366 5.012527 4.305544 2.492649 0.000000 11 C 3.783750 2.633838 4.570884 5.306175 4.662940 12 H 4.242035 3.714010 5.565110 6.018661 4.950223 13 H 4.662632 2.424778 4.753916 5.931077 5.614435 14 C 2.439402 4.662939 5.306176 4.570884 2.633838 15 H 2.692753 5.614434 5.931077 4.753916 2.424778 16 H 3.455820 4.950223 6.018663 5.565111 3.714010 17 O 5.194192 5.571007 7.063663 7.063707 5.571114 18 O 4.091490 4.564222 5.405085 5.405110 4.564272 19 S 4.095855 4.568593 5.806794 5.806826 4.568667 11 12 13 14 15 11 C 0.000000 12 H 1.081691 0.000000 13 H 1.081333 1.796364 0.000000 14 C 2.953780 2.735276 4.034821 0.000000 15 H 4.034821 3.762728 5.115649 1.081333 0.000000 16 H 2.735275 2.136814 3.762726 1.081690 1.796364 17 O 3.420355 2.850229 3.990066 3.420425 3.990180 18 O 3.680860 3.881340 4.208950 3.680854 4.208953 19 S 2.890204 2.755353 3.545850 2.890234 3.545903 16 17 18 19 16 H 0.000000 17 O 2.850266 0.000000 18 O 3.881313 2.650431 0.000000 19 S 2.755352 1.406450 1.403738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347550 0.6479952 0.6285592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5099369590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.886060368322E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581392 0.000010288 -0.000846374 2 6 -0.000581408 -0.000010269 -0.000846387 3 6 -0.000256991 0.000002561 -0.000271396 4 6 0.000147547 -0.000010381 0.000436072 5 6 0.000147549 0.000010381 0.000436077 6 6 -0.000256974 -0.000002549 -0.000271378 7 1 -0.000024519 0.000000521 -0.000031682 8 1 0.000043565 0.000002302 0.000079754 9 1 0.000043565 -0.000002302 0.000079755 10 1 -0.000024516 -0.000000519 -0.000031679 11 6 -0.000912135 0.000094137 -0.001499195 12 1 -0.000078757 0.000025874 -0.000116938 13 1 -0.000083794 0.000013223 -0.000166732 14 6 -0.000912085 -0.000094098 -0.001499177 15 1 -0.000083787 -0.000013217 -0.000166729 16 1 -0.000078754 -0.000025872 -0.000116940 17 8 0.000399969 0.000000000 0.000696744 18 8 0.001499750 -0.000000142 0.001537592 19 16 0.001593167 0.000000063 0.002598613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598613 RMS 0.000644407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88512 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739272 0.744219 -0.744451 2 6 0 -0.739240 -0.744162 -0.744500 3 6 0 -1.871931 -1.416255 -0.085122 4 6 0 -2.890380 -0.729037 0.466568 5 6 0 -2.890418 0.728923 0.466604 6 6 0 -1.872002 1.416222 -0.085048 7 1 0 -1.850190 -2.506359 -0.076424 8 1 0 -3.735661 -1.229418 0.937480 9 1 0 -3.735728 1.229238 0.937536 10 1 0 -1.850318 2.506325 -0.076296 11 6 0 0.239563 -1.476055 -1.305881 12 1 0 1.069629 -1.065424 -1.864759 13 1 0 0.253469 -2.556982 -1.284299 14 6 0 0.239511 1.476190 -1.305766 15 1 0 0.253372 2.557116 -1.284111 16 1 0 1.069606 1.065631 -1.864654 17 8 0 3.129257 -0.000007 -0.179622 18 8 0 1.450749 -0.000028 1.870999 19 16 0 1.927486 -0.000004 0.550763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 H 3.499522 2.187664 1.090355 2.129720 3.441511 8 H 3.962636 3.470312 2.134037 1.089330 2.184322 9 H 3.470313 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499522 3.922650 3.441511 2.129720 11 C 2.490570 1.344943 2.439720 3.673711 4.219053 12 H 2.793210 2.151790 3.455860 4.607593 4.933245 13 H 3.489254 2.136158 2.693809 4.036174 4.873075 14 C 1.344943 2.490570 3.783438 4.219054 3.673712 15 H 2.136158 3.489254 4.662850 4.873074 4.036174 16 H 2.151790 2.793210 4.240181 4.933246 4.607594 17 O 3.979751 3.979715 5.198709 6.097957 6.097986 18 O 3.491514 3.491507 4.107592 4.620528 4.620544 19 S 3.056639 3.056617 4.104350 4.873439 4.873460 6 7 8 9 10 6 C 0.000000 7 H 3.922650 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090355 5.012684 4.305583 2.492705 0.000000 11 C 3.783438 2.634418 4.571204 5.306078 4.662492 12 H 4.240180 3.714806 5.565092 6.017456 4.947937 13 H 4.662851 2.426295 4.755196 5.931753 5.614470 14 C 2.439721 4.662492 5.306078 4.571205 2.634418 15 H 2.693809 5.614469 5.931753 4.755196 2.426295 16 H 3.455860 4.947938 6.017458 5.565093 3.714805 17 O 5.198773 5.575603 7.063036 7.063080 5.575710 18 O 4.107622 4.579339 5.411258 5.411284 4.579389 19 S 4.104395 4.576682 5.807947 5.807979 4.576756 11 12 13 14 15 11 C 0.000000 12 H 1.081652 0.000000 13 H 1.081232 1.796607 0.000000 14 C 2.952245 2.731551 4.033253 0.000000 15 H 4.033253 3.758487 5.114098 1.081232 0.000000 16 H 2.731550 2.131055 3.758486 1.081652 1.796607 17 O 3.434751 2.866509 4.003572 3.434820 4.003685 18 O 3.706507 3.903358 4.234075 3.706501 4.234078 19 S 2.911175 2.775930 3.564817 2.911204 3.564868 16 17 18 19 16 H 0.000000 17 O 2.866545 0.000000 18 O 3.903332 2.649988 0.000000 19 S 2.775928 1.406313 1.403674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229349 0.6449559 0.6273565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2011539593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.914749035519E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548782 0.000008552 -0.000799020 2 6 -0.000548793 -0.000008531 -0.000799028 3 6 -0.000248016 0.000005187 -0.000269153 4 6 0.000149180 -0.000011101 0.000406387 5 6 0.000149183 0.000011101 0.000406397 6 6 -0.000248000 -0.000005174 -0.000269134 7 1 -0.000024464 0.000000810 -0.000032357 8 1 0.000043028 0.000002357 0.000074321 9 1 0.000043028 -0.000002357 0.000074321 10 1 -0.000024462 -0.000000808 -0.000032355 11 6 -0.000831531 0.000079179 -0.001352306 12 1 -0.000072844 0.000021294 -0.000108735 13 1 -0.000075116 0.000010768 -0.000146185 14 6 -0.000831495 -0.000079141 -0.001352302 15 1 -0.000075111 -0.000010763 -0.000146184 16 1 -0.000072843 -0.000021292 -0.000108738 17 8 0.000364571 -0.000000003 0.000659120 18 8 0.001452363 -0.000000136 0.001436328 19 16 0.001400105 0.000000058 0.002358622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358622 RMS 0.000591546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996396 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12941 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744535 0.744233 -0.752177 2 6 0 -0.744503 -0.744175 -0.752226 3 6 0 -1.874240 -1.416320 -0.087815 4 6 0 -2.889021 -0.729060 0.470524 5 6 0 -2.889059 0.728946 0.470559 6 6 0 -1.874311 1.416286 -0.087741 7 1 0 -1.853001 -2.506432 -0.080270 8 1 0 -3.731515 -1.229390 0.946450 9 1 0 -3.731582 1.229209 0.946505 10 1 0 -1.853128 2.506399 -0.080142 11 6 0 0.231670 -1.475364 -1.318779 12 1 0 1.061462 -1.062843 -1.876603 13 1 0 0.245073 -2.556267 -1.300578 14 6 0 0.231619 1.475500 -1.318664 15 1 0 0.244976 2.556403 -1.300390 16 1 0 1.061439 1.063051 -1.876499 17 8 0 3.131860 -0.000007 -0.174870 18 8 0 1.461380 -0.000029 1.881418 19 16 0 1.932415 -0.000003 0.559157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 H 3.499568 2.187656 1.090345 2.129733 3.441584 8 H 3.962647 3.470327 2.134038 1.089327 2.184327 9 H 3.470328 3.962647 3.393871 2.184327 1.089326 10 H 2.187656 3.499568 3.922783 3.441584 2.129733 11 C 2.490106 1.344818 2.440004 3.673866 4.218965 12 H 2.791323 2.151113 3.455873 4.607248 4.932170 13 H 3.489036 2.136265 2.694766 4.037082 4.873637 14 C 1.344818 2.490106 3.783154 4.218966 3.673866 15 H 2.136265 3.489035 4.663039 4.873637 4.037082 16 H 2.151113 2.791323 4.238500 4.932171 4.607249 17 O 3.989187 3.989151 5.203322 6.099103 6.099133 18 O 3.515083 3.515075 4.124333 4.631209 4.631226 19 S 3.072384 3.072362 4.112803 4.877051 4.877072 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393871 2.492751 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012830 4.305618 2.492751 0.000000 11 C 3.783154 2.634930 4.571499 5.305996 4.662085 12 H 4.238499 3.715488 5.565070 6.016371 4.945867 13 H 4.663040 2.427663 4.756363 5.932368 5.614490 14 C 2.440004 4.662085 5.305997 4.571500 2.634930 15 H 2.694766 5.614489 5.932368 4.756363 2.427662 16 H 3.455873 4.945867 6.016372 5.565070 3.715488 17 O 5.203386 5.580318 7.062200 7.062244 5.580425 18 O 4.124363 4.595149 5.417717 5.417743 4.595200 19 S 4.112848 4.584803 5.808743 5.808774 4.584876 11 12 13 14 15 11 C 0.000000 12 H 1.081618 0.000000 13 H 1.081139 1.796834 0.000000 14 C 2.950865 2.728209 4.031831 0.000000 15 H 4.031831 3.754679 5.112670 1.081139 0.000000 16 H 2.728208 2.125894 3.754677 1.081617 1.796834 17 O 3.449103 2.883066 4.016868 3.449172 4.016980 18 O 3.732300 3.925842 4.258973 3.732295 4.258977 19 S 2.931871 2.796626 3.583326 2.931899 3.583376 16 17 18 19 16 H 0.000000 17 O 2.883102 0.000000 18 O 3.925816 2.649306 0.000000 19 S 2.796624 1.406223 1.403655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112315 0.6419311 0.6261408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8928857972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.941186432192E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515699 0.000007291 -0.000749749 2 6 -0.000515708 -0.000007268 -0.000749755 3 6 -0.000237195 0.000007374 -0.000261415 4 6 0.000146928 -0.000011594 0.000374227 5 6 0.000146932 0.000011594 0.000374238 6 6 -0.000237180 -0.000007360 -0.000261396 7 1 -0.000023928 0.000001075 -0.000031945 8 1 0.000041851 0.000002381 0.000068511 9 1 0.000041851 -0.000002381 0.000068512 10 1 -0.000023926 -0.000001073 -0.000031942 11 6 -0.000762068 0.000065510 -0.001225129 12 1 -0.000067652 0.000017381 -0.000101320 13 1 -0.000067996 0.000008699 -0.000129119 14 6 -0.000762042 -0.000065473 -0.001225134 15 1 -0.000067992 -0.000008694 -0.000129119 16 1 -0.000067651 -0.000017378 -0.000101323 17 8 0.000329151 -0.000000005 0.000614407 18 8 0.001396811 -0.000000130 0.001340749 19 16 0.001245515 0.000000054 0.002156702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156702 RMS 0.000544950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247576 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749871 0.744244 -0.760013 2 6 0 -0.749840 -0.744186 -0.760062 3 6 0 -1.876603 -1.416375 -0.090634 4 6 0 -2.887604 -0.729080 0.474459 5 6 0 -2.887642 0.728966 0.474495 6 6 0 -1.876674 1.416342 -0.090560 7 1 0 -1.855936 -2.506498 -0.084335 8 1 0 -3.727250 -1.229364 0.955432 9 1 0 -3.727316 1.229184 0.955488 10 1 0 -1.856063 2.506465 -0.084206 11 6 0 0.223816 -1.474754 -1.331463 12 1 0 1.053219 -1.060544 -1.888550 13 1 0 0.236800 -2.555622 -1.316209 14 6 0 0.223765 1.474890 -1.331347 15 1 0 0.236704 2.555758 -1.316021 16 1 0 1.053196 1.060752 -1.888446 17 8 0 3.134392 -0.000007 -0.170104 18 8 0 1.472412 -0.000030 1.891971 19 16 0 1.937199 -0.000003 0.567487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 H 3.499606 2.187647 1.090337 2.129743 3.441647 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922899 3.441647 2.129743 11 C 2.489693 1.344706 2.440251 3.674006 4.218890 12 H 2.789622 2.150486 3.455861 4.606926 4.931198 13 H 3.488838 2.136366 2.695624 4.037902 4.874144 14 C 1.344706 2.489693 3.782900 4.218890 3.674006 15 H 2.136366 3.488838 4.663205 4.874144 4.037902 16 H 2.150486 2.789622 4.236981 4.931199 4.606927 17 O 3.998675 3.998638 5.207925 6.100118 6.100147 18 O 3.539140 3.539132 4.141577 4.642262 4.642278 19 S 3.088123 3.088102 4.121203 4.880464 4.880485 6 7 8 9 10 6 C 0.000000 7 H 3.922899 0.000000 8 H 3.393890 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 C 3.782900 2.635373 4.571763 5.305927 4.661722 12 H 4.236980 3.716068 5.565035 6.015390 4.944000 13 H 4.663205 2.428883 4.757415 5.932923 5.614502 14 C 2.440251 4.661721 5.305927 4.571764 2.635373 15 H 2.695624 5.614501 5.932923 4.757416 2.428883 16 H 3.455861 4.944000 6.015391 5.565036 3.716068 17 O 5.207989 5.585090 7.061181 7.061225 5.585196 18 O 4.141608 4.611515 5.424468 5.424494 4.611566 19 S 4.121248 4.592957 5.809286 5.809317 4.593030 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.081054 1.797046 0.000000 14 C 2.949644 2.725233 4.030562 0.000000 15 H 4.030562 3.751283 5.111380 1.081054 0.000000 16 H 2.725232 2.121295 3.751282 1.081585 1.797046 17 O 3.463392 2.899841 4.029983 3.463460 4.030094 18 O 3.758235 3.948766 4.283714 3.758230 4.283719 19 S 2.952386 2.817497 3.601507 2.952412 3.601556 16 17 18 19 16 H 0.000000 17 O 2.899876 0.000000 18 O 3.948741 2.648459 0.000000 19 S 2.817493 1.406169 1.403668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996495 0.6389188 0.6249093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5852659514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.965603248994E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483066 0.000006407 -0.000700181 2 6 -0.000483070 -0.000006385 -0.000700182 3 6 -0.000225031 0.000009052 -0.000249761 4 6 0.000141492 -0.000011828 0.000340941 5 6 0.000141495 0.000011830 0.000340955 6 6 -0.000225022 -0.000009039 -0.000249750 7 1 -0.000023004 0.000001285 -0.000030714 8 1 0.000040149 0.000002373 0.000062565 9 1 0.000040148 -0.000002373 0.000062564 10 1 -0.000023003 -0.000001284 -0.000030714 11 6 -0.000702045 0.000053809 -0.001115038 12 1 -0.000063139 0.000014132 -0.000094688 13 1 -0.000062077 0.000007016 -0.000114922 14 6 -0.000702031 -0.000053774 -0.001115052 15 1 -0.000062076 -0.000007011 -0.000114925 16 1 -0.000063137 -0.000014129 -0.000094688 17 8 0.000294304 -0.000000001 0.000565464 18 8 0.001336387 -0.000000107 0.001251467 19 16 0.001122724 0.000000028 0.001986656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986656 RMS 0.000503754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516377 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61801 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755259 0.744252 -0.767909 2 6 0 -0.755228 -0.744194 -0.767958 3 6 0 -1.879001 -1.416422 -0.093534 4 6 0 -2.886159 -0.729097 0.478328 5 6 0 -2.886196 0.728983 0.478364 6 6 0 -1.879072 1.416389 -0.093460 7 1 0 -1.858951 -2.506556 -0.088519 8 1 0 -3.722921 -1.229342 0.964332 9 1 0 -3.722987 1.229161 0.964388 10 1 0 -1.859078 2.506523 -0.088390 11 6 0 0.215979 -1.474219 -1.343967 12 1 0 1.044882 -1.058499 -1.900615 13 1 0 0.228605 -2.555046 -1.331299 14 6 0 0.215928 1.474355 -1.343851 15 1 0 0.228509 2.555183 -1.331111 16 1 0 1.044859 1.058707 -1.900511 17 8 0 3.136827 -0.000007 -0.165395 18 8 0 1.483784 -0.000031 1.902641 19 16 0 1.941892 -0.000003 0.575794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962670 3.470360 2.134039 1.089319 2.184333 9 H 3.470360 3.962669 3.393906 2.184333 1.089319 10 H 2.187639 3.499637 3.923000 3.441701 2.129749 11 C 2.489329 1.344606 2.440464 3.674128 4.218824 12 H 2.788089 2.149905 3.455827 4.606621 4.930315 13 H 3.488662 2.136461 2.696392 4.038637 4.874599 14 C 1.344606 2.489329 3.782673 4.218825 3.674129 15 H 2.136461 3.488662 4.663351 4.874599 4.038637 16 H 2.149905 2.788089 4.235609 4.930316 4.606621 17 O 4.008152 4.008116 5.212478 6.101009 6.101038 18 O 3.563581 3.563573 4.159231 4.653666 4.653682 19 S 3.103881 3.103860 4.129585 4.883764 4.883785 6 7 8 9 10 6 C 0.000000 7 H 3.923000 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134038 4.305674 2.458503 0.000000 10 H 1.090330 5.013079 4.305674 2.492821 0.000000 11 C 3.782673 2.635755 4.571995 5.305866 4.661399 12 H 4.235609 3.716558 5.564984 6.014499 4.942319 13 H 4.663351 2.429967 4.758358 5.933421 5.614510 14 C 2.440464 4.661399 5.305867 4.571995 2.635755 15 H 2.696391 5.614510 5.933421 4.758358 2.429967 16 H 3.455827 4.942320 6.014501 5.564985 3.716558 17 O 5.212542 5.589857 7.060007 7.060051 5.589963 18 O 4.159262 4.628311 5.431520 5.431547 4.628363 19 S 4.129629 4.601144 5.809677 5.809708 4.601216 11 12 13 14 15 11 C 0.000000 12 H 1.081555 0.000000 13 H 1.080976 1.797243 0.000000 14 C 2.948574 2.722591 4.029441 0.000000 15 H 4.029441 3.748265 5.110229 1.080976 0.000000 16 H 2.722590 2.117205 3.748264 1.081555 1.797243 17 O 3.477598 2.916785 4.042934 3.477666 4.043044 18 O 3.784313 3.972121 4.308357 3.784308 4.308363 19 S 2.972805 2.838599 3.619475 2.972831 3.619523 16 17 18 19 16 H 0.000000 17 O 2.916819 0.000000 18 O 3.972096 2.647513 0.000000 19 S 2.838596 1.406140 1.403704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881928 0.6359163 0.6236592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2783738127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.988204616118E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451587 0.000005799 -0.000651678 2 6 -0.000451590 -0.000005777 -0.000651678 3 6 -0.000212034 0.000010230 -0.000235652 4 6 0.000133615 -0.000011783 0.000307728 5 6 0.000133616 0.000011786 0.000307734 6 6 -0.000212025 -0.000010217 -0.000235641 7 1 -0.000021813 0.000001427 -0.000028946 8 1 0.000038058 0.000002335 0.000056694 9 1 0.000038059 -0.000002334 0.000056695 10 1 -0.000021811 -0.000001426 -0.000028944 11 6 -0.000649997 0.000044158 -0.001019554 12 1 -0.000059237 0.000011478 -0.000088779 13 1 -0.000057107 0.000005672 -0.000103073 14 6 -0.000649988 -0.000044125 -0.001019572 15 1 -0.000057103 -0.000005668 -0.000103073 16 1 -0.000059238 -0.000011476 -0.000088784 17 8 0.000260695 -0.000000005 0.000514879 18 8 0.001274030 -0.000000105 0.001168915 19 16 0.001025455 0.000000032 0.001842730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842730 RMS 0.000467250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86231 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760679 0.744258 -0.775824 2 6 0 -0.760648 -0.744200 -0.775873 3 6 0 -1.881418 -1.416462 -0.096477 4 6 0 -2.884713 -0.729112 0.482089 5 6 0 -2.884751 0.728999 0.482124 6 6 0 -1.881489 1.416428 -0.096402 7 1 0 -1.862004 -2.506605 -0.092741 8 1 0 -3.718583 -1.229322 0.973067 9 1 0 -3.718649 1.229141 0.973123 10 1 0 -1.862131 2.506573 -0.092612 11 6 0 0.208141 -1.473753 -1.356322 12 1 0 1.036432 -1.056680 -1.912814 13 1 0 0.220451 -2.554535 -1.345940 14 6 0 0.208091 1.473890 -1.356207 15 1 0 0.220355 2.554672 -1.345752 16 1 0 1.036409 1.056888 -1.912711 17 8 0 3.139147 -0.000007 -0.160797 18 8 0 1.495447 -0.000032 1.913412 19 16 0 1.946544 -0.000003 0.584115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499662 2.187631 1.090323 2.129752 3.441746 8 H 3.962681 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499662 3.923084 3.441746 2.129752 11 C 2.489008 1.344515 2.440646 3.674234 4.218766 12 H 2.786706 2.149366 3.455774 4.606326 4.929509 13 H 3.488508 2.136550 2.697077 4.039295 4.875007 14 C 1.344515 2.489008 3.782472 4.218766 3.674234 15 H 2.136550 3.488508 4.663480 4.875007 4.039295 16 H 2.149366 2.786706 4.234369 4.929510 4.606327 17 O 4.017565 4.017529 5.216949 6.101786 6.101815 18 O 3.588324 3.588315 4.177217 4.665410 4.665427 19 S 3.119682 3.119661 4.137977 4.887030 4.887050 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013179 4.305694 2.492847 0.000000 11 C 3.782472 2.636081 4.572195 5.305811 4.661114 12 H 4.234369 3.716972 5.564915 6.013685 4.940807 13 H 4.663480 2.430930 4.759198 5.933866 5.614517 14 C 2.440646 4.661114 5.305812 4.572195 2.636081 15 H 2.697076 5.614516 5.933866 4.759198 2.430930 16 H 3.455774 4.940807 6.013686 5.564916 3.716972 17 O 5.217012 5.594567 7.058705 7.058749 5.594673 18 O 4.177249 4.645432 5.438889 5.438916 4.645485 19 S 4.138021 4.609363 5.810007 5.810038 4.609435 11 12 13 14 15 11 C 0.000000 12 H 1.081526 0.000000 13 H 1.080903 1.797427 0.000000 14 C 2.947643 2.720247 4.028457 0.000000 15 H 4.028457 3.745585 5.109208 1.080903 0.000000 16 H 2.720246 2.113568 3.745584 1.081526 1.797427 17 O 3.491704 2.933860 4.055733 3.491771 4.055842 18 O 3.810534 3.995899 4.332953 3.810530 4.332959 19 S 2.993205 2.859987 3.637327 2.993230 3.637373 16 17 18 19 16 H 0.000000 17 O 2.933894 0.000000 18 O 3.995875 2.646525 0.000000 19 S 2.859983 1.406127 1.403753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768656 0.6329204 0.6223878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9722531578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100917607974E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421750 0.000005417 -0.000605330 2 6 -0.000421756 -0.000005394 -0.000605328 3 6 -0.000198786 0.000010964 -0.000220384 4 6 0.000124081 -0.000011514 0.000275586 5 6 0.000124083 0.000011515 0.000275594 6 6 -0.000198776 -0.000010950 -0.000220366 7 1 -0.000020447 0.000001503 -0.000026871 8 1 0.000035714 0.000002271 0.000051067 9 1 0.000035715 -0.000002272 0.000051070 10 1 -0.000020446 -0.000001501 -0.000026868 11 6 -0.000604704 0.000036367 -0.000936475 12 1 -0.000055869 0.000009326 -0.000083510 13 1 -0.000052883 0.000004610 -0.000093110 14 6 -0.000604698 -0.000036339 -0.000936497 15 1 -0.000052881 -0.000004607 -0.000093112 16 1 -0.000055870 -0.000009323 -0.000083516 17 8 0.000228841 -0.000000010 0.000464918 18 8 0.001212257 -0.000000115 0.001093200 19 16 0.000948173 0.000000051 0.001719931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719931 RMS 0.000434878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766117 0.744263 -0.783724 2 6 0 -0.766086 -0.744204 -0.783773 3 6 0 -1.883842 -1.416494 -0.099431 4 6 0 -2.883294 -0.729126 0.485709 5 6 0 -2.883332 0.729012 0.485745 6 6 0 -1.883913 1.416461 -0.099356 7 1 0 -1.865062 -2.506646 -0.096934 8 1 0 -3.714282 -1.229304 0.981573 9 1 0 -3.714348 1.229123 0.981629 10 1 0 -1.865188 2.506614 -0.096805 11 6 0 0.200290 -1.473348 -1.368552 12 1 0 1.027855 -1.055061 -1.925160 13 1 0 0.212310 -2.554084 -1.360206 14 6 0 0.200239 1.473486 -1.368437 15 1 0 0.212215 2.554222 -1.360019 16 1 0 1.027832 1.055270 -1.925057 17 8 0 3.141334 -0.000007 -0.156355 18 8 0 1.507363 -0.000033 1.924274 19 16 0 1.951194 -0.000003 0.592476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 H 3.499682 2.187624 1.090317 2.129753 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393925 2.184336 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 C 2.488727 1.344433 2.440800 3.674322 4.218712 12 H 2.785458 2.148865 3.455705 4.606041 4.928769 13 H 3.488373 2.136633 2.697688 4.039881 4.875373 14 C 1.344433 2.488727 3.782295 4.218712 3.674322 15 H 2.136633 3.488372 4.663595 4.875373 4.039881 16 H 2.148864 2.785458 4.233246 4.928770 4.606041 17 O 4.026873 4.026837 5.221310 6.102459 6.102488 18 O 3.613301 3.613292 4.195475 4.677490 4.677507 19 S 3.135544 3.135523 4.146406 4.890327 4.890347 6 7 8 9 10 6 C 0.000000 7 H 3.923153 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 C 3.782295 2.636360 4.572364 5.305760 4.660863 12 H 4.233246 3.717321 5.564828 6.012937 4.939445 13 H 4.663595 2.431786 4.759947 5.934264 5.614522 14 C 2.440800 4.660863 5.305760 4.572364 2.636360 15 H 2.697688 5.614521 5.934264 4.759947 2.431785 16 H 3.455705 4.939445 6.012937 5.564829 3.717321 17 O 5.221373 5.599176 7.057303 7.057347 5.599282 18 O 4.195508 4.662793 5.446592 5.446619 4.662847 19 S 4.146450 4.617614 5.810352 5.810383 4.617685 11 12 13 14 15 11 C 0.000000 12 H 1.081499 0.000000 13 H 1.080835 1.797597 0.000000 14 C 2.946834 2.718168 4.027597 0.000000 15 H 4.027597 3.743204 5.108306 1.080835 0.000000 16 H 2.718168 2.110332 3.743203 1.081499 1.797597 17 O 3.505695 2.951035 4.068384 3.505762 4.068493 18 O 3.836900 4.020094 4.357539 3.836897 4.357546 19 S 3.013643 2.881700 3.655135 3.013667 3.655181 16 17 18 19 16 H 0.000000 17 O 2.951069 0.000000 18 O 4.020070 2.645540 0.000000 19 S 2.881696 1.406123 1.403807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656726 0.6299283 0.6210924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6669376113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102868758599E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393918 0.000005199 -0.000561865 2 6 -0.000393921 -0.000005177 -0.000561863 3 6 -0.000185789 0.000011332 -0.000205046 4 6 0.000113625 -0.000011062 0.000245328 5 6 0.000113629 0.000011064 0.000245339 6 6 -0.000185777 -0.000011320 -0.000205029 7 1 -0.000019014 0.000001518 -0.000024686 8 1 0.000033239 0.000002188 0.000045801 9 1 0.000033240 -0.000002188 0.000045803 10 1 -0.000019012 -0.000001516 -0.000024683 11 6 -0.000565132 0.000030157 -0.000863935 12 1 -0.000052950 0.000007583 -0.000078781 13 1 -0.000049258 0.000003772 -0.000084668 14 6 -0.000565133 -0.000030128 -0.000863961 15 1 -0.000049257 -0.000003769 -0.000084670 16 1 -0.000052951 -0.000007581 -0.000078785 17 8 0.000199256 -0.000000013 0.000417350 18 8 0.001153019 -0.000000112 0.001024329 19 16 0.000886104 0.000000054 0.001614021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614021 RMS 0.000406170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35092 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771562 0.744266 -0.791584 2 6 0 -0.771531 -0.744206 -0.791633 3 6 0 -1.886265 -1.416520 -0.102376 4 6 0 -2.881921 -0.729138 0.489166 5 6 0 -2.881959 0.729025 0.489203 6 6 0 -1.886335 1.416487 -0.102301 7 1 0 -1.868098 -2.506679 -0.101051 8 1 0 -3.710054 -1.229288 0.989801 9 1 0 -3.710120 1.229107 0.989858 10 1 0 -1.868225 2.506648 -0.100921 11 6 0 0.192414 -1.472999 -1.380674 12 1 0 1.019141 -1.053620 -1.937659 13 1 0 0.204166 -2.553686 -1.374154 14 6 0 0.192364 1.473136 -1.380560 15 1 0 0.204070 2.553824 -1.373968 16 1 0 1.019117 1.053829 -1.937557 17 8 0 3.143380 -0.000007 -0.152099 18 8 0 1.519504 -0.000035 1.935216 19 16 0 1.955872 -0.000002 0.600896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 H 3.499696 2.187619 1.090312 2.129752 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129753 11 C 2.488481 1.344358 2.440931 3.674394 4.218663 12 H 2.784330 2.148398 3.455624 4.605763 4.928088 13 H 3.488254 2.136711 2.698234 4.040405 4.875700 14 C 1.344358 2.488481 3.782137 4.218663 3.674394 15 H 2.136710 3.488254 4.663698 4.875700 4.040405 16 H 2.148398 2.784330 4.232228 4.928089 4.605763 17 O 4.036044 4.036008 5.225544 6.103040 6.103070 18 O 3.638462 3.638453 4.213962 4.689903 4.689920 19 S 3.151481 3.151460 4.154892 4.893706 4.893726 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492888 0.000000 11 C 3.782137 2.636597 4.572506 5.305711 4.660642 12 H 4.232228 3.717615 5.564725 6.012246 4.938217 13 H 4.663698 2.432546 4.760613 5.934619 5.614526 14 C 2.440931 4.660642 5.305711 4.572506 2.636597 15 H 2.698234 5.614526 5.934619 4.760613 2.432546 16 H 3.455624 4.938217 6.012247 5.564725 3.717614 17 O 5.225607 5.603653 7.055822 7.055866 5.603759 18 O 4.213994 4.680331 5.454645 5.454673 4.680386 19 S 4.154934 4.625895 5.810775 5.810806 4.625965 11 12 13 14 15 11 C 0.000000 12 H 1.081474 0.000000 13 H 1.080772 1.797754 0.000000 14 C 2.946135 2.716324 4.026845 0.000000 15 H 4.026845 3.741089 5.107511 1.080771 0.000000 16 H 2.716324 2.107449 3.741088 1.081474 1.797754 17 O 3.519559 2.968285 4.080892 3.519626 4.081000 18 O 3.863408 4.044696 4.382144 3.863406 4.382152 19 S 3.034159 2.903762 3.672955 3.034183 3.673000 16 17 18 19 16 H 0.000000 17 O 2.968319 0.000000 18 O 4.044674 2.644590 0.000000 19 S 2.903758 1.406121 1.403861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546199 0.6269378 0.6197706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3624678122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104689560492E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368333 0.000005092 -0.000521842 2 6 -0.000368334 -0.000005071 -0.000521838 3 6 -0.000173414 0.000011418 -0.000190320 4 6 0.000102841 -0.000010481 0.000217434 5 6 0.000102845 0.000010484 0.000217446 6 6 -0.000173403 -0.000011407 -0.000190304 7 1 -0.000017594 0.000001489 -0.000022538 8 1 0.000030751 0.000002090 0.000040985 9 1 0.000030752 -0.000002091 0.000040987 10 1 -0.000017592 -0.000001488 -0.000022535 11 6 -0.000530413 0.000025234 -0.000800343 12 1 -0.000050413 0.000006171 -0.000074510 13 1 -0.000046121 0.000003108 -0.000077460 14 6 -0.000530416 -0.000025207 -0.000800371 15 1 -0.000046121 -0.000003105 -0.000077463 16 1 -0.000050415 -0.000006169 -0.000074514 17 8 0.000172237 -0.000000016 0.000373450 18 8 0.001097692 -0.000000109 0.000962048 19 16 0.000835451 0.000000056 0.001521688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521688 RMS 0.000380730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59522 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777006 0.744267 -0.799386 2 6 0 -0.776975 -0.744207 -0.799435 3 6 0 -1.888680 -1.416540 -0.105297 4 6 0 -2.880611 -0.729149 0.492444 5 6 0 -2.880649 0.729035 0.492481 6 6 0 -1.888750 1.416508 -0.105221 7 1 0 -1.871097 -2.506705 -0.105059 8 1 0 -3.705930 -1.229273 0.997722 9 1 0 -3.705995 1.229091 0.997779 10 1 0 -1.871223 2.506673 -0.104929 11 6 0 0.184510 -1.472697 -1.392700 12 1 0 1.010284 -1.052336 -1.950309 13 1 0 0.196005 -2.553337 -1.387824 14 6 0 0.184459 1.472835 -1.392586 15 1 0 0.195909 2.553475 -1.387638 16 1 0 1.010261 1.052546 -1.950208 17 8 0 3.145278 -0.000007 -0.148046 18 8 0 1.531852 -0.000036 1.946229 19 16 0 1.960597 -0.000002 0.609387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 H 3.499706 2.187614 1.090307 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470423 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 C 2.488265 1.344289 2.441040 3.674452 4.218617 12 H 2.783310 2.147965 3.455534 4.605493 4.927461 13 H 3.488151 2.136783 2.698721 4.040871 4.875993 14 C 1.344289 2.488265 3.781998 4.218617 3.674452 15 H 2.136782 3.488151 4.663790 4.875993 4.040871 16 H 2.147964 2.783310 4.231305 4.927461 4.605493 17 O 4.045059 4.045023 5.229640 6.103541 6.103570 18 O 3.663771 3.663762 4.232645 4.702652 4.702669 19 S 3.167499 3.167479 4.163447 4.897206 4.897226 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 C 3.781998 2.636799 4.572624 5.305665 4.660448 12 H 4.231305 3.717861 5.564608 6.011608 4.937110 13 H 4.663790 2.433222 4.761204 5.934936 5.614530 14 C 2.441040 4.660448 5.305665 4.572624 2.636799 15 H 2.698721 5.614530 5.934936 4.761204 2.433222 16 H 3.455533 4.937111 6.011609 5.564609 3.717861 17 O 5.229703 5.607976 7.054284 7.054328 5.608082 18 O 4.232679 4.698004 5.463062 5.463091 4.698059 19 S 4.163489 4.634206 5.811319 5.811350 4.634275 11 12 13 14 15 11 C 0.000000 12 H 1.081450 0.000000 13 H 1.080712 1.797900 0.000000 14 C 2.945532 2.714688 4.026191 0.000000 15 H 4.026191 3.739209 5.106812 1.080712 0.000000 16 H 2.714687 2.104882 3.739208 1.081450 1.797900 17 O 3.533289 2.985590 4.093258 3.533355 4.093366 18 O 3.890053 4.069691 4.406784 3.890052 4.406795 19 S 3.054778 2.926182 3.690820 3.054801 3.690864 16 17 18 19 16 H 0.000000 17 O 2.985625 0.000000 18 O 4.069670 2.643696 0.000000 19 S 2.926178 1.406120 1.403913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437148 0.6239472 0.6184203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0589006751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106394391648E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345101 0.000005058 -0.000485501 2 6 -0.000345102 -0.000005038 -0.000485497 3 6 -0.000161953 0.000011299 -0.000176705 4 6 0.000092221 -0.000009818 0.000192201 5 6 0.000092225 0.000009821 0.000192213 6 6 -0.000161942 -0.000011288 -0.000176690 7 1 -0.000016243 0.000001432 -0.000020520 8 1 0.000028340 0.000001985 0.000036658 9 1 0.000028341 -0.000001985 0.000036660 10 1 -0.000016241 -0.000001431 -0.000020517 11 6 -0.000499840 0.000021341 -0.000744412 12 1 -0.000048192 0.000005026 -0.000070624 13 1 -0.000043382 0.000002582 -0.000071263 14 6 -0.000499848 -0.000021316 -0.000744443 15 1 -0.000043383 -0.000002579 -0.000071267 16 1 -0.000048194 -0.000005024 -0.000070628 17 8 0.000147940 -0.000000017 0.000333982 18 8 0.001047082 -0.000000107 0.000906000 19 16 0.000793272 0.000000059 0.001440353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440353 RMS 0.000358204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83953 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782446 0.744267 -0.807118 2 6 0 -0.782415 -0.744207 -0.807167 3 6 0 -1.891087 -1.416555 -0.108185 4 6 0 -2.879377 -0.729158 0.495535 5 6 0 -2.879414 0.729045 0.495572 6 6 0 -1.891157 1.416523 -0.108109 7 1 0 -1.874047 -2.506724 -0.108943 8 1 0 -3.701927 -1.229259 1.005318 9 1 0 -3.701993 1.229078 1.005376 10 1 0 -1.874172 2.506692 -0.108812 11 6 0 0.176574 -1.472437 -1.404634 12 1 0 1.001287 -1.051192 -1.963103 13 1 0 0.187822 -2.553029 -1.401245 14 6 0 0.176523 1.472575 -1.404521 15 1 0 0.187726 2.553168 -1.401060 16 1 0 1.001263 1.051402 -1.963003 17 8 0 3.147029 -0.000007 -0.144200 18 8 0 1.544396 -0.000037 1.957306 19 16 0 1.965382 -0.000002 0.617950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 H 3.499712 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962714 3.393932 2.184336 1.089297 10 H 2.187611 3.499712 3.923284 3.441860 2.129747 11 C 2.488075 1.344226 2.441132 3.674499 4.218574 12 H 2.782387 2.147562 3.455436 4.605232 4.926882 13 H 3.488061 2.136850 2.699156 4.041286 4.876255 14 C 1.344226 2.488075 3.781875 4.218574 3.674499 15 H 2.136849 3.488061 4.663872 4.876255 4.041286 16 H 2.147561 2.782387 4.230467 4.926882 4.605232 17 O 4.053909 4.053873 5.233595 6.103973 6.104002 18 O 3.689204 3.689194 4.251508 4.715735 4.715753 19 S 3.183600 3.183581 4.172079 4.900851 4.900870 6 7 8 9 10 6 C 0.000000 7 H 3.923284 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134036 4.305729 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 C 3.781875 2.636970 4.572721 5.305620 4.660277 12 H 4.230467 3.718068 5.564482 6.011018 4.936112 13 H 4.663872 2.433823 4.761729 5.935219 5.614534 14 C 2.441132 4.660277 5.305621 4.572721 2.636970 15 H 2.699155 5.614533 5.935218 4.761729 2.433822 16 H 3.455436 4.936112 6.011019 5.564482 3.718067 17 O 5.233658 5.612136 7.052706 7.052750 5.612242 18 O 4.251542 4.715784 5.471854 5.471882 4.715840 19 S 4.172121 4.642547 5.812015 5.812045 4.642615 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.080657 1.798034 0.000000 14 C 2.945012 2.713236 4.025622 0.000000 15 H 4.025622 3.737537 5.106198 1.080657 0.000000 16 H 2.713236 2.102594 3.737537 1.081428 1.798034 17 O 3.546879 3.002933 4.105483 3.546945 4.105591 18 O 3.916828 4.095058 4.431470 3.916828 4.431482 19 S 3.075507 2.948951 3.708749 3.075531 3.708792 16 17 18 19 16 H 0.000000 17 O 3.002968 0.000000 18 O 4.095038 2.642869 0.000000 19 S 2.948947 1.406116 1.403959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329650 0.6209559 0.6170400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7563129513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.107996365109E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324226 0.000005070 -0.000452875 2 6 -0.000324226 -0.000005050 -0.000452870 3 6 -0.000151576 0.000011042 -0.000164453 4 6 0.000082133 -0.000009140 0.000169730 5 6 0.000082137 0.000009143 0.000169743 6 6 -0.000151566 -0.000011031 -0.000164439 7 1 -0.000015003 0.000001358 -0.000018697 8 1 0.000026065 0.000001878 0.000032820 9 1 0.000026066 -0.000001878 0.000032822 10 1 -0.000015002 -0.000001357 -0.000018695 11 6 -0.000472815 0.000018277 -0.000695100 12 1 -0.000046240 0.000004095 -0.000067062 13 1 -0.000040974 0.000002158 -0.000065891 14 6 -0.000472825 -0.000018254 -0.000695132 15 1 -0.000040974 -0.000002156 -0.000065895 16 1 -0.000046242 -0.000004092 -0.000067066 17 8 0.000126376 -0.000000020 0.000299249 18 8 0.001001518 -0.000000105 0.000855662 19 16 0.000757376 0.000000062 0.001368149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368149 RMS 0.000338272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437249 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08383 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787878 0.744265 -0.814775 2 6 0 -0.787847 -0.744205 -0.814823 3 6 0 -1.893484 -1.416566 -0.111038 4 6 0 -2.878224 -0.729166 0.498438 5 6 0 -2.878261 0.729053 0.498475 6 6 0 -1.893554 1.416534 -0.110962 7 1 0 -1.876945 -2.506737 -0.112699 8 1 0 -3.698059 -1.229246 1.012586 9 1 0 -3.698125 1.229065 1.012645 10 1 0 -1.877070 2.506706 -0.112567 11 6 0 0.168608 -1.472213 -1.416479 12 1 0 0.992154 -1.050172 -1.976026 13 1 0 0.179618 -2.552759 -1.414437 14 6 0 0.168557 1.472352 -1.416366 15 1 0 0.179522 2.552899 -1.414253 16 1 0 0.992130 1.050382 -1.975927 17 8 0 3.148636 -0.000008 -0.140557 18 8 0 1.557130 -0.000039 1.968436 19 16 0 1.970231 -0.000001 0.626585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499714 2.187609 1.090297 2.129743 3.441875 8 H 3.962720 3.470450 2.134036 1.089292 2.184334 9 H 3.470451 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499713 3.923307 3.441875 2.129743 11 C 2.487909 1.344169 2.441208 3.674535 4.218534 12 H 2.781551 2.147187 3.455335 4.604981 4.926349 13 H 3.487982 2.136912 2.699544 4.041656 4.876490 14 C 1.344169 2.487909 3.781765 4.218534 3.674535 15 H 2.136912 3.487981 4.663944 4.876489 4.041655 16 H 2.147187 2.781551 4.229707 4.926350 4.604981 17 O 4.062592 4.062556 5.237412 6.104345 6.104374 18 O 3.714743 3.714732 4.270538 4.729152 4.729171 19 S 3.199783 3.199764 4.180794 4.904652 4.904672 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134036 4.305729 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 C 3.781765 2.637114 4.572800 5.305578 4.660127 12 H 4.229707 3.718239 5.564349 6.010473 4.935211 13 H 4.663945 2.434357 4.762196 5.935470 5.614536 14 C 2.441208 4.660126 5.305579 4.572801 2.637114 15 H 2.699543 5.614536 5.935470 4.762196 2.434356 16 H 3.455334 4.935211 6.010474 5.564349 3.718239 17 O 5.237475 5.616132 7.051099 7.051143 5.616237 18 O 4.270573 4.733659 5.481023 5.481052 4.733717 19 S 4.180835 4.650917 5.812878 5.812908 4.650984 11 12 13 14 15 11 C 0.000000 12 H 1.081407 0.000000 13 H 1.080604 1.798157 0.000000 14 C 2.944565 2.711948 4.025127 0.000000 15 H 4.025127 3.736052 5.105658 1.080604 0.000000 16 H 2.711947 2.100554 3.736051 1.081407 1.798157 17 O 3.560328 3.020299 4.117570 3.560394 4.117678 18 O 3.943722 4.120772 4.456204 3.943724 4.456218 19 S 3.096346 2.972049 3.726746 3.096369 3.726789 16 17 18 19 16 H 0.000000 17 O 3.020334 0.000000 18 O 4.120754 2.642110 0.000000 19 S 2.972045 1.406110 1.404001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223781 0.6179634 0.6156284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4547962939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.109507309573E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305627 0.000005105 -0.000423836 2 6 -0.000305626 -0.000005086 -0.000423830 3 6 -0.000142344 0.000010705 -0.000153648 4 6 0.000072811 -0.000008476 0.000149956 5 6 0.000072815 0.000008479 0.000149967 6 6 -0.000142335 -0.000010695 -0.000153635 7 1 -0.000013893 0.000001280 -0.000017090 8 1 0.000023969 0.000001772 0.000029455 9 1 0.000023970 -0.000001772 0.000029456 10 1 -0.000013892 -0.000001278 -0.000017088 11 6 -0.000448845 0.000015866 -0.000651509 12 1 -0.000044510 0.000003337 -0.000063782 13 1 -0.000038839 0.000001818 -0.000061213 14 6 -0.000448856 -0.000015844 -0.000651542 15 1 -0.000038841 -0.000001816 -0.000061216 16 1 -0.000044512 -0.000003335 -0.000063786 17 8 0.000107431 -0.000000022 0.000269201 18 8 0.000960921 -0.000000104 0.000810503 19 16 0.000726204 0.000000066 0.001303635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303635 RMS 0.000320632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475888 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32813 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793302 0.744263 -0.822353 2 6 0 -0.793271 -0.744202 -0.822401 3 6 0 -1.895874 -1.416573 -0.113857 4 6 0 -2.877156 -0.729174 0.501158 5 6 0 -2.877194 0.729060 0.501195 6 6 0 -1.895943 1.416541 -0.113780 7 1 0 -1.879793 -2.506745 -0.116330 8 1 0 -3.694329 -1.229234 1.019535 9 1 0 -3.694394 1.229053 1.019593 10 1 0 -1.879918 2.506714 -0.116198 11 6 0 0.160614 -1.472021 -1.428233 12 1 0 0.982895 -1.049262 -1.989061 13 1 0 0.171394 -2.552522 -1.427413 14 6 0 0.160563 1.472161 -1.428121 15 1 0 0.171297 2.552662 -1.427230 16 1 0 0.982871 1.049473 -1.988963 17 8 0 3.150105 -0.000008 -0.137106 18 8 0 1.570048 -0.000040 1.979613 19 16 0 1.975145 -0.000001 0.635285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184332 1.089287 10 H 2.187607 3.499712 3.923321 3.441886 2.129738 11 C 2.487762 1.344116 2.441271 3.674564 4.218498 12 H 2.780794 2.146840 3.455231 4.604741 4.925859 13 H 3.487912 2.136969 2.699890 4.041985 4.876699 14 C 1.344116 2.487762 3.781667 4.218498 3.674564 15 H 2.136969 3.487912 4.664009 4.876699 4.041985 16 H 2.146840 2.780794 4.229016 4.925859 4.604741 17 O 4.071113 4.071077 5.241097 6.104666 6.104695 18 O 3.740377 3.740366 4.289731 4.742899 4.742917 19 S 3.216043 3.216024 4.189591 4.908616 4.908635 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 C 3.781667 2.637235 4.572865 5.305539 4.659993 12 H 4.229016 3.718382 5.564213 6.009971 4.934398 13 H 4.664009 2.434831 4.762610 5.935694 5.614538 14 C 2.441271 4.659993 5.305539 4.572866 2.637235 15 H 2.699890 5.614538 5.935694 4.762610 2.434831 16 H 3.455231 4.934398 6.009972 5.564213 3.718381 17 O 5.241160 5.619968 7.049475 7.049519 5.620074 18 O 4.289766 4.751626 5.490568 5.490597 4.751684 19 S 4.189632 4.659317 5.813914 5.813943 4.659384 11 12 13 14 15 11 C 0.000000 12 H 1.081387 0.000000 13 H 1.080556 1.798270 0.000000 14 C 2.944181 2.710804 4.024698 0.000000 15 H 4.024698 3.734730 5.105185 1.080556 0.000000 16 H 2.710803 2.098735 3.734729 1.081387 1.798270 17 O 3.573638 3.037675 4.129521 3.573704 4.129630 18 O 3.970724 4.146805 4.480985 3.970727 4.481001 19 S 3.117286 2.995447 3.744811 3.117308 3.744853 16 17 18 19 16 H 0.000000 17 O 3.037711 0.000000 18 O 4.146787 2.641416 0.000000 19 S 2.995443 1.406101 1.404038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119613 0.6149701 0.6141850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1544531229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110937753744E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289141 0.000005141 -0.000398124 2 6 -0.000289133 -0.000005124 -0.000398108 3 6 -0.000134250 0.000010329 -0.000144257 4 6 0.000064390 -0.000007862 0.000132710 5 6 0.000064390 0.000007866 0.000132717 6 6 -0.000134244 -0.000010320 -0.000144250 7 1 -0.000012918 0.000001202 -0.000015695 8 1 0.000022081 0.000001673 0.000026526 9 1 0.000022081 -0.000001673 0.000026524 10 1 -0.000012918 -0.000001201 -0.000015697 11 6 -0.000427516 0.000013972 -0.000612897 12 1 -0.000042963 0.000002721 -0.000060749 13 1 -0.000036935 0.000001544 -0.000057113 14 6 -0.000427522 -0.000013951 -0.000612917 15 1 -0.000036936 -0.000001542 -0.000057116 16 1 -0.000042962 -0.000002718 -0.000060749 17 8 0.000090895 -0.000000027 0.000243541 18 8 0.000924955 -0.000000089 0.000769940 19 16 0.000698646 0.000000058 0.001245712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245712 RMS 0.000304999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509042 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57243 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798719 0.744259 -0.829855 2 6 0 -0.798688 -0.744198 -0.829904 3 6 0 -1.898259 -1.416577 -0.116646 4 6 0 -2.876174 -0.729180 0.503701 5 6 0 -2.876211 0.729067 0.503738 6 6 0 -1.898329 1.416545 -0.116570 7 1 0 -1.882595 -2.506749 -0.119847 8 1 0 -3.690735 -1.229223 1.026177 9 1 0 -3.690801 1.229042 1.026235 10 1 0 -1.882721 2.506718 -0.119715 11 6 0 0.152596 -1.471856 -1.439897 12 1 0 0.973519 -1.048449 -2.002187 13 1 0 0.163154 -2.552314 -1.440185 14 6 0 0.152545 1.471996 -1.439785 15 1 0 0.163058 2.552454 -1.440002 16 1 0 0.973495 1.048660 -2.002089 17 8 0 3.151444 -0.000008 -0.133832 18 8 0 1.583147 -0.000041 1.990827 19 16 0 1.980120 0.000000 0.644044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 H 3.499707 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393919 2.184329 1.089282 10 H 2.187606 3.499707 3.923327 3.441894 2.129733 11 C 2.487632 1.344068 2.441322 3.674586 4.218465 12 H 2.780107 2.146518 3.455126 4.604514 4.925408 13 H 3.487850 2.137023 2.700200 4.042279 4.876888 14 C 1.344068 2.487632 3.781580 4.218465 3.674586 15 H 2.137022 3.487849 4.664066 4.876887 4.042279 16 H 2.146518 2.780107 4.228388 4.925409 4.604514 17 O 4.079482 4.079446 5.244660 6.104941 6.104971 18 O 3.766102 3.766090 4.309084 4.756967 4.756985 19 S 3.232376 3.232357 4.198472 4.912738 4.912757 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134037 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 C 3.781580 2.637336 4.572919 5.305502 4.659875 12 H 4.228388 3.718499 5.564076 6.009508 4.933662 13 H 4.664066 2.435253 4.762979 5.935895 5.614539 14 C 2.441323 4.659875 5.305502 4.572919 2.637336 15 H 2.700199 5.614538 5.935895 4.762979 2.435253 16 H 3.455126 4.933662 6.009509 5.564076 3.718499 17 O 5.244723 5.623655 7.047837 7.047881 5.623761 18 O 4.309120 4.769686 5.500480 5.500510 4.769746 19 S 4.198512 4.667750 5.815120 5.815149 4.667816 11 12 13 14 15 11 C 0.000000 12 H 1.081369 0.000000 13 H 1.080510 1.798373 0.000000 14 C 2.943851 2.709786 4.024323 0.000000 15 H 4.024323 3.733552 5.104768 1.080510 0.000000 16 H 2.709785 2.097110 3.733551 1.081369 1.798374 17 O 3.586813 3.055051 4.141340 3.586879 4.141449 18 O 3.997822 4.173125 4.505810 3.997826 4.505827 19 S 3.138313 3.019111 3.762935 3.138335 3.762976 16 17 18 19 16 H 0.000000 17 O 3.055086 0.000000 18 O 4.173108 2.640782 0.000000 19 S 3.019107 1.406090 1.404070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017204 0.6127093 0.6119764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8553923595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112296939357E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274584 0.000005175 -0.000375427 2 6 -0.000274588 -0.000005158 -0.000375430 3 6 -0.000127174 0.000009945 -0.000136145 4 6 0.000056891 -0.000007288 0.000117745 5 6 0.000056893 0.000007293 0.000117750 6 6 -0.000127171 -0.000009935 -0.000136140 7 1 -0.000012077 0.000001131 -0.000014508 8 1 0.000020395 0.000001580 0.000023991 9 1 0.000020397 -0.000001579 0.000023994 10 1 -0.000012073 -0.000001131 -0.000014503 11 6 -0.000408416 0.000012478 -0.000578546 12 1 -0.000041564 0.000002221 -0.000057930 13 1 -0.000035235 0.000001323 -0.000053519 14 6 -0.000408425 -0.000012458 -0.000578576 15 1 -0.000035233 -0.000001321 -0.000053520 16 1 -0.000041568 -0.000002221 -0.000057938 17 8 0.000076516 -0.000000026 0.000221785 18 8 0.000893086 -0.000000091 0.000733416 19 16 0.000673931 0.000000062 0.001193500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193500 RMS 0.000291106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542084 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81673 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804132 0.744254 -0.837285 2 6 0 -0.804101 -0.744193 -0.837333 3 6 0 -1.900643 -1.416578 -0.119410 4 6 0 -2.875273 -0.729185 0.506079 5 6 0 -2.875310 0.729072 0.506116 6 6 0 -1.900712 1.416547 -0.119334 7 1 0 -1.885359 -2.506749 -0.123265 8 1 0 -3.687272 -1.229213 1.032532 9 1 0 -3.687337 1.229032 1.032591 10 1 0 -1.885483 2.506719 -0.123133 11 6 0 0.144558 -1.471713 -1.451468 12 1 0 0.964040 -1.047722 -2.015384 13 1 0 0.154904 -2.552130 -1.452762 14 6 0 0.144506 1.471853 -1.451357 15 1 0 0.154807 2.552270 -1.452580 16 1 0 0.964015 1.047933 -2.015287 17 8 0 3.152660 -0.000009 -0.130717 18 8 0 1.596425 -0.000043 2.002070 19 16 0 1.985153 0.000000 0.652854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 H 3.499700 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470492 2.134039 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184326 1.089277 10 H 2.187605 3.499699 3.923328 3.441898 2.129727 11 C 2.487517 1.344024 2.441365 3.674604 4.218435 12 H 2.779483 2.146219 3.455023 4.604299 4.924994 13 H 3.487794 2.137072 2.700477 4.042543 4.877057 14 C 1.344024 2.487517 3.781501 4.218435 3.674604 15 H 2.137072 3.487794 4.664116 4.877057 4.042543 16 H 2.146219 2.779483 4.227816 4.924995 4.604299 17 O 4.087709 4.087673 5.248111 6.105176 6.105206 18 O 3.791911 3.791899 4.328595 4.771344 4.771363 19 S 3.248775 3.248756 4.207433 4.917011 4.917030 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393912 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 C 3.781501 2.637420 4.572962 5.305468 4.659770 12 H 4.227817 3.718595 5.563941 6.009082 4.932996 13 H 4.664116 2.435630 4.763309 5.936074 5.614538 14 C 2.441365 4.659770 5.305468 4.572962 2.637420 15 H 2.700477 5.614538 5.936074 4.763308 2.435629 16 H 3.455023 4.932996 6.009083 5.563941 3.718595 17 O 5.248174 5.627205 7.046188 7.046232 5.627311 18 O 4.328631 4.787844 5.510746 5.510777 4.787904 19 S 4.207473 4.676218 5.816488 5.816517 4.676283 11 12 13 14 15 11 C 0.000000 12 H 1.081352 0.000000 13 H 1.080467 1.798469 0.000000 14 C 2.943566 2.708878 4.023996 0.000000 15 H 4.023996 3.732499 5.104400 1.080467 0.000000 16 H 2.708878 2.095655 3.732499 1.081352 1.798469 17 O 3.599857 3.072414 4.153031 3.599924 4.153140 18 O 4.025004 4.199700 4.530673 4.025010 4.530692 19 S 3.159414 3.043006 3.781110 3.159436 3.781151 16 17 18 19 16 H 0.000000 17 O 3.072451 0.000000 18 O 4.199686 2.640198 0.000000 19 S 3.043002 1.406077 1.404100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916600 0.6112017 0.6089832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5577226319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113592856595E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261695 0.000005196 -0.000355380 2 6 -0.000261688 -0.000005181 -0.000355364 3 6 -0.000121054 0.000009573 -0.000129154 4 6 0.000050325 -0.000006801 0.000104787 5 6 0.000050329 0.000006806 0.000104796 6 6 -0.000121048 -0.000009563 -0.000129152 7 1 -0.000011347 0.000001067 -0.000013496 8 1 0.000018907 0.000001496 0.000021798 9 1 0.000018907 -0.000001497 0.000021798 10 1 -0.000011349 -0.000001066 -0.000013499 11 6 -0.000391261 0.000011303 -0.000547908 12 1 -0.000040290 0.000001818 -0.000055318 13 1 -0.000033693 0.000001145 -0.000050335 14 6 -0.000391266 -0.000011287 -0.000547928 15 1 -0.000033699 -0.000001143 -0.000050341 16 1 -0.000040288 -0.000001815 -0.000055316 17 8 0.000063985 -0.000000030 0.000203446 18 8 0.000864767 -0.000000089 0.000700351 19 16 0.000651457 0.000000067 0.001146215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146215 RMS 0.000278701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589879 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06104 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809541 0.744248 -0.844646 2 6 0 -0.809510 -0.744187 -0.844694 3 6 0 -1.903028 -1.416577 -0.122155 4 6 0 -2.874450 -0.729190 0.508303 5 6 0 -2.874487 0.729077 0.508340 6 6 0 -1.903098 1.416545 -0.122079 7 1 0 -1.888089 -2.506747 -0.126597 8 1 0 -3.683931 -1.229204 1.038621 9 1 0 -3.683996 1.229022 1.038680 10 1 0 -1.888214 2.506716 -0.126465 11 6 0 0.136503 -1.471589 -1.462947 12 1 0 0.954469 -1.047068 -2.028632 13 1 0 0.146647 -2.551966 -1.465153 14 6 0 0.136452 1.471730 -1.462836 15 1 0 0.146551 2.552107 -1.464972 16 1 0 0.954444 1.047280 -2.028536 17 8 0 3.153761 -0.000009 -0.127742 18 8 0 1.609877 -0.000044 2.013335 19 16 0 1.990237 0.000001 0.661707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 H 3.499689 2.187605 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393904 2.184322 1.089271 10 H 2.187605 3.499689 3.923323 3.441900 2.129721 11 C 2.487414 1.343983 2.441400 3.674618 4.218407 12 H 2.778915 2.145942 3.454921 4.604096 4.924614 13 H 3.487743 2.137117 2.700726 4.042779 4.877209 14 C 1.343983 2.487414 3.781430 4.218407 3.674618 15 H 2.137117 3.487743 4.664159 4.877209 4.042779 16 H 2.145942 2.778915 4.227295 4.924614 4.604097 17 O 4.095807 4.095770 5.251458 6.105373 6.105402 18 O 3.817802 3.817789 4.348263 4.786018 4.786037 19 S 3.265235 3.265217 4.216473 4.921425 4.921444 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 C 3.781430 2.637491 4.572998 5.305436 4.659675 12 H 4.227295 3.718674 5.563810 6.008690 4.932390 13 H 4.664159 2.435966 4.763604 5.936235 5.614536 14 C 2.441400 4.659675 5.305436 4.572998 2.637491 15 H 2.700726 5.614535 5.936235 4.763603 2.435966 16 H 3.454921 4.932390 6.008690 5.563810 3.718674 17 O 5.251521 5.630629 7.044527 7.044571 5.630736 18 O 4.348300 4.806105 5.521350 5.521382 4.806167 19 S 4.216512 4.684722 5.818006 5.818035 4.684786 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 H 1.080427 1.798556 0.000000 14 C 2.943319 2.708066 4.023709 0.000000 15 H 4.023709 3.731556 5.104073 1.080427 0.000000 16 H 2.708065 2.094348 3.731555 1.081335 1.798556 17 O 3.612777 3.089757 4.164599 3.612844 4.164708 18 O 4.052260 4.226502 4.555571 4.052267 4.555592 19 S 3.180575 3.067099 3.799328 3.180596 3.799367 16 17 18 19 16 H 0.000000 17 O 3.089793 0.000000 18 O 4.226488 2.639657 0.000000 19 S 3.067094 1.406065 1.404127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817831 0.6096626 0.6059916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2615499686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114832307111E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250257 0.000005196 -0.000337576 2 6 -0.000250264 -0.000005180 -0.000337583 3 6 -0.000115721 0.000009219 -0.000123157 4 6 0.000044626 -0.000006361 0.000093593 5 6 0.000044624 0.000006367 0.000093589 6 6 -0.000115715 -0.000009211 -0.000123144 7 1 -0.000010726 0.000001013 -0.000012644 8 1 0.000017603 0.000001420 0.000019896 9 1 0.000017603 -0.000001419 0.000019896 10 1 -0.000010722 -0.000001013 -0.000012639 11 6 -0.000375700 0.000010378 -0.000520397 12 1 -0.000039105 0.000001486 -0.000052867 13 1 -0.000032306 0.000001001 -0.000047513 14 6 -0.000375714 -0.000010360 -0.000520430 15 1 -0.000032299 -0.000001000 -0.000047509 16 1 -0.000039113 -0.000001487 -0.000052879 17 8 0.000053024 -0.000000030 0.000187987 18 8 0.000839406 -0.000000090 0.000670221 19 16 0.000630757 0.000000070 0.001103157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103157 RMS 0.000267551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653456 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30534 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814949 0.744241 -0.851945 2 6 0 -0.814918 -0.744179 -0.851994 3 6 0 -1.905418 -1.416573 -0.124888 4 6 0 -2.873698 -0.729194 0.510384 5 6 0 -2.873735 0.729081 0.510422 6 6 0 -1.905487 1.416542 -0.124811 7 1 0 -1.890796 -2.506742 -0.129861 8 1 0 -3.680702 -1.229195 1.044467 9 1 0 -3.680767 1.229013 1.044526 10 1 0 -1.890920 2.506711 -0.129727 11 6 0 0.128436 -1.471480 -1.474333 12 1 0 0.944819 -1.046478 -2.041912 13 1 0 0.138390 -2.551820 -1.477367 14 6 0 0.128385 1.471622 -1.474223 15 1 0 0.138293 2.551961 -1.477187 16 1 0 0.944794 1.046690 -2.041817 17 8 0 3.154754 -0.000010 -0.124892 18 8 0 1.623500 -0.000046 2.024615 19 16 0 1.995366 0.000001 0.670597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 H 3.499677 2.187605 1.090278 2.129715 3.441901 8 H 3.962748 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187605 3.499677 3.923314 3.441901 2.129715 11 C 2.487321 1.343946 2.441430 3.674629 4.218383 12 H 2.778395 2.145685 3.454823 4.603907 4.924264 13 H 3.487696 2.137160 2.700951 4.042993 4.877347 14 C 1.343946 2.487320 3.781366 4.218383 3.674629 15 H 2.137159 3.487696 4.664197 4.877347 4.042993 16 H 2.145685 2.778395 4.226818 4.924264 4.603907 17 O 4.103786 4.103750 5.254711 6.105532 6.105561 18 O 3.843774 3.843760 4.368086 4.800973 4.800993 19 S 3.281753 3.281735 4.225588 4.925970 4.925988 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 C 3.781366 2.637550 4.573028 5.305407 4.659589 12 H 4.226818 3.718739 5.563683 6.008328 4.931838 13 H 4.664197 2.436268 4.763869 5.936380 5.614532 14 C 2.441430 4.659589 5.305407 4.573029 2.637550 15 H 2.700950 5.614532 5.936380 4.763869 2.436267 16 H 3.454823 4.931838 6.008328 5.563683 3.718739 17 O 5.254775 5.633942 7.042851 7.042896 5.634048 18 O 4.368123 4.824475 5.532274 5.532306 4.824538 19 S 4.225626 4.693266 5.819661 5.819689 4.693329 11 12 13 14 15 11 C 0.000000 12 H 1.081320 0.000000 13 H 1.080389 1.798636 0.000000 14 C 2.943102 2.707335 4.023455 0.000000 15 H 4.023455 3.730706 5.103781 1.080389 0.000000 16 H 2.707335 2.093168 3.730705 1.081320 1.798636 17 O 3.625578 3.107068 4.176048 3.625645 4.176158 18 O 4.079579 4.253501 4.580500 4.079588 4.580523 19 S 3.201782 3.091355 3.817578 3.201802 3.817617 16 17 18 19 16 H 0.000000 17 O 3.107106 0.000000 18 O 4.253489 2.639151 0.000000 19 S 3.091351 1.406052 1.404154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720917 0.6080927 0.6030026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9669757518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116020989233E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240032 0.000005186 -0.000321708 2 6 -0.000240023 -0.000005173 -0.000321687 3 6 -0.000111055 0.000008896 -0.000117929 4 6 0.000039701 -0.000006003 0.000083850 5 6 0.000039710 0.000006006 0.000083871 6 6 -0.000111054 -0.000008886 -0.000117937 7 1 -0.000010185 0.000000966 -0.000011915 8 1 0.000016460 0.000001356 0.000018236 9 1 0.000016462 -0.000001357 0.000018239 10 1 -0.000010188 -0.000000964 -0.000011920 11 6 -0.000361491 0.000009640 -0.000495534 12 1 -0.000038007 0.000001225 -0.000050588 13 1 -0.000031019 0.000000886 -0.000044977 14 6 -0.000361498 -0.000009626 -0.000495554 15 1 -0.000031028 -0.000000884 -0.000044987 16 1 -0.000038001 -0.000001220 -0.000050579 17 8 0.000043346 -0.000000033 0.000174900 18 8 0.000816449 -0.000000089 0.000642529 19 16 0.000611452 0.000000076 0.001063689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063689 RMS 0.000257442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738277 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54965 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820359 0.744233 -0.859188 2 6 0 -0.820327 -0.744171 -0.859236 3 6 0 -1.907814 -1.416568 -0.127613 4 6 0 -2.873012 -0.729198 0.512335 5 6 0 -2.873049 0.729085 0.512373 6 6 0 -1.907884 1.416537 -0.127536 7 1 0 -1.893483 -2.506735 -0.133067 8 1 0 -3.677574 -1.229186 1.050090 9 1 0 -3.677639 1.229005 1.050150 10 1 0 -1.893608 2.506705 -0.132934 11 6 0 0.120361 -1.471384 -1.485627 12 1 0 0.935101 -1.045943 -2.055207 13 1 0 0.130135 -2.551688 -1.489414 14 6 0 0.120309 1.471526 -1.485517 15 1 0 0.130038 2.551830 -1.489234 16 1 0 0.935075 1.046156 -2.055112 17 8 0 3.155644 -0.000010 -0.122149 18 8 0 1.637289 -0.000047 2.035902 19 16 0 2.000534 0.000002 0.679519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470536 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393886 2.184314 1.089261 10 H 2.187605 3.499663 3.923302 3.441899 2.129709 11 C 2.487235 1.343912 2.441454 3.674639 4.218361 12 H 2.777918 2.145447 3.454728 4.603729 4.923941 13 H 3.487652 2.137199 2.701154 4.043187 4.877472 14 C 1.343912 2.487235 3.781306 4.218361 3.674639 15 H 2.137199 3.487652 4.664229 4.877472 4.043187 16 H 2.145446 2.777918 4.226379 4.923941 4.603729 17 O 4.111657 4.111620 5.257877 6.105651 6.105681 18 O 3.869823 3.869809 4.388062 4.816195 4.816215 19 S 3.298323 3.298305 4.234775 4.930632 4.930650 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134044 4.305690 2.458192 0.000000 10 H 1.090275 5.013439 4.305690 2.492984 0.000000 11 C 3.781306 2.637600 4.573054 5.305381 4.659510 12 H 4.226379 3.718793 5.563561 6.007994 4.931332 13 H 4.664230 2.436540 4.764109 5.936511 5.614526 14 C 2.441454 4.659510 5.305381 4.573054 2.637600 15 H 2.701154 5.614526 5.936511 4.764109 2.436540 16 H 3.454728 4.931332 6.007994 5.563561 3.718793 17 O 5.257941 5.637151 7.041156 7.041201 5.637258 18 O 4.388101 4.842960 5.543499 5.543531 4.843025 19 S 4.234813 4.701850 5.821438 5.821466 4.701912 11 12 13 14 15 11 C 0.000000 12 H 1.081306 0.000000 13 H 1.080354 1.798710 0.000000 14 C 2.942910 2.706674 4.023227 0.000000 15 H 4.023227 3.729936 5.103518 1.080354 0.000000 16 H 2.706673 2.092099 3.729936 1.081306 1.798710 17 O 3.638263 3.124340 4.187382 3.638331 4.187494 18 O 4.106954 4.280671 4.605457 4.106964 4.605483 19 S 3.223024 3.115747 3.835855 3.223044 3.835893 16 17 18 19 16 H 0.000000 17 O 3.124377 0.000000 18 O 4.280659 2.638671 0.000000 19 S 3.115742 1.406041 1.404180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625866 0.6064929 0.6000174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6740982734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117163578952E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000230789 0.000005158 -0.000307375 2 6 -0.000230801 -0.000005142 -0.000307392 3 6 -0.000106925 0.000008600 -0.000113392 4 6 0.000035468 -0.000005676 0.000075385 5 6 0.000035458 0.000005682 0.000075367 6 6 -0.000106910 -0.000008594 -0.000113365 7 1 -0.000009721 0.000000925 -0.000011303 8 1 0.000015462 0.000001297 0.000016784 9 1 0.000015463 -0.000001296 0.000016783 10 1 -0.000009717 -0.000000924 -0.000011297 11 6 -0.000348343 0.000009056 -0.000472838 12 1 -0.000036948 0.000001006 -0.000048421 13 1 -0.000029843 0.000000792 -0.000042697 14 6 -0.000348361 -0.000009040 -0.000472875 15 1 -0.000029833 -0.000000792 -0.000042690 16 1 -0.000036961 -0.000001009 -0.000048440 17 8 0.000034701 -0.000000034 0.000163739 18 8 0.000795394 -0.000000091 0.000616839 19 16 0.000593205 0.000000079 0.001027187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027187 RMS 0.000248178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843215 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79395 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825770 0.744224 -0.866378 2 6 0 -0.825739 -0.744162 -0.866426 3 6 0 -1.910219 -1.416562 -0.130335 4 6 0 -2.872385 -0.729200 0.514166 5 6 0 -2.872422 0.729088 0.514204 6 6 0 -1.910288 1.416531 -0.130258 7 1 0 -1.896159 -2.506726 -0.136231 8 1 0 -3.674536 -1.229179 1.055510 9 1 0 -3.674601 1.228997 1.055570 10 1 0 -1.896282 2.506697 -0.136097 11 6 0 0.112279 -1.471298 -1.496829 12 1 0 0.925326 -1.045455 -2.068500 13 1 0 0.121887 -2.551567 -1.501301 14 6 0 0.112227 1.471440 -1.496721 15 1 0 0.121790 2.551710 -1.501122 16 1 0 0.925299 1.045668 -2.068408 17 8 0 3.156435 -0.000011 -0.119501 18 8 0 1.651242 -0.000049 2.047192 19 16 0 2.005735 0.000003 0.688467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 H 3.499647 2.187605 1.090271 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187605 3.499647 3.923287 3.441896 2.129703 11 C 2.487156 1.343880 2.441476 3.674648 4.218340 12 H 2.777479 2.145225 3.454637 4.603563 4.923642 13 H 3.487610 2.137235 2.701340 4.043364 4.877586 14 C 1.343880 2.487156 3.781250 4.218341 3.674648 15 H 2.137235 3.487610 4.664257 4.877586 4.043364 16 H 2.145224 2.777478 4.225975 4.923642 4.603563 17 O 4.119426 4.119389 5.260962 6.105729 6.105758 18 O 3.895949 3.895935 4.408190 4.831670 4.831690 19 S 3.314941 3.314924 4.244030 4.935400 4.935418 6 7 8 9 10 6 C 0.000000 7 H 3.923287 0.000000 8 H 3.393876 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 C 3.781250 2.637644 4.573077 5.305356 4.659437 12 H 4.225975 3.718838 5.563446 6.007685 4.930866 13 H 4.664257 2.436788 4.764328 5.936630 5.614519 14 C 2.441476 4.659437 5.305356 4.573077 2.637644 15 H 2.701340 5.614519 5.936630 4.764328 2.436788 16 H 3.454637 4.930866 6.007685 5.563446 3.718838 17 O 5.261025 5.640266 7.039437 7.039482 5.640373 18 O 4.408229 4.861566 5.555007 5.555039 4.861630 19 S 4.244067 4.710477 5.823323 5.823350 4.710537 11 12 13 14 15 11 C 0.000000 12 H 1.081293 0.000000 13 H 1.080321 1.798778 0.000000 14 C 2.942738 2.706071 4.023022 0.000000 15 H 4.023022 3.729234 5.103277 1.080321 0.000000 16 H 2.706071 2.091123 3.729233 1.081293 1.798779 17 O 3.650836 3.141560 4.198606 3.650904 4.198717 18 O 4.134377 4.307987 4.630440 4.134388 4.630467 19 S 3.244291 3.140245 3.854151 3.244310 3.854188 16 17 18 19 16 H 0.000000 17 O 3.141599 0.000000 18 O 4.307978 2.638213 0.000000 19 S 3.140242 1.406031 1.404208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532678 0.6048644 0.5970374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3830086463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118263847955E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222328 0.000005130 -0.000294342 2 6 -0.000222317 -0.000005119 -0.000294316 3 6 -0.000103218 0.000008333 -0.000109323 4 6 0.000031812 -0.000005418 0.000067887 5 6 0.000031828 0.000005421 0.000067920 6 6 -0.000103220 -0.000008322 -0.000109337 7 1 -0.000009312 0.000000890 -0.000010768 8 1 0.000014583 0.000001245 0.000015492 9 1 0.000014584 -0.000001247 0.000015495 10 1 -0.000009314 -0.000000889 -0.000010771 11 6 -0.000336068 0.000008587 -0.000451937 12 1 -0.000035942 0.000000835 -0.000046389 13 1 -0.000028724 0.000000719 -0.000040606 14 6 -0.000336074 -0.000008577 -0.000451952 15 1 -0.000028739 -0.000000717 -0.000040621 16 1 -0.000035934 -0.000000829 -0.000046376 17 8 0.000026858 -0.000000032 0.000154106 18 8 0.000775805 -0.000000096 0.000592738 19 16 0.000575720 0.000000086 0.000993100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993100 RMS 0.000239587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971593 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03825 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831186 0.744215 -0.873521 2 6 0 -0.831154 -0.744153 -0.873569 3 6 0 -1.912634 -1.416554 -0.133059 4 6 0 -2.871812 -0.729203 0.515887 5 6 0 -2.871849 0.729090 0.515924 6 6 0 -1.912703 1.416524 -0.132982 7 1 0 -1.898827 -2.506717 -0.139362 8 1 0 -3.671579 -1.229171 1.060745 9 1 0 -3.671644 1.228990 1.060805 10 1 0 -1.898951 2.506687 -0.139229 11 6 0 0.104196 -1.471220 -1.507942 12 1 0 0.915504 -1.045006 -2.081779 13 1 0 0.113649 -2.551456 -1.513037 14 6 0 0.104143 1.471362 -1.507834 15 1 0 0.113551 2.551600 -1.512859 16 1 0 0.915478 1.045219 -2.081686 17 8 0 3.157129 -0.000012 -0.116937 18 8 0 1.665354 -0.000051 2.058481 19 16 0 2.010964 0.000003 0.697439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 H 3.499629 2.187605 1.090268 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393867 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129697 11 C 2.487082 1.343851 2.441494 3.674656 4.218322 12 H 2.777071 2.145018 3.454551 4.603408 4.923365 13 H 3.487570 2.137269 2.701511 4.043528 4.877691 14 C 1.343851 2.487082 3.781198 4.218322 3.674656 15 H 2.137269 3.487570 4.664281 4.877691 4.043528 16 H 2.145017 2.777071 4.225600 4.923365 4.603408 17 O 4.127098 4.127061 5.263967 6.105760 6.105790 18 O 3.922152 3.922136 4.428468 4.847384 4.847405 19 S 3.331603 3.331586 4.253349 4.940263 4.940281 6 7 8 9 10 6 C 0.000000 7 H 3.923270 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 C 3.781198 2.637682 4.573097 5.305333 4.659369 12 H 4.225600 3.718876 5.563336 6.007397 4.930434 13 H 4.664281 2.437015 4.764530 5.936740 5.614510 14 C 2.441494 4.659369 5.305333 4.573097 2.637682 15 H 2.701511 5.614510 5.936739 4.764530 2.437015 16 H 3.454551 4.930434 6.007397 5.563336 3.718876 17 O 5.264031 5.643293 7.037686 7.037730 5.643401 18 O 4.428508 4.880294 5.566783 5.566816 4.880362 19 S 4.253386 4.719147 5.825303 5.825330 4.719206 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 H 1.080290 1.798842 0.000000 14 C 2.942582 2.705518 4.022833 0.000000 15 H 4.022833 3.728588 5.103056 1.080290 0.000000 16 H 2.705518 2.090225 3.728588 1.081281 1.798842 17 O 3.663297 3.158718 4.209719 3.663367 4.209832 18 O 4.161842 4.335431 4.655448 4.161855 4.655479 19 S 3.265573 3.164827 3.872461 3.265592 3.872498 16 17 18 19 16 H 0.000000 17 O 3.158757 0.000000 18 O 4.335422 2.637771 0.000000 19 S 3.164823 1.406024 1.404237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441350 0.6032082 0.5940636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0937934821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119324765391E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214457 0.000005078 -0.000282269 2 6 -0.000214467 -0.000005063 -0.000282285 3 6 -0.000099847 0.000008084 -0.000105706 4 6 0.000028665 -0.000005176 0.000061282 5 6 0.000028654 0.000005182 0.000061261 6 6 -0.000099835 -0.000008080 -0.000105681 7 1 -0.000008951 0.000000859 -0.000010307 8 1 0.000013805 0.000001203 0.000014342 9 1 0.000013805 -0.000001202 0.000014339 10 1 -0.000008947 -0.000000859 -0.000010302 11 6 -0.000324405 0.000008202 -0.000432415 12 1 -0.000034938 0.000000688 -0.000044421 13 1 -0.000027691 0.000000659 -0.000038699 14 6 -0.000324427 -0.000008186 -0.000432457 15 1 -0.000027681 -0.000000659 -0.000038691 16 1 -0.000034951 -0.000000691 -0.000044441 17 8 0.000019609 -0.000000041 0.000145655 18 8 0.000757281 -0.000000093 0.000569867 19 16 0.000558777 0.000000094 0.000960928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960928 RMS 0.000231516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120455 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28256 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836605 0.744205 -0.880620 2 6 0 -0.836574 -0.744142 -0.880668 3 6 0 -1.915060 -1.416546 -0.135790 4 6 0 -2.871287 -0.729205 0.517504 5 6 0 -2.871324 0.729092 0.517542 6 6 0 -1.915129 1.416516 -0.135712 7 1 0 -1.901493 -2.506707 -0.142473 8 1 0 -3.668694 -1.229164 1.065809 9 1 0 -3.668758 1.228983 1.065870 10 1 0 -1.901616 2.506677 -0.142338 11 6 0 0.096113 -1.471147 -1.518965 12 1 0 0.905647 -1.044591 -2.095028 13 1 0 0.105423 -2.551353 -1.524630 14 6 0 0.096060 1.471290 -1.518858 15 1 0 0.105325 2.551497 -1.524453 16 1 0 0.905619 1.044804 -2.094938 17 8 0 3.157725 -0.000012 -0.114448 18 8 0 1.679625 -0.000052 2.069763 19 16 0 2.016215 0.000004 0.706431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 H 3.499610 2.187605 1.090265 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184299 9 H 3.470580 3.962764 3.393857 2.184299 1.089245 10 H 2.187605 3.499610 3.923252 3.441887 2.129691 11 C 2.487013 1.343824 2.441511 3.674664 4.218305 12 H 2.776692 2.144824 3.454469 4.603262 4.923107 13 H 3.487531 2.137301 2.701670 4.043679 4.877788 14 C 1.343824 2.487013 3.781148 4.218306 3.674664 15 H 2.137301 3.487530 4.664301 4.877788 4.043679 16 H 2.144824 2.776691 4.225250 4.923107 4.603262 17 O 4.134677 4.134639 5.266894 6.105741 6.105771 18 O 3.948429 3.948414 4.448897 4.863330 4.863351 19 S 3.348305 3.348289 4.262731 4.945212 4.945229 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 C 3.781148 2.637716 4.573116 5.305312 4.659304 12 H 4.225250 3.718909 5.563232 6.007129 4.930033 13 H 4.664301 2.437224 4.764716 5.936840 5.614500 14 C 2.441511 4.659304 5.305312 4.573116 2.637716 15 H 2.701670 5.614500 5.936840 4.764716 2.437224 16 H 3.454469 4.930033 6.007128 5.563232 3.718909 17 O 5.266959 5.646236 7.035895 7.035940 5.646344 18 O 4.448937 4.899154 5.578814 5.578847 4.899221 19 S 4.262766 4.727861 5.827367 5.827393 4.727918 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 1.080261 1.798901 0.000000 14 C 2.942437 2.705006 4.022658 0.000000 15 H 4.022658 3.727991 5.102850 1.080261 0.000000 16 H 2.705006 2.089395 3.727991 1.081269 1.798901 17 O 3.675646 3.175799 4.220723 3.675716 4.220836 18 O 4.189344 4.362980 4.680482 4.189359 4.680514 19 S 3.286863 3.189469 3.890782 3.286881 3.890817 16 17 18 19 16 H 0.000000 17 O 3.175841 0.000000 18 O 4.362974 2.637339 0.000000 19 S 3.189467 1.406019 1.404267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351873 0.6015253 0.5910972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8065340779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120348604664E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207045 0.000005023 -0.000271002 2 6 -0.000207030 -0.000005013 -0.000270971 3 6 -0.000096711 0.000007864 -0.000102348 4 6 0.000025899 -0.000004989 0.000055297 5 6 0.000025914 0.000004991 0.000055327 6 6 -0.000096713 -0.000007855 -0.000102365 7 1 -0.000008619 0.000000833 -0.000009893 8 1 0.000013105 0.000001162 0.000013290 9 1 0.000013108 -0.000001163 0.000013294 10 1 -0.000008621 -0.000000832 -0.000009896 11 6 -0.000313225 0.000007882 -0.000414021 12 1 -0.000033960 0.000000574 -0.000042558 13 1 -0.000026677 0.000000612 -0.000036901 14 6 -0.000313230 -0.000007875 -0.000414035 15 1 -0.000026690 -0.000000610 -0.000036915 16 1 -0.000033952 -0.000000568 -0.000042544 17 8 0.000012792 -0.000000033 0.000138094 18 8 0.000739499 -0.000000106 0.000547928 19 16 0.000542155 0.000000101 0.000930219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930219 RMS 0.000223834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292698 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52686 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842028 0.744194 -0.887679 2 6 0 -0.841997 -0.744131 -0.887726 3 6 0 -1.917499 -1.416537 -0.138528 4 6 0 -2.870807 -0.729207 0.519026 5 6 0 -2.870844 0.729094 0.519064 6 6 0 -1.917568 1.416507 -0.138451 7 1 0 -1.904159 -2.506696 -0.145569 8 1 0 -3.665875 -1.229157 1.070714 9 1 0 -3.665939 1.228976 1.070775 10 1 0 -1.904283 2.506666 -0.145435 11 6 0 0.088035 -1.471079 -1.529899 12 1 0 0.895762 -1.044203 -2.108237 13 1 0 0.097213 -2.551256 -1.536085 14 6 0 0.087981 1.471222 -1.529793 15 1 0 0.097114 2.551400 -1.535909 16 1 0 0.895734 1.044417 -2.108146 17 8 0 3.158223 -0.000013 -0.112028 18 8 0 1.694054 -0.000055 2.081037 19 16 0 2.021484 0.000006 0.715442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 H 3.499590 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134057 1.089240 2.184294 9 H 3.470594 3.962768 3.393847 2.184294 1.089240 10 H 2.187606 3.499590 3.923232 3.441882 2.129686 11 C 2.486946 1.343800 2.441527 3.674672 4.218290 12 H 2.776336 2.144643 3.454391 4.603126 4.922866 13 H 3.487492 2.137331 2.701817 4.043821 4.877878 14 C 1.343800 2.486946 3.781101 4.218290 3.674672 15 H 2.137331 3.487492 4.664318 4.877878 4.043821 16 H 2.144643 2.776336 4.224923 4.922866 4.603126 17 O 4.142160 4.142122 5.269743 6.105665 6.105695 18 O 3.974783 3.974766 4.469476 4.879498 4.879520 19 S 3.365043 3.365028 4.272171 4.950236 4.950253 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305647 2.458133 0.000000 10 H 1.090263 5.013362 4.305648 2.493009 0.000000 11 C 3.781101 2.637747 4.573134 5.305292 4.659241 12 H 4.224923 3.718939 5.563135 6.006877 4.929657 13 H 4.664318 2.437419 4.764890 5.936934 5.614488 14 C 2.441527 4.659241 5.305292 4.573134 2.637747 15 H 2.701817 5.614488 5.936934 4.764890 2.437419 16 H 3.454391 4.929657 6.006877 5.563134 3.718939 17 O 5.269808 5.649096 7.034058 7.034104 5.649205 18 O 4.469518 4.918146 5.591090 5.591124 4.918217 19 S 4.272205 4.736619 5.829503 5.829529 4.736676 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 H 1.080234 1.798957 0.000000 14 C 2.942301 2.704528 4.022494 0.000000 15 H 4.022494 3.727434 5.102656 1.080234 0.000000 16 H 2.704528 2.088621 3.727433 1.081259 1.798957 17 O 3.687879 3.192791 4.231614 3.687949 4.231729 18 O 4.216880 4.390619 4.705540 4.216897 4.705576 19 S 3.308153 3.214154 3.909108 3.308170 3.909143 16 17 18 19 16 H 0.000000 17 O 3.192832 0.000000 18 O 4.390614 2.636916 0.000000 19 S 3.214150 1.406016 1.404301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264240 0.5998170 0.5881393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5213078281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121337047706E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199916 0.000004969 -0.000260265 2 6 -0.000199929 -0.000004955 -0.000260284 3 6 -0.000093763 0.000007659 -0.000099249 4 6 0.000023485 -0.000004839 0.000049903 5 6 0.000023475 0.000004844 0.000049882 6 6 -0.000093751 -0.000007655 -0.000099222 7 1 -0.000008322 0.000000809 -0.000009530 8 1 0.000012469 0.000001127 0.000012328 9 1 0.000012468 -0.000001127 0.000012325 10 1 -0.000008319 -0.000000809 -0.000009524 11 6 -0.000302334 0.000007611 -0.000396424 12 1 -0.000032960 0.000000474 -0.000040723 13 1 -0.000025711 0.000000574 -0.000035220 14 6 -0.000302358 -0.000007595 -0.000396466 15 1 -0.000025701 -0.000000574 -0.000035214 16 1 -0.000032973 -0.000000478 -0.000040743 17 8 0.000006262 -0.000000057 0.000131194 18 8 0.000722185 -0.000000103 0.000526651 19 16 0.000525692 0.000000124 0.000900582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900582 RMS 0.000216433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492375 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77117 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847456 0.744183 -0.894700 2 6 0 -0.847425 -0.744120 -0.894747 3 6 0 -1.919951 -1.416528 -0.141281 4 6 0 -2.870367 -0.729208 0.520455 5 6 0 -2.870404 0.729096 0.520494 6 6 0 -1.920019 1.416498 -0.141202 7 1 0 -1.906831 -2.506684 -0.148660 8 1 0 -3.663115 -1.229150 1.075470 9 1 0 -3.663179 1.228969 1.075531 10 1 0 -1.906953 2.506655 -0.148524 11 6 0 0.079964 -1.471014 -1.540744 12 1 0 0.885860 -1.043840 -2.121392 13 1 0 0.089022 -2.551164 -1.547409 14 6 0 0.079910 1.471158 -1.540638 15 1 0 0.088923 2.551308 -1.547234 16 1 0 0.885831 1.044054 -2.121303 17 8 0 3.158618 -0.000015 -0.109674 18 8 0 1.708643 -0.000057 2.092300 19 16 0 2.026766 0.000007 0.724471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 H 3.499569 2.187606 1.090260 2.129680 3.441876 8 H 3.962770 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393837 2.184289 1.089235 10 H 2.187606 3.499569 3.923211 3.441876 2.129680 11 C 2.486881 1.343777 2.441541 3.674680 4.218276 12 H 2.776002 2.144474 3.454318 4.602998 4.922639 13 H 3.487453 2.137360 2.701956 4.043954 4.877963 14 C 1.343777 2.486881 3.781055 4.218276 3.674680 15 H 2.137359 3.487453 4.664332 4.877962 4.043954 16 H 2.144473 2.776001 4.224615 4.922639 4.602998 17 O 4.149545 4.149507 5.272511 6.105526 6.105556 18 O 4.001213 4.001195 4.490208 4.895885 4.895907 19 S 3.381814 3.381799 4.281667 4.955330 4.955346 6 7 8 9 10 6 C 0.000000 7 H 3.923211 0.000000 8 H 3.393837 2.493014 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090260 5.013339 4.305637 2.493014 0.000000 11 C 3.781055 2.637776 4.573151 5.305273 4.659181 12 H 4.224615 3.718966 5.563042 6.006641 4.929303 13 H 4.664333 2.437602 4.765054 5.937021 5.614474 14 C 2.441542 4.659181 5.305273 4.573151 2.637776 15 H 2.701956 5.614474 5.937021 4.765054 2.437602 16 H 3.454318 4.929303 6.006641 5.563042 3.718966 17 O 5.272576 5.651874 7.032167 7.032213 5.651983 18 O 4.490251 4.937280 5.603606 5.603641 4.937351 19 S 4.281700 4.745423 5.831704 5.831729 4.745477 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 H 1.080208 1.799009 0.000000 14 C 2.942172 2.704079 4.022337 0.000000 15 H 4.022337 3.726909 5.102471 1.080208 0.000000 16 H 2.704078 2.087894 3.726909 1.081249 1.799009 17 O 3.699988 3.209674 4.242389 3.700060 4.242505 18 O 4.244446 4.418332 4.730624 4.244465 4.730662 19 S 3.329435 3.238860 3.927437 3.329452 3.927469 16 17 18 19 16 H 0.000000 17 O 3.209718 0.000000 18 O 4.418330 2.636497 0.000000 19 S 3.238858 1.406017 1.404336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178441 0.5980840 0.5851911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2381880720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122291284204E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193008 0.000004901 -0.000249972 2 6 -0.000192992 -0.000004892 -0.000249939 3 6 -0.000090921 0.000007464 -0.000096271 4 6 0.000021289 -0.000004675 0.000044887 5 6 0.000021305 0.000004677 0.000044919 6 6 -0.000090925 -0.000007456 -0.000096291 7 1 -0.000008037 0.000000788 -0.000009185 8 1 0.000011878 0.000001094 0.000011425 9 1 0.000011881 -0.000001094 0.000011429 10 1 -0.000008039 -0.000000787 -0.000009189 11 6 -0.000291629 0.000007373 -0.000379466 12 1 -0.000031967 0.000000394 -0.000038963 13 1 -0.000024753 0.000000542 -0.000033605 14 6 -0.000291636 -0.000007367 -0.000379480 15 1 -0.000024766 -0.000000541 -0.000033619 16 1 -0.000031958 -0.000000388 -0.000038948 17 8 -0.000000128 -0.000000049 0.000124776 18 8 0.000705117 -0.000000119 0.000505774 19 16 0.000509289 0.000000135 0.000871719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871719 RMS 0.000209223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718025 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01547 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852887 0.744171 -0.901683 2 6 0 -0.852855 -0.744108 -0.901730 3 6 0 -1.922416 -1.416518 -0.144047 4 6 0 -2.869966 -0.729209 0.521797 5 6 0 -2.870003 0.729097 0.521835 6 6 0 -1.922485 1.416489 -0.143969 7 1 0 -1.909508 -2.506672 -0.151749 8 1 0 -3.660411 -1.229144 1.080082 9 1 0 -3.660475 1.228962 1.080144 10 1 0 -1.909632 2.506643 -0.151615 11 6 0 0.071904 -1.470952 -1.551498 12 1 0 0.875950 -1.043496 -2.134483 13 1 0 0.080852 -2.551075 -1.558604 14 6 0 0.071850 1.471095 -1.551393 15 1 0 0.080752 2.551219 -1.558430 16 1 0 0.875922 1.043711 -2.134395 17 8 0 3.158904 -0.000015 -0.107384 18 8 0 1.723392 -0.000060 2.103551 19 16 0 2.032059 0.000008 0.733517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499548 2.187606 1.090257 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184283 9 H 3.470621 3.962772 3.393827 2.184283 1.089230 10 H 2.187606 3.499548 3.923190 3.441870 2.129676 11 C 2.486819 1.343756 2.441556 3.674688 4.218262 12 H 2.775685 2.144314 3.454249 4.602878 4.922426 13 H 3.487415 2.137387 2.702087 4.044081 4.878042 14 C 1.343756 2.486819 3.781010 4.218263 3.674688 15 H 2.137386 3.487414 4.664344 4.878042 4.044080 16 H 2.144314 2.775685 4.224323 4.922426 4.602878 17 O 4.156825 4.156787 5.275191 6.105315 6.105345 18 O 4.027720 4.027701 4.511094 4.912489 4.912512 19 S 3.398613 3.398598 4.291216 4.960487 4.960502 6 7 8 9 10 6 C 0.000000 7 H 3.923190 0.000000 8 H 3.393827 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 C 3.781010 2.637804 4.573168 5.305255 4.659122 12 H 4.224324 3.718991 5.562955 6.006417 4.928968 13 H 4.664344 2.437775 4.765209 5.937104 5.614459 14 C 2.441556 4.659122 5.305255 4.573168 2.637804 15 H 2.702087 5.614459 5.937103 4.765209 2.437774 16 H 3.454249 4.928968 6.006417 5.562955 3.718991 17 O 5.275258 5.654565 7.030214 7.030259 5.654676 18 O 4.511140 4.956557 5.616358 5.616395 4.956632 19 S 4.291249 4.754271 5.833964 5.833989 4.754325 11 12 13 14 15 11 C 0.000000 12 H 1.081240 0.000000 13 H 1.080184 1.799058 0.000000 14 C 2.942047 2.703654 4.022187 0.000000 15 H 4.022187 3.726414 5.102294 1.080184 0.000000 16 H 2.703653 2.087207 3.726413 1.081240 1.799058 17 O 3.711966 3.226432 4.253040 3.712039 4.253159 18 O 4.272040 4.446106 4.755733 4.272061 4.755775 19 S 3.350705 3.263574 3.945764 3.350721 3.945795 16 17 18 19 16 H 0.000000 17 O 3.226476 0.000000 18 O 4.446105 2.636082 0.000000 19 S 3.263569 1.406021 1.404375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094470 0.5963273 0.5822533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9572488046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123212104850E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186182 0.000004816 -0.000239909 2 6 -0.000186194 -0.000004803 -0.000239927 3 6 -0.000088174 0.000007273 -0.000093438 4 6 0.000019311 -0.000004533 0.000040270 5 6 0.000019296 0.000004539 0.000040243 6 6 -0.000088162 -0.000007269 -0.000093410 7 1 -0.000007771 0.000000767 -0.000008874 8 1 0.000011325 0.000001065 0.000010579 9 1 0.000011324 -0.000001065 0.000010578 10 1 -0.000007767 -0.000000767 -0.000008868 11 6 -0.000280983 0.000007151 -0.000362915 12 1 -0.000030929 0.000000320 -0.000037198 13 1 -0.000023824 0.000000515 -0.000032066 14 6 -0.000281009 -0.000007138 -0.000362959 15 1 -0.000023814 -0.000000515 -0.000032059 16 1 -0.000030942 -0.000000324 -0.000037219 17 8 -0.000006400 -0.000000065 0.000118663 18 8 0.000688102 -0.000000111 0.000485204 19 16 0.000492794 0.000000144 0.000843305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843305 RMS 0.000202128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962738 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25978 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858320 0.744159 -0.908630 2 6 0 -0.858288 -0.744096 -0.908677 3 6 0 -1.924897 -1.416509 -0.146831 4 6 0 -2.869602 -0.729210 0.523052 5 6 0 -2.869639 0.729098 0.523091 6 6 0 -1.924965 1.416479 -0.146752 7 1 0 -1.912197 -2.506660 -0.154846 8 1 0 -3.657763 -1.229137 1.084556 9 1 0 -3.657826 1.228956 1.084618 10 1 0 -1.912319 2.506632 -0.154709 11 6 0 0.063859 -1.470891 -1.562160 12 1 0 0.866042 -1.043170 -2.147498 13 1 0 0.072706 -2.550989 -1.569674 14 6 0 0.063804 1.471035 -1.562057 15 1 0 0.072606 2.551134 -1.569502 16 1 0 0.866011 1.043385 -2.147412 17 8 0 3.159076 -0.000017 -0.105159 18 8 0 1.738307 -0.000062 2.114787 19 16 0 2.037358 0.000010 0.742580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 H 3.499525 2.187606 1.090255 2.129671 3.441863 8 H 3.962773 3.470634 2.134068 1.089225 2.184277 9 H 3.470634 3.962773 3.393817 2.184277 1.089225 10 H 2.187606 3.499525 3.923168 3.441863 2.129671 11 C 2.486757 1.343736 2.441570 3.674697 4.218250 12 H 2.775385 2.144163 3.454184 4.602765 4.922224 13 H 3.487376 2.137412 2.702211 4.044201 4.878117 14 C 1.343736 2.486757 3.780966 4.218250 3.674697 15 H 2.137412 3.487376 4.664354 4.878117 4.044201 16 H 2.144163 2.775385 4.224047 4.922223 4.602765 17 O 4.163993 4.163954 5.277781 6.105026 6.105056 18 O 4.054305 4.054286 4.532141 4.929311 4.929335 19 S 3.415436 3.415422 4.300819 4.965704 4.965719 6 7 8 9 10 6 C 0.000000 7 H 3.923168 0.000000 8 H 3.393817 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090255 5.013292 4.305615 2.493026 0.000000 11 C 3.780966 2.637831 4.573185 5.305238 4.659064 12 H 4.224047 3.719016 5.562873 6.006206 4.928650 13 H 4.664354 2.437939 4.765357 5.937181 5.614443 14 C 2.441570 4.659064 5.305238 4.573185 2.637831 15 H 2.702211 5.614443 5.937181 4.765357 2.437939 16 H 3.454184 4.928649 6.006206 5.562873 3.719016 17 O 5.277847 5.657167 7.028190 7.028236 5.657278 18 O 4.532187 4.975988 5.629350 5.629386 4.976063 19 S 4.300849 4.763166 5.836279 5.836302 4.763216 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.080161 1.799105 0.000000 14 C 2.941925 2.703248 4.022041 0.000000 15 H 4.022041 3.725941 5.102123 1.080160 0.000000 16 H 2.703248 2.086555 3.725941 1.081232 1.799105 17 O 3.723801 3.243042 4.263560 3.723876 4.263681 18 O 4.299658 4.473924 4.780869 4.299682 4.780915 19 S 3.371954 3.288275 3.964085 3.371970 3.964115 16 17 18 19 16 H 0.000000 17 O 3.243090 0.000000 18 O 4.473927 2.635668 0.000000 19 S 3.288273 1.406028 1.404416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012324 0.5945477 0.5793270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6785599694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124099986656E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000179421 0.000004745 -0.000230082 2 6 -0.000179406 -0.000004736 -0.000230051 3 6 -0.000085451 0.000007098 -0.000090603 4 6 0.000017434 -0.000004425 0.000035853 5 6 0.000017452 0.000004427 0.000035887 6 6 -0.000085456 -0.000007091 -0.000090626 7 1 -0.000007512 0.000000749 -0.000008566 8 1 0.000010791 0.000001036 0.000009769 9 1 0.000010794 -0.000001036 0.000009772 10 1 -0.000007513 -0.000000748 -0.000008571 11 6 -0.000270349 0.000006940 -0.000346679 12 1 -0.000029888 0.000000264 -0.000035491 13 1 -0.000022874 0.000000495 -0.000030548 14 6 -0.000270360 -0.000006936 -0.000346696 15 1 -0.000022886 -0.000000493 -0.000030560 16 1 -0.000029880 -0.000000258 -0.000035476 17 8 -0.000012666 -0.000000059 0.000112744 18 8 0.000671003 -0.000000127 0.000464748 19 16 0.000476190 0.000000155 0.000815177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815177 RMS 0.000195097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242928 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50408 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863753 0.744147 -0.915540 2 6 0 -0.863721 -0.744083 -0.915587 3 6 0 -1.927392 -1.416499 -0.149633 4 6 0 -2.869276 -0.729211 0.524222 5 6 0 -2.869313 0.729099 0.524261 6 6 0 -1.927461 1.416469 -0.149556 7 1 0 -1.914896 -2.506648 -0.157949 8 1 0 -3.655169 -1.229131 1.088892 9 1 0 -3.655232 1.228950 1.088954 10 1 0 -1.915019 2.506620 -0.157815 11 6 0 0.055833 -1.470831 -1.572728 12 1 0 0.856143 -1.042858 -2.160427 13 1 0 0.064589 -2.550905 -1.580620 14 6 0 0.055778 1.470975 -1.572625 15 1 0 0.064487 2.551051 -1.580449 16 1 0 0.856113 1.043073 -2.160340 17 8 0 3.159125 -0.000018 -0.103003 18 8 0 1.753393 -0.000065 2.126009 19 16 0 2.042661 0.000012 0.751661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438224 1.346696 7 H 3.499502 2.187606 1.090252 2.129667 3.441857 8 H 3.962773 3.470646 2.134072 1.089219 2.184271 9 H 3.470646 3.962773 3.393807 2.184271 1.089219 10 H 2.187606 3.499502 3.923147 3.441857 2.129667 11 C 2.486697 1.343718 2.441585 3.674706 4.218238 12 H 2.775099 2.144021 3.454123 4.602658 4.922032 13 H 3.487337 2.137437 2.702330 4.044316 4.878189 14 C 1.343718 2.486697 3.780923 4.218238 3.674706 15 H 2.137437 3.487337 4.664362 4.878189 4.044316 16 H 2.144021 2.775098 4.223783 4.922031 4.602658 17 O 4.171037 4.170997 5.280270 6.104650 6.104681 18 O 4.080972 4.080950 4.553352 4.946357 4.946381 19 S 3.432280 3.432267 4.310471 4.970978 4.970992 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393807 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305604 2.493032 0.000000 11 C 3.780923 2.637857 4.573202 5.305221 4.659008 12 H 4.223783 3.719039 5.562796 6.006004 4.928345 13 H 4.664362 2.438096 4.765498 5.937255 5.614426 14 C 2.441585 4.659008 5.305221 4.573202 2.637857 15 H 2.702330 5.614426 5.937255 4.765498 2.438095 16 H 3.454123 4.928345 6.006004 5.562796 3.719039 17 O 5.280337 5.659673 7.026089 7.026135 5.659786 18 O 4.553400 4.995575 5.642584 5.642622 4.995655 19 S 4.310501 4.772106 5.838645 5.838668 4.772155 11 12 13 14 15 11 C 0.000000 12 H 1.081224 0.000000 13 H 1.080139 1.799150 0.000000 14 C 2.941806 2.702860 4.021898 0.000000 15 H 4.021898 3.725490 5.101956 1.080139 0.000000 16 H 2.702860 2.085931 3.725489 1.081224 1.799150 17 O 3.735479 3.259484 4.273936 3.735555 4.274059 18 O 4.327299 4.501778 4.806032 4.327326 4.806082 19 S 3.393177 3.312953 3.982397 3.393191 3.982425 16 17 18 19 16 H 0.000000 17 O 3.259531 0.000000 18 O 4.501782 2.635256 0.000000 19 S 3.312948 1.406037 1.404460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932002 0.5927458 0.5764131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4021935836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124955170839E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172620 0.000004647 -0.000220290 2 6 -0.000172631 -0.000004635 -0.000220306 3 6 -0.000082767 0.000006918 -0.000087852 4 6 0.000015677 -0.000004310 0.000031716 5 6 0.000015663 0.000004316 0.000031689 6 6 -0.000082755 -0.000006915 -0.000087824 7 1 -0.000007261 0.000000730 -0.000008281 8 1 0.000010274 0.000001009 0.000008993 9 1 0.000010274 -0.000001009 0.000008991 10 1 -0.000007259 -0.000000730 -0.000008275 11 6 -0.000259634 0.000006732 -0.000330613 12 1 -0.000028793 0.000000208 -0.000033761 13 1 -0.000021948 0.000000474 -0.000029084 14 6 -0.000259661 -0.000006720 -0.000330656 15 1 -0.000021940 -0.000000474 -0.000029079 16 1 -0.000028806 -0.000000211 -0.000033782 17 8 -0.000018962 -0.000000067 0.000106948 18 8 0.000653715 -0.000000126 0.000444307 19 16 0.000459434 0.000000164 0.000787161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787161 RMS 0.000188088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553142 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74839 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869185 0.744134 -0.922413 2 6 0 -0.869153 -0.744070 -0.922459 3 6 0 -1.929905 -1.416489 -0.152458 4 6 0 -2.868988 -0.729211 0.525305 5 6 0 -2.869025 0.729099 0.525344 6 6 0 -1.929973 1.416460 -0.152379 7 1 0 -1.917610 -2.506636 -0.161068 8 1 0 -3.652631 -1.229125 1.093089 9 1 0 -3.652694 1.228944 1.093152 10 1 0 -1.917732 2.506608 -0.160931 11 6 0 0.047831 -1.470772 -1.583198 12 1 0 0.846266 -1.042559 -2.173255 13 1 0 0.056503 -2.550824 -1.591442 14 6 0 0.047776 1.470917 -1.583096 15 1 0 0.056401 2.550969 -1.591272 16 1 0 0.846234 1.042774 -2.173172 17 8 0 3.159039 -0.000020 -0.100919 18 8 0 1.768656 -0.000068 2.137214 19 16 0 2.047966 0.000014 0.760761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 H 3.499478 2.187605 1.090250 2.129664 3.441850 8 H 3.962773 3.470657 2.134075 1.089214 2.184265 9 H 3.470657 3.962773 3.393797 2.184265 1.089214 10 H 2.187605 3.499478 3.923125 3.441850 2.129664 11 C 2.486638 1.343701 2.441599 3.674716 4.218226 12 H 2.774825 2.143886 3.454066 4.602557 4.921849 13 H 3.487298 2.137460 2.702445 4.044427 4.878257 14 C 1.343701 2.486638 3.780881 4.218226 3.674716 15 H 2.137460 3.487298 4.664368 4.878257 4.044427 16 H 2.143886 2.774824 4.223531 4.921848 4.602557 17 O 4.177943 4.177903 5.282650 6.104178 6.104209 18 O 4.107720 4.107698 4.574735 4.963633 4.963657 19 S 3.449139 3.449127 4.320174 4.976309 4.976322 6 7 8 9 10 6 C 0.000000 7 H 3.923125 0.000000 8 H 3.393797 2.493039 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090250 5.013243 4.305594 2.493039 0.000000 11 C 3.780881 2.637883 4.573219 5.305205 4.658952 12 H 4.223531 3.719063 5.562723 6.005812 4.928054 13 H 4.664368 2.438246 4.765634 5.937325 5.614408 14 C 2.441599 4.658952 5.305205 4.573219 2.637883 15 H 2.702445 5.614408 5.937325 4.765634 2.438246 16 H 3.454066 4.928054 6.005812 5.562723 3.719063 17 O 5.282718 5.662076 7.023902 7.023949 5.662189 18 O 4.574784 5.015331 5.656071 5.656110 5.015412 19 S 4.320201 4.781094 5.841064 5.841085 4.781138 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.080118 1.799193 0.000000 14 C 2.941689 2.702487 4.021759 0.000000 15 H 4.021759 3.725056 5.101793 1.080118 0.000000 16 H 2.702486 2.085334 3.725055 1.081218 1.799193 17 O 3.746982 3.275727 4.284156 3.747061 4.284281 18 O 4.354960 4.529651 4.831222 4.354990 4.831276 19 S 3.414366 3.337588 4.000695 3.414379 4.000721 16 17 18 19 16 H 0.000000 17 O 3.275778 0.000000 18 O 4.529660 2.634844 0.000000 19 S 3.337585 1.406050 1.404506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853509 0.5909223 0.5735123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1282223968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125777731978E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 -0.000165802 0.000004555 -0.000210602 2 6 -0.000165794 -0.000004544 -0.000210578 3 6 -0.000080062 0.000006742 -0.000085043 4 6 0.000013931 -0.000004199 0.000027683 5 6 0.000013950 0.000004200 0.000027716 6 6 -0.000080060 -0.000006735 -0.000085055 7 1 -0.000007013 0.000000711 -0.000007993 8 1 0.000009760 0.000000982 0.000008238 9 1 0.000009763 -0.000000982 0.000008241 10 1 -0.000007013 -0.000000710 -0.000007993 11 6 -0.000248813 0.000006518 -0.000314668 12 1 -0.000027689 0.000000165 -0.000032077 13 1 -0.000021000 0.000000456 -0.000027630 14 6 -0.000248836 -0.000006515 -0.000314700 15 1 -0.000021009 -0.000000455 -0.000027640 16 1 -0.000027686 -0.000000162 -0.000032069 17 8 -0.000025328 -0.000000073 0.000101222 18 8 0.000636166 -0.000000132 0.000423799 19 16 0.000442535 0.000000178 0.000759150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759150 RMS 0.000181075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904949 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99269 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874613 0.744121 -0.929246 2 6 0 -0.874581 -0.744057 -0.929292 3 6 0 -1.932434 -1.416479 -0.155304 4 6 0 -2.868741 -0.729212 0.526300 5 6 0 -2.868777 0.729100 0.526339 6 6 0 -1.932502 1.416450 -0.155226 7 1 0 -1.920339 -2.506624 -0.164201 8 1 0 -3.650154 -1.229119 1.097146 9 1 0 -3.650216 1.228938 1.097209 10 1 0 -1.920461 2.506596 -0.164064 11 6 0 0.039858 -1.470714 -1.593566 12 1 0 0.836418 -1.042271 -2.185974 13 1 0 0.048454 -2.550744 -1.602138 14 6 0 0.039802 1.470859 -1.593465 15 1 0 0.048350 2.550890 -1.601970 16 1 0 0.836386 1.042487 -2.185892 17 8 0 3.158808 -0.000022 -0.098913 18 8 0 1.784105 -0.000072 2.148403 19 16 0 2.053270 0.000016 0.769880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 H 3.499454 2.187605 1.090248 2.129660 3.441844 8 H 3.962772 3.470668 2.134079 1.089209 2.184259 9 H 3.470668 3.962772 3.393788 2.184259 1.089209 10 H 2.187605 3.499454 3.923103 3.441844 2.129660 11 C 2.486579 1.343685 2.441613 3.674726 4.218215 12 H 2.774562 2.143759 3.454012 4.602461 4.921674 13 H 3.487259 2.137483 2.702555 4.044534 4.878322 14 C 1.343685 2.486579 3.780839 4.218215 3.674726 15 H 2.137483 3.487259 4.664373 4.878322 4.044534 16 H 2.143758 2.774561 4.223289 4.921674 4.602461 17 O 4.184697 4.184656 5.284910 6.103602 6.103634 18 O 4.134554 4.134530 4.596297 4.981149 4.981175 19 S 3.466010 3.465998 4.329926 4.981696 4.981709 6 7 8 9 10 6 C 0.000000 7 H 3.923103 0.000000 8 H 3.393788 2.493045 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090248 5.013219 4.305583 2.493045 0.000000 11 C 3.780839 2.637909 4.573236 5.305190 4.658897 12 H 4.223289 3.719087 5.562654 6.005628 4.927774 13 H 4.664373 2.438391 4.765766 5.937392 5.614389 14 C 2.441614 4.658897 5.305190 4.573236 2.637909 15 H 2.702554 5.614389 5.937392 4.765766 2.438391 16 H 3.454012 4.927774 6.005628 5.562654 3.719087 17 O 5.284979 5.664366 7.021623 7.021671 5.664481 18 O 4.596348 5.035260 5.669821 5.669861 5.035345 19 S 4.329952 4.790127 5.843536 5.843556 4.790170 11 12 13 14 15 11 C 0.000000 12 H 1.081212 0.000000 13 H 1.080098 1.799234 0.000000 14 C 2.941573 2.702127 4.021622 0.000000 15 H 4.021622 3.724637 5.101634 1.080098 0.000000 16 H 2.702126 2.084758 3.724637 1.081212 1.799235 17 O 3.758293 3.291747 4.294202 3.758374 4.294331 18 O 4.382638 4.557534 4.856437 4.382672 4.856496 19 S 3.435513 3.362167 4.018972 3.435525 4.018997 16 17 18 19 16 H 0.000000 17 O 3.291801 0.000000 18 O 4.557545 2.634433 0.000000 19 S 3.362164 1.406064 1.404555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776853 0.5890775 0.5706254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8567222999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126567639162E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158881 0.000004451 -0.000200866 2 6 -0.000158878 -0.000004442 -0.000200861 3 6 -0.000077376 0.000006557 -0.000082279 4 6 0.000012239 -0.000004090 0.000023858 5 6 0.000012236 0.000004096 0.000023853 6 6 -0.000077369 -0.000006554 -0.000082268 7 1 -0.000006764 0.000000693 -0.000007705 8 1 0.000009248 0.000000953 0.000007507 9 1 0.000009248 -0.000000953 0.000007505 10 1 -0.000006761 -0.000000692 -0.000007704 11 6 -0.000237888 0.000006299 -0.000298822 12 1 -0.000026538 0.000000119 -0.000030376 13 1 -0.000020054 0.000000439 -0.000026195 14 6 -0.000237912 -0.000006292 -0.000298854 15 1 -0.000020049 -0.000000438 -0.000026191 16 1 -0.000026545 -0.000000121 -0.000030387 17 8 -0.000031763 -0.000000073 0.000095557 18 8 0.000618321 -0.000000140 0.000403171 19 16 0.000425486 0.000000187 0.000731058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731058 RMS 0.000174043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302194 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23700 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880035 0.744108 -0.936038 2 6 0 -0.880003 -0.744044 -0.936084 3 6 0 -1.934982 -1.416470 -0.158175 4 6 0 -2.868538 -0.729212 0.527204 5 6 0 -2.868574 0.729100 0.527243 6 6 0 -1.935050 1.416441 -0.158096 7 1 0 -1.923085 -2.506611 -0.167353 8 1 0 -3.647741 -1.229112 1.101057 9 1 0 -3.647804 1.228931 1.101120 10 1 0 -1.923206 2.506583 -0.167215 11 6 0 0.031920 -1.470657 -1.603826 12 1 0 0.826612 -1.041994 -2.198570 13 1 0 0.040445 -2.550666 -1.612706 14 6 0 0.031863 1.470802 -1.603726 15 1 0 0.040342 2.550812 -1.612539 16 1 0 0.826578 1.042210 -2.198490 17 8 0 3.158418 -0.000024 -0.096994 18 8 0 1.799750 -0.000075 2.159574 19 16 0 2.058571 0.000019 0.779020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 H 3.499430 2.187604 1.090245 2.129658 3.441837 8 H 3.962771 3.470678 2.134083 1.089204 2.184253 9 H 3.470678 3.962771 3.393778 2.184252 1.089204 10 H 2.187604 3.499430 3.923081 3.441837 2.129658 11 C 2.486521 1.343670 2.441628 3.674736 4.218205 12 H 2.774310 2.143637 3.453961 4.602370 4.921507 13 H 3.487220 2.137505 2.702661 4.044638 4.878385 14 C 1.343670 2.486521 3.780798 4.218205 3.674736 15 H 2.137505 3.487220 4.664376 4.878385 4.044638 16 H 2.143637 2.774309 4.223056 4.921506 4.602370 17 O 4.191281 4.191239 5.287040 6.102912 6.102944 18 O 4.161474 4.161449 4.618047 4.998918 4.998944 19 S 3.482887 3.482877 4.339729 4.987143 4.987154 6 7 8 9 10 6 C 0.000000 7 H 3.923081 0.000000 8 H 3.393778 2.493052 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090245 5.013195 4.305573 2.493052 0.000000 11 C 3.780798 2.637935 4.573253 5.305174 4.658842 12 H 4.223057 3.719110 5.562588 6.005452 4.927505 13 H 4.664376 2.438531 4.765892 5.937456 5.614369 14 C 2.441628 4.658842 5.305175 4.573253 2.637935 15 H 2.702661 5.614369 5.937456 4.765892 2.438531 16 H 3.453961 4.927504 6.005452 5.562588 3.719110 17 O 5.287109 5.666534 7.019245 7.019292 5.666650 18 O 4.618099 5.055374 5.683850 5.683891 5.055461 19 S 4.339752 4.799208 5.846065 5.846083 4.799248 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.080080 1.799274 0.000000 14 C 2.941459 2.701779 4.021488 0.000000 15 H 4.021487 3.724233 5.101479 1.080080 0.000000 16 H 2.701778 2.084204 3.724232 1.081206 1.799274 17 O 3.769389 3.307514 4.304058 3.769472 4.304189 18 O 4.410330 4.585413 4.881676 4.410367 4.881740 19 S 3.456611 3.386674 4.037224 3.456622 4.037246 16 17 18 19 16 H 0.000000 17 O 3.307570 0.000000 18 O 4.585428 2.634024 0.000000 19 S 3.386671 1.406082 1.404606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702046 0.5872119 0.5677533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5877722383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127324807972E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151905 0.000004337 -0.000191159 2 6 -0.000151894 -0.000004329 -0.000191135 3 6 -0.000074645 0.000006366 -0.000079432 4 6 0.000010514 -0.000003972 0.000020115 5 6 0.000010522 0.000003973 0.000020127 6 6 -0.000074647 -0.000006360 -0.000079441 7 1 -0.000006515 0.000000673 -0.000007423 8 1 0.000008730 0.000000925 0.000006791 9 1 0.000008731 -0.000000926 0.000006793 10 1 -0.000006518 -0.000000673 -0.000007425 11 6 -0.000226820 0.000006073 -0.000283014 12 1 -0.000025369 0.000000084 -0.000028702 13 1 -0.000019094 0.000000422 -0.000024772 14 6 -0.000226836 -0.000006067 -0.000283038 15 1 -0.000019106 -0.000000421 -0.000024784 16 1 -0.000025365 -0.000000080 -0.000028695 17 8 -0.000038281 -0.000000078 0.000089929 18 8 0.000600148 -0.000000145 0.000382395 19 16 0.000408350 0.000000198 0.000702869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702869 RMS 0.000166986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754019 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48130 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885447 0.744095 -0.942784 2 6 0 -0.885415 -0.744030 -0.942829 3 6 0 -1.937549 -1.416460 -0.161071 4 6 0 -2.868383 -0.729212 0.528013 5 6 0 -2.868419 0.729100 0.528052 6 6 0 -1.937618 1.416431 -0.160993 7 1 0 -1.925848 -2.506599 -0.170523 8 1 0 -3.645401 -1.229106 1.104815 9 1 0 -3.645464 1.228925 1.104879 10 1 0 -1.925970 2.506571 -0.170387 11 6 0 0.024023 -1.470600 -1.613972 12 1 0 0.816857 -1.041726 -2.211031 13 1 0 0.032484 -2.550590 -1.623140 14 6 0 0.023965 1.470746 -1.613874 15 1 0 0.032379 2.550736 -1.622975 16 1 0 0.816823 1.041943 -2.210951 17 8 0 3.157856 -0.000026 -0.095170 18 8 0 1.815600 -0.000080 2.170727 19 16 0 2.063869 0.000022 0.788183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 H 3.499405 2.187603 1.090243 2.129655 3.441830 8 H 3.962768 3.470688 2.134087 1.089199 2.184246 9 H 3.470688 3.962768 3.393768 2.184246 1.089199 10 H 2.187603 3.499405 3.923060 3.441830 2.129655 11 C 2.486464 1.343656 2.441642 3.674747 4.218194 12 H 2.774067 2.143522 3.453913 4.602283 4.921346 13 H 3.487181 2.137526 2.702763 4.044738 4.878445 14 C 1.343656 2.486464 3.780758 4.218194 3.674747 15 H 2.137526 3.487181 4.664379 4.878445 4.044738 16 H 2.143521 2.774066 4.222833 4.921346 4.602283 17 O 4.197674 4.197631 5.289025 6.102099 6.102132 18 O 4.188484 4.188457 4.639993 5.016954 5.016982 19 S 3.499765 3.499755 4.349580 4.992652 4.992663 6 7 8 9 10 6 C 0.000000 7 H 3.923060 0.000000 8 H 3.393768 2.493058 0.000000 9 H 2.134087 4.305563 2.458032 0.000000 10 H 1.090243 5.013171 4.305563 2.493058 0.000000 11 C 3.780758 2.637960 4.573270 5.305159 4.658788 12 H 4.222833 3.719133 5.562526 6.005282 4.927245 13 H 4.664379 2.438667 4.766015 5.937518 5.614349 14 C 2.441643 4.658788 5.305160 4.573270 2.637960 15 H 2.702763 5.614349 5.937518 4.766015 2.438667 16 H 3.453913 4.927244 6.005282 5.562526 3.719133 17 O 5.289096 5.668565 7.016759 7.016808 5.668684 18 O 4.640049 5.075680 5.698176 5.698219 5.075772 19 S 4.349603 4.808337 5.848656 5.848673 4.808374 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.080062 1.799313 0.000000 14 C 2.941346 2.701442 4.021356 0.000000 15 H 4.021355 3.723842 5.101326 1.080062 0.000000 16 H 2.701442 2.083668 3.723842 1.081202 1.799313 17 O 3.780246 3.322993 4.313701 3.780332 4.313837 18 O 4.438032 4.613275 4.906937 4.438072 4.907007 19 S 3.477650 3.411093 4.055443 3.477659 4.055463 16 17 18 19 16 H 0.000000 17 O 3.323051 0.000000 18 O 4.613292 2.633617 0.000000 19 S 3.411088 1.406101 1.404659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629109 0.5853257 0.5648965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3214593014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128049142760E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144840 0.000004217 -0.000181415 2 6 -0.000144842 -0.000004206 -0.000181419 3 6 -0.000071908 0.000006165 -0.000076581 4 6 0.000008779 -0.000003851 0.000016513 5 6 0.000008771 0.000003856 0.000016501 6 6 -0.000071905 -0.000006164 -0.000076571 7 1 -0.000006271 0.000000652 -0.000007140 8 1 0.000008206 0.000000896 0.000006096 9 1 0.000008205 -0.000000894 0.000006093 10 1 -0.000006268 -0.000000652 -0.000007138 11 6 -0.000215622 0.000005833 -0.000267249 12 1 -0.000024160 0.000000045 -0.000027020 13 1 -0.000018142 0.000000405 -0.000023373 14 6 -0.000215652 -0.000005825 -0.000267287 15 1 -0.000018135 -0.000000405 -0.000023370 16 1 -0.000024170 -0.000000049 -0.000027033 17 8 -0.000044869 -0.000000083 0.000084364 18 8 0.000581651 -0.000000151 0.000361458 19 16 0.000391173 0.000000211 0.000674570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674570 RMS 0.000159910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271261 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72560 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890846 0.744082 -0.949481 2 6 0 -0.890814 -0.744016 -0.949526 3 6 0 -1.940138 -1.416450 -0.163994 4 6 0 -2.868281 -0.729212 0.528721 5 6 0 -2.868317 0.729100 0.528760 6 6 0 -1.940206 1.416422 -0.163915 7 1 0 -1.928633 -2.506587 -0.173717 8 1 0 -3.643143 -1.229100 1.108413 9 1 0 -3.643205 1.228919 1.108477 10 1 0 -1.928754 2.506559 -0.173579 11 6 0 0.016173 -1.470545 -1.623996 12 1 0 0.807167 -1.041467 -2.223339 13 1 0 0.024576 -2.550515 -1.633435 14 6 0 0.016114 1.470691 -1.623899 15 1 0 0.024470 2.550662 -1.633272 16 1 0 0.807131 1.041684 -2.223262 17 8 0 3.157105 -0.000029 -0.093450 18 8 0 1.831668 -0.000084 2.181859 19 16 0 2.069161 0.000025 0.797368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875051 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 H 3.499380 2.187602 1.090241 2.129653 3.441824 8 H 3.962766 3.470697 2.134091 1.089193 2.184239 9 H 3.470697 3.962765 3.393758 2.184239 1.089193 10 H 2.187602 3.499380 3.923038 3.441824 2.129653 11 C 2.486408 1.343643 2.441657 3.674757 4.218184 12 H 2.773833 2.143412 3.453868 4.602201 4.921193 13 H 3.487142 2.137547 2.702862 4.044835 4.878503 14 C 1.343643 2.486408 3.780718 4.218184 3.674757 15 H 2.137547 3.487142 4.664381 4.878503 4.044835 16 H 2.143411 2.773832 4.222618 4.921192 4.602201 17 O 4.203855 4.203811 5.290852 6.101154 6.101187 18 O 4.215585 4.215556 4.662150 5.035276 5.035305 19 S 3.516638 3.516630 4.359484 4.998229 4.998238 6 7 8 9 10 6 C 0.000000 7 H 3.923038 0.000000 8 H 3.393758 2.493065 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090241 5.013147 4.305553 2.493065 0.000000 11 C 3.780718 2.637985 4.573286 5.305145 4.658735 12 H 4.222618 3.719157 5.562466 6.005119 4.926994 13 H 4.664381 2.438797 4.766134 5.937577 5.614328 14 C 2.441657 4.658735 5.305145 4.573286 2.637985 15 H 2.702862 5.614328 5.937577 4.766134 2.438797 16 H 3.453867 4.926994 6.005119 5.562466 3.719157 17 O 5.290924 5.670450 7.014161 7.014211 5.670570 18 O 4.662207 5.096190 5.712821 5.712865 5.096285 19 S 4.359504 4.817517 5.851317 5.851333 4.817549 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.080045 1.799350 0.000000 14 C 2.941235 2.701116 4.021226 0.000000 15 H 4.021226 3.723464 5.101177 1.080044 0.000000 16 H 2.701116 2.083151 3.723464 1.081198 1.799350 17 O 3.790837 3.338148 4.323109 3.790925 4.323249 18 O 4.465737 4.641104 4.932216 4.465782 4.932291 19 S 3.498620 3.435405 4.073621 3.498627 4.073638 16 17 18 19 16 H 0.000000 17 O 3.338210 0.000000 18 O 4.641126 2.633213 0.000000 19 S 3.435401 1.406121 1.404713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558067 0.5834192 0.5620559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0578745872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 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) = -0.128740582403E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137713 0.000004084 -0.000171685 2 6 -0.000137704 -0.000004077 -0.000171661 3 6 -0.000069156 0.000005954 -0.000073675 4 6 0.000006994 -0.000003727 0.000012997 5 6 0.000007001 0.000003728 0.000013007 6 6 -0.000069161 -0.000005948 -0.000073689 7 1 -0.000006019 0.000000631 -0.000006852 8 1 0.000007667 0.000000863 0.000005413 9 1 0.000007669 -0.000000865 0.000005416 10 1 -0.000006023 -0.000000630 -0.000006855 11 6 -0.000204338 0.000005578 -0.000251570 12 1 -0.000022940 0.000000018 -0.000025369 13 1 -0.000017166 0.000000388 -0.000021971 14 6 -0.000204359 -0.000005576 -0.000251598 15 1 -0.000017179 -0.000000387 -0.000021982 16 1 -0.000022935 -0.000000012 -0.000025361 17 8 -0.000051505 -0.000000090 0.000078891 18 8 0.000562854 -0.000000156 0.000340367 19 16 0.000374012 0.000000223 0.000646177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646177 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008864808 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96991 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896229 0.744068 -0.956125 2 6 0 -0.896196 -0.744003 -0.956170 3 6 0 -1.942750 -1.416441 -0.166944 4 6 0 -2.868239 -0.729211 0.529323 5 6 0 -2.868275 0.729100 0.529362 6 6 0 -1.942819 1.416412 -0.166866 7 1 0 -1.931438 -2.506575 -0.176932 8 1 0 -3.640976 -1.229094 1.111840 9 1 0 -3.641038 1.228913 1.111904 10 1 0 -1.931561 2.506547 -0.176796 11 6 0 0.008379 -1.470490 -1.633890 12 1 0 0.797553 -1.041217 -2.235483 13 1 0 0.016729 -2.550442 -1.643584 14 6 0 0.008319 1.470636 -1.633794 15 1 0 0.016621 2.550590 -1.643424 16 1 0 0.797517 1.041434 -2.235406 17 8 0 3.156148 -0.000031 -0.091846 18 8 0 1.847967 -0.000089 2.192968 19 16 0 2.074447 0.000028 0.806577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438192 1.346700 7 H 3.499355 2.187601 1.090239 2.129651 3.441817 8 H 3.962762 3.470705 2.134094 1.089188 2.184232 9 H 3.470705 3.962762 3.393749 2.184232 1.089188 10 H 2.187601 3.499354 3.923017 3.441817 2.129651 11 C 2.486353 1.343631 2.441671 3.674768 4.218174 12 H 2.773607 2.143306 3.453825 4.602122 4.921045 13 H 3.487104 2.137567 2.702958 4.044929 4.878559 14 C 1.343631 2.486353 3.780679 4.218174 3.674768 15 H 2.137567 3.487104 4.664382 4.878559 4.044929 16 H 2.143306 2.773607 4.222410 4.921044 4.602122 17 O 4.209801 4.209755 5.292506 6.100065 6.100099 18 O 4.242779 4.242748 4.684525 5.053903 5.053934 19 S 3.533501 3.533494 4.369439 5.003879 5.003888 6 7 8 9 10 6 C 0.000000 7 H 3.923017 0.000000 8 H 3.393749 2.493072 0.000000 9 H 2.134094 4.305543 2.458007 0.000000 10 H 1.090239 5.013123 4.305543 2.493072 0.000000 11 C 3.780679 2.638009 4.573303 5.305130 4.658682 12 H 4.222411 3.719180 5.562410 6.004962 4.926752 13 H 4.664382 2.438923 4.766249 5.937634 5.614307 14 C 2.441671 4.658682 5.305130 4.573303 2.638009 15 H 2.702958 5.614307 5.937634 4.766249 2.438923 16 H 3.453824 4.926752 6.004962 5.562409 3.719180 17 O 5.292580 5.672172 7.011444 7.011495 5.672295 18 O 4.684587 5.116914 5.727809 5.727856 5.117015 19 S 4.369457 4.826745 5.854057 5.854072 4.826775 11 12 13 14 15 11 C 0.000000 12 H 1.081196 0.000000 13 H 1.080028 1.799386 0.000000 14 C 2.941126 2.700801 4.021100 0.000000 15 H 4.021099 3.723099 5.101032 1.080028 0.000000 16 H 2.700801 2.082652 3.723098 1.081195 1.799386 17 O 3.801131 3.352942 4.332256 3.801223 4.332401 18 O 4.493441 4.668886 4.957507 4.493490 4.957590 19 S 3.519509 3.459592 4.091748 3.519515 4.091762 16 17 18 19 16 H 0.000000 17 O 3.353005 0.000000 18 O 4.668910 2.632814 0.000000 19 S 3.459587 1.406143 1.404768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488952 0.5814924 0.5592322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7971196207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129399120890E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130530 0.000003945 -0.000161936 2 6 -0.000130530 -0.000003933 -0.000161939 3 6 -0.000066400 0.000005727 -0.000070759 4 6 0.000005176 -0.000003594 0.000009609 5 6 0.000005170 0.000003599 0.000009600 6 6 -0.000066397 -0.000005726 -0.000070753 7 1 -0.000005774 0.000000608 -0.000006566 8 1 0.000007119 0.000000830 0.000004755 9 1 0.000007119 -0.000000828 0.000004753 10 1 -0.000005771 -0.000000608 -0.000006564 11 6 -0.000192963 0.000005316 -0.000235972 12 1 -0.000021686 -0.000000017 -0.000023713 13 1 -0.000016207 0.000000369 -0.000020599 14 6 -0.000192997 -0.000005309 -0.000236014 15 1 -0.000016200 -0.000000369 -0.000020596 16 1 -0.000021697 0.000000012 -0.000023728 17 8 -0.000058158 -0.000000095 0.000073569 18 8 0.000543806 -0.000000161 0.000319134 19 16 0.000356921 0.000000235 0.000617718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617718 RMS 0.000145742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551142 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21421 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901590 0.744055 -0.962709 2 6 0 -0.901557 -0.743989 -0.962754 3 6 0 -1.945387 -1.416431 -0.169924 4 6 0 -2.868266 -0.729211 0.529811 5 6 0 -2.868301 0.729099 0.529850 6 6 0 -1.945455 1.416403 -0.169845 7 1 0 -1.934268 -2.506563 -0.180172 8 1 0 -3.638914 -1.229088 1.115083 9 1 0 -3.638975 1.228907 1.115148 10 1 0 -1.934390 2.506536 -0.180035 11 6 0 0.000650 -1.470437 -1.643643 12 1 0 0.788031 -1.040976 -2.247441 13 1 0 0.008949 -2.550372 -1.653578 14 6 0 0.000589 1.470583 -1.643549 15 1 0 0.008840 2.550519 -1.653420 16 1 0 0.787993 1.041193 -2.247368 17 8 0 3.154967 -0.000035 -0.090368 18 8 0 1.864513 -0.000094 2.204053 19 16 0 2.079726 0.000032 0.815811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 H 3.499329 2.187600 1.090237 2.129649 3.441810 8 H 3.962758 3.470713 2.134098 1.089183 2.184225 9 H 3.470713 3.962758 3.393739 2.184224 1.089183 10 H 2.187600 3.499329 3.922995 3.441811 2.129649 11 C 2.486299 1.343620 2.441685 3.674778 4.218165 12 H 2.773390 2.143206 3.453784 4.602047 4.920903 13 H 3.487066 2.137587 2.703051 4.045019 4.878613 14 C 1.343620 2.486299 3.780641 4.218165 3.674778 15 H 2.137587 3.487066 4.664382 4.878613 4.045019 16 H 2.143206 2.773389 4.222210 4.920902 4.602046 17 O 4.215484 4.215438 5.293971 6.098824 6.098858 18 O 4.270067 4.270034 4.707135 5.072858 5.072890 19 S 3.550345 3.550339 4.379449 5.009612 5.009619 6 7 8 9 10 6 C 0.000000 7 H 3.922995 0.000000 8 H 3.393739 2.493079 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090236 5.013098 4.305533 2.493079 0.000000 11 C 3.780641 2.638032 4.573318 5.305116 4.658630 12 H 4.222211 3.719202 5.562356 6.004811 4.926519 13 H 4.664382 2.439045 4.766360 5.937688 5.614286 14 C 2.441685 4.658630 5.305116 4.573319 2.638032 15 H 2.703051 5.614286 5.937688 4.766360 2.439045 16 H 3.453784 4.926518 6.004811 5.562355 3.719202 17 O 5.294046 5.673717 7.008602 7.008654 5.673843 18 O 4.707198 5.137865 5.743169 5.743217 5.137970 19 S 4.379464 4.836026 5.856888 5.856900 4.836051 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 H 1.080012 1.799422 0.000000 14 C 2.941020 2.700497 4.020976 0.000000 15 H 4.020976 3.722746 5.100891 1.080012 0.000000 16 H 2.700496 2.082169 3.722745 1.081193 1.799422 17 O 3.811098 3.367330 4.341115 3.811193 4.341264 18 O 4.521135 4.696600 4.982806 4.521189 4.982895 19 S 3.540304 3.483631 4.109812 3.540308 4.109823 16 17 18 19 16 H 0.000000 17 O 3.367399 0.000000 18 O 4.696629 2.632421 0.000000 19 S 3.483627 1.406167 1.404825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421805 0.5795455 0.5564262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5393059970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130024834247E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123333 0.000003794 -0.000152257 2 6 -0.000123322 -0.000003790 -0.000152226 3 6 -0.000063636 0.000005487 -0.000067800 4 6 0.000003293 -0.000003442 0.000006323 5 6 0.000003302 0.000003444 0.000006333 6 6 -0.000063644 -0.000005480 -0.000067816 7 1 -0.000005524 0.000000583 -0.000006275 8 1 0.000006558 0.000000791 0.000004113 9 1 0.000006560 -0.000000793 0.000004116 10 1 -0.000005526 -0.000000583 -0.000006276 11 6 -0.000181559 0.000005037 -0.000220517 12 1 -0.000020427 -0.000000038 -0.000022095 13 1 -0.000015226 0.000000351 -0.000019228 14 6 -0.000181585 -0.000005036 -0.000220549 15 1 -0.000015241 -0.000000350 -0.000019240 16 1 -0.000020424 0.000000044 -0.000022088 17 8 -0.000064804 -0.000000101 0.000068430 18 8 0.000524533 -0.000000167 0.000297778 19 16 0.000340005 0.000000246 0.000589273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589273 RMS 0.000138688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347511 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45851 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906926 0.744041 -0.969229 2 6 0 -0.906893 -0.743975 -0.969272 3 6 0 -1.948052 -1.416422 -0.172933 4 6 0 -2.868368 -0.729210 0.530178 5 6 0 -2.868405 0.729099 0.530217 6 6 0 -1.948120 1.416393 -0.172856 7 1 0 -1.937123 -2.506551 -0.183436 8 1 0 -3.636970 -1.229081 1.118131 9 1 0 -3.637032 1.228900 1.118195 10 1 0 -1.937246 2.506524 -0.183300 11 6 0 -0.007005 -1.470385 -1.653243 12 1 0 0.778617 -1.040743 -2.259198 13 1 0 0.001249 -2.550303 -1.663406 14 6 0 -0.007068 1.470532 -1.653151 15 1 0 0.001137 2.550451 -1.663250 16 1 0 0.778577 1.040961 -2.259126 17 8 0 3.153544 -0.000038 -0.089030 18 8 0 1.881321 -0.000100 2.215109 19 16 0 2.084996 0.000037 0.825070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 H 3.499304 2.187598 1.090234 2.129648 3.441804 8 H 3.962754 3.470720 2.134101 1.089177 2.184217 9 H 3.470720 3.962754 3.393728 2.184217 1.089177 10 H 2.187598 3.499303 3.922974 3.441804 2.129648 11 C 2.486246 1.343609 2.441698 3.674788 4.218155 12 H 2.773181 2.143110 3.453745 4.601975 4.920766 13 H 3.487029 2.137607 2.703140 4.045107 4.878665 14 C 1.343609 2.486246 3.780604 4.218155 3.674788 15 H 2.137606 3.487029 4.664382 4.878665 4.045107 16 H 2.143110 2.773180 4.222018 4.920766 4.601974 17 O 4.220879 4.220831 5.295229 6.097420 6.097456 18 O 4.297450 4.297415 4.729990 5.092165 5.092199 19 S 3.567163 3.567158 4.389514 5.015434 5.015441 6 7 8 9 10 6 C 0.000000 7 H 3.922974 0.000000 8 H 3.393729 2.493087 0.000000 9 H 2.134101 4.305523 2.457981 0.000000 10 H 1.090234 5.013074 4.305523 2.493087 0.000000 11 C 3.780604 2.638054 4.573334 5.305101 4.658580 12 H 4.222018 3.719224 5.562304 6.004666 4.926293 13 H 4.664382 2.439162 4.766467 5.937741 5.614265 14 C 2.441698 4.658580 5.305102 4.573334 2.638054 15 H 2.703140 5.614265 5.937741 4.766467 2.439162 16 H 3.453745 4.926292 6.004665 5.562303 3.719224 17 O 5.295307 5.675069 7.005630 7.005683 5.675199 18 O 4.730058 5.159053 5.758931 5.758982 5.159165 19 S 4.389527 4.845359 5.859821 5.859831 4.845381 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079997 1.799456 0.000000 14 C 2.940917 2.700203 4.020857 0.000000 15 H 4.020857 3.722405 5.100754 1.079997 0.000000 16 H 2.700202 2.081704 3.722405 1.081192 1.799456 17 O 3.820700 3.381268 4.349652 3.820800 4.349808 18 O 4.548809 4.724227 5.008102 4.548868 5.008200 19 S 3.560989 3.507500 4.127801 3.560992 4.127810 16 17 18 19 16 H 0.000000 17 O 3.381340 0.000000 18 O 4.724260 2.632035 0.000000 19 S 3.507495 1.406191 1.404882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356673 0.5775783 0.5536387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2845594782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 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) = -0.130617896827E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116133 0.000003633 -0.000142594 2 6 -0.000116132 -0.000003618 -0.000142598 3 6 -0.000060887 0.000005227 -0.000064851 4 6 0.000001373 -0.000003288 0.000003175 5 6 0.000001368 0.000003292 0.000003169 6 6 -0.000060890 -0.000005227 -0.000064853 7 1 -0.000005279 0.000000556 -0.000005985 8 1 0.000005987 0.000000755 0.000003501 9 1 0.000005987 -0.000000753 0.000003499 10 1 -0.000005277 -0.000000556 -0.000005984 11 6 -0.000170136 0.000004745 -0.000205221 12 1 -0.000019142 -0.000000066 -0.000020483 13 1 -0.000014271 0.000000331 -0.000017891 14 6 -0.000170175 -0.000004740 -0.000205268 15 1 -0.000014264 -0.000000332 -0.000017891 16 1 -0.000019154 0.000000060 -0.000020497 17 8 -0.000071413 -0.000000107 0.000063547 18 8 0.000505095 -0.000000174 0.000276324 19 16 0.000323344 0.000000260 0.000560900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560900 RMS 0.000131684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011279734 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70281 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912232 0.744028 -0.975675 2 6 0 -0.912198 -0.743962 -0.975718 3 6 0 -1.950747 -1.416412 -0.175975 4 6 0 -2.868559 -0.729210 0.530414 5 6 0 -2.868595 0.729098 0.530454 6 6 0 -1.950816 1.416384 -0.175897 7 1 0 -1.940008 -2.506539 -0.186727 8 1 0 -3.635161 -1.229075 1.120965 9 1 0 -3.635222 1.228894 1.121030 10 1 0 -1.940130 2.506512 -0.186590 11 6 0 -0.014575 -1.470335 -1.662676 12 1 0 0.769327 -1.040519 -2.270730 13 1 0 -0.006364 -2.550237 -1.673054 14 6 0 -0.014639 1.470482 -1.662587 15 1 0 -0.006477 2.550385 -1.672901 16 1 0 0.769285 1.040736 -2.270662 17 8 0 3.151856 -0.000042 -0.087846 18 8 0 1.898408 -0.000106 2.226131 19 16 0 2.090257 0.000041 0.834353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875056 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 H 3.499278 2.187597 1.090232 2.129647 3.441797 8 H 3.962749 3.470727 2.134104 1.089171 2.184209 9 H 3.470727 3.962749 3.393718 2.184209 1.089171 10 H 2.187596 3.499278 3.922953 3.441797 2.129647 11 C 2.486195 1.343598 2.441711 3.674798 4.218146 12 H 2.772980 2.143018 3.453708 4.601906 4.920635 13 H 3.486992 2.137625 2.703226 4.045192 4.878714 14 C 1.343598 2.486195 3.780568 4.218146 3.674798 15 H 2.137625 3.486992 4.664382 4.878714 4.045192 16 H 2.143018 2.772979 4.221832 4.920635 4.601906 17 O 4.225954 4.225904 5.296265 6.095845 6.095881 18 O 4.324928 4.324890 4.753108 5.111852 5.111886 19 S 3.583944 3.583941 4.399638 5.021358 5.021363 6 7 8 9 10 6 C 0.000000 7 H 3.922953 0.000000 8 H 3.393718 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090232 5.013050 4.305512 2.493094 0.000000 11 C 3.780567 2.638074 4.573348 5.305087 4.658530 12 H 4.221833 3.719245 5.562254 6.004526 4.926076 13 H 4.664382 2.439274 4.766570 5.937790 5.614244 14 C 2.441711 4.658530 5.305087 4.573348 2.638075 15 H 2.703226 5.614244 5.937790 4.766570 2.439275 16 H 3.453708 4.926075 6.004525 5.562254 3.719245 17 O 5.296345 5.676211 7.002524 7.002577 5.676344 18 O 4.753179 5.180495 5.775132 5.775185 5.180612 19 S 4.399648 4.854748 5.862873 5.862881 4.854764 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079983 1.799489 0.000000 14 C 2.940818 2.699920 4.020742 0.000000 15 H 4.020741 3.722077 5.100622 1.079982 0.000000 16 H 2.699919 2.081255 3.722077 1.081191 1.799490 17 O 3.829900 3.394704 4.357835 3.830005 4.357997 18 O 4.576451 4.751741 5.033386 4.576517 5.033493 19 S 3.581548 3.531170 4.145700 3.581549 4.145705 16 17 18 19 16 H 0.000000 17 O 3.394782 0.000000 18 O 4.751781 2.631657 0.000000 19 S 3.531166 1.406216 1.404939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293617 0.5755908 0.5508706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0330195763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 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) = -0.131178594738E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108980 0.000003454 -0.000133060 2 6 -0.000108975 -0.000003446 -0.000133040 3 6 -0.000058147 0.000004950 -0.000061878 4 6 -0.000000616 -0.000003100 0.000000145 5 6 -0.000000606 0.000003104 0.000000152 6 6 -0.000058150 -0.000004944 -0.000061889 7 1 -0.000005036 0.000000528 -0.000005697 8 1 0.000005402 0.000000712 0.000002907 9 1 0.000005404 -0.000000712 0.000002909 10 1 -0.000005037 -0.000000529 -0.000005698 11 6 -0.000158756 0.000004437 -0.000190144 12 1 -0.000017861 -0.000000077 -0.000018920 13 1 -0.000013300 0.000000310 -0.000016563 14 6 -0.000158797 -0.000004439 -0.000190196 15 1 -0.000013312 -0.000000310 -0.000016574 16 1 -0.000017863 0.000000081 -0.000018919 17 8 -0.000077948 -0.000000117 0.000058980 18 8 0.000485557 -0.000000183 0.000254791 19 16 0.000307021 0.000000281 0.000532692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532692 RMS 0.000124757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012374099 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94711 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917501 0.744015 -0.982041 2 6 0 -0.917467 -0.743948 -0.982083 3 6 0 -1.953477 -1.416403 -0.179049 4 6 0 -2.868849 -0.729209 0.530510 5 6 0 -2.868884 0.729098 0.530549 6 6 0 -1.953546 1.416375 -0.178972 7 1 0 -1.942923 -2.506526 -0.190044 8 1 0 -3.633506 -1.229068 1.123571 9 1 0 -3.633567 1.228888 1.123636 10 1 0 -1.943046 2.506500 -0.189908 11 6 0 -0.022047 -1.470287 -1.671927 12 1 0 0.760183 -1.040303 -2.282013 13 1 0 -0.013874 -2.550173 -1.682507 14 6 0 -0.022112 1.470435 -1.671840 15 1 0 -0.013991 2.550321 -1.682359 16 1 0 0.760138 1.040521 -2.281948 17 8 0 3.149881 -0.000047 -0.086828 18 8 0 1.915793 -0.000114 2.237115 19 16 0 2.095508 0.000047 0.843661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 H 3.499252 2.187595 1.090230 2.129646 3.441791 8 H 3.962744 3.470733 2.134107 1.089165 2.184201 9 H 3.470733 3.962743 3.393708 2.184201 1.089165 10 H 2.187594 3.499252 3.922931 3.441791 2.129646 11 C 2.486145 1.343589 2.441723 3.674807 4.218137 12 H 2.772786 2.142931 3.453673 4.601840 4.920510 13 H 3.486957 2.137644 2.703309 4.045273 4.878762 14 C 1.343589 2.486145 3.780532 4.218138 3.674807 15 H 2.137644 3.486957 4.664381 4.878762 4.045273 16 H 2.142930 2.772785 4.221654 4.920509 4.601840 17 O 4.230678 4.230626 5.297059 6.094087 6.094124 18 O 4.352499 4.352458 4.776502 5.131947 5.131984 19 S 3.600681 3.600679 4.409823 5.027396 5.027400 6 7 8 9 10 6 C 0.000000 7 H 3.922931 0.000000 8 H 3.393708 2.493101 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090230 5.013026 4.305502 2.493101 0.000000 11 C 3.780532 2.638093 4.573361 5.305073 4.658482 12 H 4.221655 3.719265 5.562206 6.004391 4.925866 13 H 4.664381 2.439382 4.766669 5.937838 5.614223 14 C 2.441723 4.658482 5.305073 4.573362 2.638094 15 H 2.703309 5.614223 5.937838 4.766669 2.439382 16 H 3.453673 4.925865 6.004390 5.562206 3.719265 17 O 5.297141 5.677126 6.999279 6.999334 5.677263 18 O 4.776578 5.202201 5.791807 5.791863 5.202326 19 S 4.409830 4.864194 5.866061 5.866067 4.864205 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079968 1.799522 0.000000 14 C 2.940722 2.699648 4.020630 0.000000 15 H 4.020630 3.721762 5.100494 1.079968 0.000000 16 H 2.699647 2.080823 3.721761 1.081191 1.799522 17 O 3.838655 3.407584 4.365625 3.838766 4.365797 18 O 4.604046 4.779116 5.058642 4.604120 5.058761 19 S 3.601958 3.554611 4.163489 3.601958 4.163491 16 17 18 19 16 H 0.000000 17 O 3.407669 0.000000 18 O 4.779162 2.631290 0.000000 19 S 3.554607 1.406241 1.404995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232708 0.5735829 0.5481227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7848464346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 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) = -0.131707332626E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 -0.000101870 0.000003259 -0.000123624 2 6 -0.000101858 -0.000003248 -0.000123604 3 6 -0.000055474 0.000004653 -0.000058937 4 6 -0.000002621 -0.000002928 -0.000002729 5 6 -0.000002621 0.000002934 -0.000002728 6 6 -0.000055479 -0.000004651 -0.000058946 7 1 -0.000004795 0.000000498 -0.000005404 8 1 0.000004808 0.000000667 0.000002345 9 1 0.000004809 -0.000000666 0.000002344 10 1 -0.000004794 -0.000000497 -0.000005404 11 6 -0.000147471 0.000004124 -0.000175357 12 1 -0.000016572 -0.000000098 -0.000017376 13 1 -0.000012350 0.000000289 -0.000015265 14 6 -0.000147513 -0.000004123 -0.000175403 15 1 -0.000012350 -0.000000290 -0.000015267 16 1 -0.000016579 0.000000097 -0.000017383 17 8 -0.000084355 -0.000000121 0.000054805 18 8 0.000465985 -0.000000192 0.000233249 19 16 0.000291100 0.000000295 0.000504684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504684 RMS 0.000117934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657303 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19141 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922729 0.744001 -0.988316 2 6 0 -0.922694 -0.743935 -0.988358 3 6 0 -1.956245 -1.416393 -0.182157 4 6 0 -2.869251 -0.729208 0.530454 5 6 0 -2.869287 0.729097 0.530493 6 6 0 -1.956313 1.416366 -0.182080 7 1 0 -1.945874 -2.506514 -0.193389 8 1 0 -3.632026 -1.229062 1.125928 9 1 0 -3.632087 1.228881 1.125993 10 1 0 -1.945997 2.506488 -0.193254 11 6 0 -0.029407 -1.470242 -1.680977 12 1 0 0.751204 -1.040095 -2.293021 13 1 0 -0.021270 -2.550112 -1.691749 14 6 0 -0.029474 1.470389 -1.680893 15 1 0 -0.021389 2.550260 -1.691605 16 1 0 0.751157 1.040313 -2.292959 17 8 0 3.147598 -0.000052 -0.085992 18 8 0 1.933495 -0.000122 2.248052 19 16 0 2.100748 0.000053 0.852990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 H 3.499226 2.187592 1.090228 2.129646 3.441784 8 H 3.962738 3.470739 2.134109 1.089159 2.184193 9 H 3.470739 3.962738 3.393697 2.184193 1.089159 10 H 2.187592 3.499226 3.922910 3.441784 2.129645 11 C 2.486097 1.343579 2.441734 3.674816 4.218129 12 H 2.772600 2.142847 3.453639 4.601778 4.920389 13 H 3.486923 2.137663 2.703389 4.045352 4.878808 14 C 1.343580 2.486097 3.780498 4.218129 3.674816 15 H 2.137662 3.486922 4.664380 4.878809 4.045352 16 H 2.142846 2.772599 4.221483 4.920388 4.601777 17 O 4.235017 4.234962 5.297592 6.092138 6.092177 18 O 4.380161 4.380116 4.800189 5.152483 5.152522 19 S 3.617359 3.617358 4.420073 5.033562 5.033563 6 7 8 9 10 6 C 0.000000 7 H 3.922910 0.000000 8 H 3.393697 2.493108 0.000000 9 H 2.134109 4.305492 2.457943 0.000000 10 H 1.090228 5.013002 4.305492 2.493108 0.000000 11 C 3.780498 2.638111 4.573374 5.305059 4.658435 12 H 4.221484 3.719284 5.562160 6.004261 4.925664 13 H 4.664380 2.439485 4.766763 5.937883 5.614202 14 C 2.441734 4.658435 5.305059 4.573374 2.638111 15 H 2.703389 5.614202 5.937883 4.766764 2.439485 16 H 3.453639 4.925663 6.004260 5.562160 3.719284 17 O 5.297678 5.677795 6.995893 6.995950 5.677936 18 O 4.800270 5.224188 5.809000 5.809059 5.224320 19 S 4.420075 4.873699 5.869405 5.869408 4.873704 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079955 1.799554 0.000000 14 C 2.940631 2.699388 4.020524 0.000000 15 H 4.020524 3.721459 5.100372 1.079954 0.000000 16 H 2.699387 2.080409 3.721458 1.081192 1.799554 17 O 3.846920 3.419849 4.372984 3.847037 4.373164 18 O 4.631577 4.806318 5.083856 4.631658 5.083986 19 S 3.622198 3.577788 4.181149 3.622196 4.181147 16 17 18 19 16 H 0.000000 17 O 3.419940 0.000000 18 O 4.806372 2.630933 0.000000 19 S 3.577784 1.406266 1.405052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174026 0.5715543 0.5453962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5402170961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 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) = -0.132204637070E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094862 0.000003048 -0.000114362 2 6 -0.000094854 -0.000003042 -0.000114339 3 6 -0.000052832 0.000004335 -0.000055989 4 6 -0.000004680 -0.000002731 -0.000005467 5 6 -0.000004683 0.000002735 -0.000005474 6 6 -0.000052834 -0.000004330 -0.000055993 7 1 -0.000004559 0.000000464 -0.000005117 8 1 0.000004205 0.000000619 0.000001811 9 1 0.000004205 -0.000000620 0.000001812 10 1 -0.000004561 -0.000000464 -0.000005118 11 6 -0.000136305 0.000003799 -0.000160862 12 1 -0.000015286 -0.000000105 -0.000015880 13 1 -0.000011410 0.000000267 -0.000014000 14 6 -0.000136346 -0.000003798 -0.000160911 15 1 -0.000011420 -0.000000267 -0.000014006 16 1 -0.000015290 0.000000109 -0.000015882 17 8 -0.000090617 -0.000000129 0.000051074 18 8 0.000446434 -0.000000201 0.000211715 19 16 0.000275696 0.000000311 0.000476989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476989 RMS 0.000111243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015169208 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43571 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927907 0.743988 -0.994489 2 6 0 -0.927872 -0.743921 -0.994530 3 6 0 -1.959055 -1.416384 -0.185300 4 6 0 -2.869781 -0.729207 0.530233 5 6 0 -2.869817 0.729096 0.530272 6 6 0 -1.959125 1.416356 -0.185224 7 1 0 -1.948864 -2.506502 -0.196763 8 1 0 -3.630745 -1.229055 1.128013 9 1 0 -3.630806 1.228875 1.128078 10 1 0 -1.948988 2.506475 -0.196628 11 6 0 -0.036639 -1.470198 -1.689806 12 1 0 0.742418 -1.039896 -2.303721 13 1 0 -0.028536 -2.550054 -1.700759 14 6 0 -0.036709 1.470346 -1.689724 15 1 0 -0.028659 2.550202 -1.700619 16 1 0 0.742368 1.040115 -2.303663 17 8 0 3.144982 -0.000057 -0.085354 18 8 0 1.951534 -0.000131 2.258933 19 16 0 2.105978 0.000060 0.862339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 H 3.499201 2.187590 1.090226 2.129645 3.441777 8 H 3.962732 3.470745 2.134111 1.089153 2.184184 9 H 3.470745 3.962732 3.393686 2.184184 1.089153 10 H 2.187590 3.499201 3.922888 3.441777 2.129645 11 C 2.486050 1.343571 2.441745 3.674825 4.218121 12 H 2.772421 2.142766 3.453607 4.601718 4.920274 13 H 3.486889 2.137681 2.703466 4.045428 4.878853 14 C 1.343571 2.486050 3.780465 4.218121 3.674825 15 H 2.137680 3.486889 4.664378 4.878853 4.045428 16 H 2.142766 2.772420 4.221318 4.920273 4.601717 17 O 4.238934 4.238876 5.297845 6.089991 6.090031 18 O 4.407908 4.407859 4.824185 5.173494 5.173535 19 S 3.633965 3.633966 4.430390 5.039871 5.039870 6 7 8 9 10 6 C 0.000000 7 H 3.922888 0.000000 8 H 3.393686 2.493115 0.000000 9 H 2.134112 4.305481 2.457930 0.000000 10 H 1.090226 5.012977 4.305481 2.493115 0.000000 11 C 3.780465 2.638126 4.573385 5.305045 4.658389 12 H 4.221319 3.719301 5.562116 6.004136 4.925470 13 H 4.664378 2.439583 4.766854 5.937927 5.614181 14 C 2.441745 4.658389 5.305045 4.573385 2.638126 15 H 2.703466 5.614181 5.937927 4.766855 2.439583 16 H 3.453607 4.925469 6.004136 5.562115 3.719302 17 O 5.297934 5.678199 6.992366 6.992425 5.678347 18 O 4.824271 5.246470 5.826755 5.826818 5.246611 19 S 4.430388 4.883266 5.872929 5.872929 4.883265 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.079941 1.799585 0.000000 14 C 2.940544 2.699138 4.020423 0.000000 15 H 4.020423 3.721169 5.100256 1.079941 0.000000 16 H 2.699137 2.080011 3.721168 1.081194 1.799585 17 O 3.854645 3.431433 4.379867 3.854769 4.380057 18 O 4.659020 4.833310 5.109006 4.659110 5.109150 19 S 3.642239 3.600658 4.198655 3.642235 4.198649 16 17 18 19 16 H 0.000000 17 O 3.431531 0.000000 18 O 4.833371 2.630589 0.000000 19 S 3.600654 1.406291 1.405107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117671 0.5695048 0.5426921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2993364466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 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) = -0.132671157124E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 -0.000088001 0.000002821 -0.000105279 2 6 -0.000087995 -0.000002809 -0.000105264 3 6 -0.000050242 0.000003992 -0.000053092 4 6 -0.000006780 -0.000002509 -0.000008046 5 6 -0.000006778 0.000002513 -0.000008044 6 6 -0.000050253 -0.000003990 -0.000053104 7 1 -0.000004329 0.000000429 -0.000004832 8 1 0.000003594 0.000000569 0.000001312 9 1 0.000003596 -0.000000567 0.000001312 10 1 -0.000004329 -0.000000429 -0.000004832 11 6 -0.000125295 0.000003462 -0.000146725 12 1 -0.000014004 -0.000000114 -0.000014424 13 1 -0.000010493 0.000000243 -0.000012767 14 6 -0.000125347 -0.000003460 -0.000146778 15 1 -0.000010495 -0.000000243 -0.000012773 16 1 -0.000014012 0.000000111 -0.000014431 17 8 -0.000096699 -0.000000143 0.000047864 18 8 0.000426975 -0.000000220 0.000190214 19 16 0.000260885 0.000000344 0.000449689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449689 RMS 0.000104714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958049 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68001 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933030 0.743975 -1.000549 2 6 0 -0.932993 -0.743908 -1.000588 3 6 0 -1.961914 -1.416374 -0.188481 4 6 0 -2.870457 -0.729206 0.529834 5 6 0 -2.870493 0.729095 0.529873 6 6 0 -1.961984 1.416347 -0.188405 7 1 0 -1.951899 -2.506489 -0.200166 8 1 0 -3.629691 -1.229048 1.129802 9 1 0 -3.629752 1.228868 1.129868 10 1 0 -1.952023 2.506463 -0.200032 11 6 0 -0.043725 -1.470157 -1.698388 12 1 0 0.733851 -1.039706 -2.314077 13 1 0 -0.035653 -2.549998 -1.709513 14 6 0 -0.043798 1.470306 -1.698310 15 1 0 -0.035780 2.550147 -1.709378 16 1 0 0.733797 1.039924 -2.314024 17 8 0 3.142008 -0.000064 -0.084930 18 8 0 1.969933 -0.000141 2.269746 19 16 0 2.111195 0.000069 0.871703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875057 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 H 3.499175 2.187587 1.090224 2.129645 3.441770 8 H 3.962726 3.470750 2.134114 1.089147 2.184176 9 H 3.470750 3.962726 3.393675 2.184176 1.089147 10 H 2.187587 3.499175 3.922867 3.441770 2.129645 11 C 2.486006 1.343562 2.441754 3.674833 4.218113 12 H 2.772249 2.142690 3.453576 4.601660 4.920163 13 H 3.486857 2.137699 2.703539 4.045500 4.878895 14 C 1.343563 2.486006 3.780433 4.218113 3.674833 15 H 2.137698 3.486857 4.664377 4.878895 4.045500 16 H 2.142689 2.772248 4.221160 4.920162 4.601660 17 O 4.242392 4.242330 5.297799 6.087637 6.087678 18 O 4.435733 4.435680 4.848507 5.195017 5.195062 19 S 3.650483 3.650487 4.440779 5.046342 5.046339 6 7 8 9 10 6 C 0.000000 7 H 3.922867 0.000000 8 H 3.393675 2.493122 0.000000 9 H 2.134114 4.305471 2.457916 0.000000 10 H 1.090224 5.012953 4.305471 2.493122 0.000000 11 C 3.780433 2.638139 4.573395 5.305031 4.658345 12 H 4.221162 3.719318 5.562073 6.004017 4.925284 13 H 4.664377 2.439676 4.766941 5.937967 5.614161 14 C 2.441754 4.658345 5.305032 4.573396 2.638140 15 H 2.703539 5.614161 5.937968 4.766941 2.439676 16 H 3.453576 4.925283 6.004016 5.562073 3.719318 17 O 5.297892 5.678321 6.988697 6.988758 5.678475 18 O 4.848599 5.269061 5.845124 5.845191 5.269213 19 S 4.440772 4.892899 5.876658 5.876654 4.892889 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 H 1.079928 1.799616 0.000000 14 C 2.940463 2.698901 4.020327 0.000000 15 H 4.020327 3.720892 5.100145 1.079928 0.000000 16 H 2.698900 2.079630 3.720891 1.081197 1.799616 17 O 3.861776 3.442263 4.386224 3.861909 4.386427 18 O 4.686347 4.860044 5.134067 4.686448 5.134226 19 S 3.662050 3.623176 4.215978 3.662042 4.215967 16 17 18 19 16 H 0.000000 17 O 3.442370 0.000000 18 O 4.860115 2.630259 0.000000 19 S 3.623172 1.406315 1.405162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063759 0.5674339 0.5400119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0624375691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133107661887E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 -0.000081287 0.000002575 -0.000096418 2 6 -0.000081280 -0.000002564 -0.000096396 3 6 -0.000047733 0.000003633 -0.000050220 4 6 -0.000008906 -0.000002282 -0.000010469 5 6 -0.000008904 0.000002287 -0.000010473 6 6 -0.000047739 -0.000003628 -0.000050231 7 1 -0.000004112 0.000000390 -0.000004560 8 1 0.000002976 0.000000514 0.000000842 9 1 0.000002977 -0.000000514 0.000000842 10 1 -0.000004113 -0.000000391 -0.000004561 11 6 -0.000114504 0.000003112 -0.000132988 12 1 -0.000012735 -0.000000111 -0.000013020 13 1 -0.000009587 0.000000219 -0.000011568 14 6 -0.000114564 -0.000003116 -0.000133055 15 1 -0.000009597 -0.000000219 -0.000011578 16 1 -0.000012742 0.000000112 -0.000013024 17 8 -0.000102567 -0.000000147 0.000045225 18 8 0.000407671 -0.000000226 0.000168783 19 16 0.000246746 0.000000354 0.000422869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422869 RMS 0.000098376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019078451 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92430 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938088 0.743962 -1.006479 2 6 0 -0.938050 -0.743895 -1.006517 3 6 0 -1.964829 -1.416364 -0.191699 4 6 0 -2.871299 -0.729205 0.529239 5 6 0 -2.871335 0.729094 0.529278 6 6 0 -1.964899 1.416337 -0.191624 7 1 0 -1.954984 -2.506477 -0.203601 8 1 0 -3.628896 -1.229041 1.131267 9 1 0 -3.628956 1.228861 1.131333 10 1 0 -1.955109 2.506451 -0.203468 11 6 0 -0.050644 -1.470119 -1.706695 12 1 0 0.725536 -1.039524 -2.324048 13 1 0 -0.042601 -2.549945 -1.717981 14 6 0 -0.050721 1.470267 -1.706622 15 1 0 -0.042733 2.550095 -1.717854 16 1 0 0.725478 1.039742 -2.324001 17 8 0 3.138649 -0.000072 -0.084737 18 8 0 1.988712 -0.000153 2.280478 19 16 0 2.116399 0.000078 0.881076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 H 3.499149 2.187584 1.090222 2.129644 3.441763 8 H 3.962720 3.470755 2.134115 1.089140 2.184167 9 H 3.470755 3.962719 3.393664 2.184166 1.089140 10 H 2.187584 3.499149 3.922845 3.441763 2.129644 11 C 2.485963 1.343555 2.441762 3.674840 4.218105 12 H 2.772085 2.142616 3.453547 4.601606 4.920058 13 H 3.486827 2.137716 2.703610 4.045570 4.878936 14 C 1.343555 2.485963 3.780402 4.218106 3.674840 15 H 2.137716 3.486826 4.664375 4.878936 4.045570 16 H 2.142616 2.772084 4.221009 4.920057 4.601605 17 O 4.245348 4.245283 5.297435 6.085070 6.085114 18 O 4.463626 4.463567 4.873172 5.217094 5.217141 19 S 3.666895 3.666901 4.451244 5.052997 5.052992 6 7 8 9 10 6 C 0.000000 7 H 3.922845 0.000000 8 H 3.393664 2.493129 0.000000 9 H 2.134115 4.305460 2.457903 0.000000 10 H 1.090222 5.012928 4.305460 2.493129 0.000000 11 C 3.780402 2.638151 4.573404 5.305018 4.658303 12 H 4.221010 3.719333 5.562032 6.003902 4.925105 13 H 4.664375 2.439764 4.767024 5.938006 5.614141 14 C 2.441763 4.658303 5.305018 4.573405 2.638151 15 H 2.703610 5.614141 5.938007 4.767024 2.439764 16 H 3.453547 4.925103 6.003901 5.562031 3.719333 17 O 5.297532 5.678141 6.984890 6.984954 5.678302 18 O 4.873272 5.291979 5.864160 5.864231 5.292142 19 S 4.451233 4.902601 5.880624 5.880616 4.902583 11 12 13 14 15 11 C 0.000000 12 H 1.081200 0.000000 13 H 1.079915 1.799646 0.000000 14 C 2.940386 2.698674 4.020237 0.000000 15 H 4.020237 3.720627 5.100040 1.079915 0.000000 16 H 2.698673 2.079266 3.720627 1.081200 1.799646 17 O 3.868252 3.452258 4.392003 3.868396 4.392221 18 O 4.713525 4.886468 5.159007 4.713639 5.159185 19 S 3.681591 3.645283 4.233083 3.681583 4.233069 16 17 18 19 16 H 0.000000 17 O 3.452377 0.000000 18 O 4.886550 2.629943 0.000000 19 S 3.645282 1.406339 1.405215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012427 0.5653411 0.5373569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8297883021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 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) = -0.133515036472E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 -0.000074766 0.000002313 -0.000087797 2 6 -0.000074754 -0.000002301 -0.000087769 3 6 -0.000045321 0.000003250 -0.000047440 4 6 -0.000011051 -0.000002040 -0.000012720 5 6 -0.000011051 0.000002047 -0.000012724 6 6 -0.000045328 -0.000003247 -0.000047452 7 1 -0.000003896 0.000000352 -0.000004283 8 1 0.000002358 0.000000456 0.000000412 9 1 0.000002358 -0.000000456 0.000000412 10 1 -0.000003898 -0.000000352 -0.000004285 11 6 -0.000103968 0.000002756 -0.000119699 12 1 -0.000011483 -0.000000109 -0.000011668 13 1 -0.000008706 0.000000194 -0.000010405 14 6 -0.000104034 -0.000002759 -0.000119769 15 1 -0.000008714 -0.000000194 -0.000010415 16 1 -0.000011491 0.000000109 -0.000011674 17 8 -0.000108197 -0.000000155 0.000043233 18 8 0.000388580 -0.000000238 0.000147436 19 16 0.000233361 0.000000374 0.000396606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396606 RMS 0.000092260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021600536 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16859 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943073 0.743949 -1.012264 2 6 0 -0.943034 -0.743882 -1.012300 3 6 0 -1.967806 -1.416354 -0.194957 4 6 0 -2.872330 -0.729203 0.528432 5 6 0 -2.872366 0.729093 0.528471 6 6 0 -1.967877 1.416328 -0.194883 7 1 0 -1.958126 -2.506464 -0.207067 8 1 0 -3.628393 -1.229034 1.132377 9 1 0 -3.628453 1.228855 1.132443 10 1 0 -1.958252 2.506439 -0.206935 11 6 0 -0.057374 -1.470083 -1.714695 12 1 0 0.717510 -1.039350 -2.333587 13 1 0 -0.049356 -2.549896 -1.726134 14 6 0 -0.057455 1.470232 -1.714628 15 1 0 -0.049494 2.550045 -1.726014 16 1 0 0.717446 1.039568 -2.333546 17 8 0 3.134879 -0.000080 -0.084794 18 8 0 2.007895 -0.000166 2.291111 19 16 0 2.121591 0.000088 0.890451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 C 2.485923 1.343547 2.441770 3.674847 4.218098 12 H 2.771928 2.142546 3.453519 4.601554 4.919957 13 H 3.486797 2.137734 2.703677 4.045637 4.878975 14 C 1.343547 2.485923 3.780373 4.218098 3.674847 15 H 2.137733 3.486797 4.664374 4.878976 4.045637 16 H 2.142545 2.771927 4.220865 4.919956 4.601553 17 O 4.247761 4.247691 5.296732 6.082289 6.082334 18 O 4.491570 4.491505 4.898196 5.239764 5.239815 19 S 3.683180 3.683188 4.461792 5.059858 5.059850 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 C 3.780373 2.638160 4.573412 5.305004 4.658262 12 H 4.220866 3.719347 5.561992 6.003791 4.924933 13 H 4.664374 2.439848 4.767103 5.938043 5.614122 14 C 2.441770 4.658262 5.305004 4.573412 2.638160 15 H 2.703677 5.614122 5.938043 4.767103 2.439848 16 H 3.453518 4.924931 6.003791 5.561992 3.719347 17 O 5.296835 5.677642 6.980952 6.981018 5.677812 18 O 4.898304 5.315237 5.883920 5.883997 5.315414 19 S 4.461775 4.912376 5.884860 5.884848 4.912348 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799675 0.000000 14 C 2.940315 2.698459 4.020152 0.000000 15 H 4.020152 3.720376 5.099941 1.079903 0.000000 16 H 2.698458 2.078918 3.720375 1.081205 1.799676 17 O 3.874012 3.461333 4.397148 3.874168 4.397383 18 O 4.740514 4.912517 5.183787 4.740641 5.183987 19 S 3.700821 3.666919 4.249934 3.700810 4.249915 16 17 18 19 16 H 0.000000 17 O 3.461465 0.000000 18 O 4.912612 2.629642 0.000000 19 S 3.666919 1.406363 1.405267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963830 0.5632261 0.5347288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6016942677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Ex3\chelatropic\IRC.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 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) = -0.133894276311E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068459 0.000002030 -0.000079452 2 6 -0.000068447 -0.000002018 -0.000079422 3 6 -0.000043002 0.000002849 -0.000044713 4 6 -0.000013214 -0.000001785 -0.000014810 5 6 -0.000013215 0.000001791 -0.000014814 6 6 -0.000043012 -0.000002845 -0.000044728 7 1 -0.000003692 0.000000311 -0.000004016 8 1 0.000001738 0.000000396 0.000000015 9 1 0.000001739 -0.000000396 0.000000014 10 1 -0.000003694 -0.000000311 -0.000004018 11 6 -0.000093720 0.000002391 -0.000106880 12 1 -0.000010252 -0.000000101 -0.000010370 13 1 -0.000007852 0.000000168 -0.000009287 14 6 -0.000093792 -0.000002394 -0.000106956 15 1 -0.000007861 -0.000000169 -0.000009297 16 1 -0.000010260 0.000000101 -0.000010377 17 8 -0.000113565 -0.000000165 0.000041929 18 8 0.000369753 -0.000000253 0.000126206 19 16 0.000220807 0.000000399 0.000370976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370976 RMS 0.000086393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024598338 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41288 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41288 2 -0.01735 -14.16859 3 -0.01731 -13.92430 4 -0.01727 -13.68001 5 -0.01722 -13.43571 6 -0.01717 -13.19141 7 -0.01712 -12.94711 8 -0.01706 -12.70281 9 -0.01700 -12.45851 10 -0.01694 -12.21421 11 -0.01688 -11.96991 12 -0.01681 -11.72560 13 -0.01673 -11.48130 14 -0.01666 -11.23700 15 -0.01658 -10.99269 16 -0.01650 -10.74839 17 -0.01641 -10.50408 18 -0.01632 -10.25978 19 -0.01623 -10.01547 20 -0.01614 -9.77117 21 -0.01604 -9.52686 22 -0.01593 -9.28256 23 -0.01583 -9.03825 24 -0.01572 -8.79395 25 -0.01560 -8.54965 26 -0.01548 -8.30534 27 -0.01536 -8.06104 28 -0.01523 -7.81673 29 -0.01510 -7.57243 30 -0.01495 -7.32813 31 -0.01480 -7.08383 32 -0.01464 -6.83953 33 -0.01447 -6.59522 34 -0.01429 -6.35092 35 -0.01409 -6.10662 36 -0.01388 -5.86231 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12941 40 -0.01286 -4.88512 41 -0.01255 -4.64084 42 -0.01221 -4.39657 43 -0.01184 -4.15230 44 -0.01143 -3.90804 45 -0.01098 -3.66379 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19839 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08267 5.12781 82 -0.08414 5.37178 83 -0.08540 5.61583 84 -0.08647 5.85987 85 -0.08740 6.10385 86 -0.08822 6.34780 87 -0.08895 6.59177 88 -0.08963 6.83582 89 -0.09026 7.07996 90 -0.09087 7.32417 91 -0.09145 7.56842 92 -0.09202 7.81270 93 -0.09257 8.05698 94 -0.09310 8.30128 95 -0.09362 8.54558 96 -0.09413 8.78988 97 -0.09462 9.03418 98 -0.09510 9.27849 99 -0.09556 9.52279 100 -0.09601 9.76709 101 -0.09645 10.01140 102 -0.09687 10.25570 103 -0.09728 10.50000 104 -0.09768 10.74431 105 -0.09807 10.98861 106 -0.09845 11.23291 107 -0.09881 11.47722 108 -0.09916 11.72152 109 -0.09950 11.96583 110 -0.09983 12.21013 111 -0.10014 12.45443 112 -0.10045 12.69874 113 -0.10075 12.94304 114 -0.10103 13.18735 115 -0.10130 13.43165 116 -0.10157 13.67595 117 -0.10182 13.92026 118 -0.10207 14.16456 119 -0.10230 14.40887 120 -0.10252 14.65317 121 -0.10274 14.89748 122 -0.10295 15.14178 123 -0.10314 15.38608 124 -0.10333 15.63039 125 -0.10351 15.87469 126 -0.10369 16.11899 127 -0.10385 16.36330 128 -0.10400 16.60760 129 -0.10415 16.85190 130 -0.10429 17.09621 131 -0.10442 17.34051 132 -0.10455 17.58482 133 -0.10467 17.82912 134 -0.10478 18.07342 135 -0.10488 18.31773 136 -0.10498 18.56203 137 -0.10507 18.80634 138 -0.10515 19.05064 139 -0.10523 19.29495 140 -0.10529 19.53925 141 -0.10536 19.78356 142 -0.10541 20.02786 143 -0.10546 20.27217 144 -0.10551 20.51648 145 -0.10555 20.76078 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943073 0.743949 -1.012264 2 6 0 -0.943034 -0.743882 -1.012300 3 6 0 -1.967806 -1.416354 -0.194957 4 6 0 -2.872330 -0.729203 0.528432 5 6 0 -2.872366 0.729093 0.528471 6 6 0 -1.967877 1.416328 -0.194883 7 1 0 -1.958126 -2.506464 -0.207067 8 1 0 -3.628393 -1.229034 1.132377 9 1 0 -3.628453 1.228855 1.132443 10 1 0 -1.958252 2.506439 -0.206935 11 6 0 -0.057374 -1.470083 -1.714695 12 1 0 0.717510 -1.039350 -2.333587 13 1 0 -0.049356 -2.549896 -1.726134 14 6 0 -0.057455 1.470232 -1.714628 15 1 0 -0.049494 2.550045 -1.726014 16 1 0 0.717446 1.039568 -2.333546 17 8 0 3.134879 -0.000080 -0.084794 18 8 0 2.007895 -0.000166 2.291111 19 16 0 2.121591 0.000088 0.890451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 C 2.485923 1.343547 2.441770 3.674847 4.218098 12 H 2.771928 2.142546 3.453519 4.601554 4.919957 13 H 3.486797 2.137734 2.703677 4.045637 4.878975 14 C 1.343547 2.485923 3.780373 4.218098 3.674847 15 H 2.137733 3.486797 4.664374 4.878976 4.045637 16 H 2.142545 2.771927 4.220865 4.919956 4.601553 17 O 4.247761 4.247691 5.296732 6.082289 6.082334 18 O 4.491570 4.491505 4.898196 5.239764 5.239815 19 S 3.683180 3.683188 4.461792 5.059858 5.059850 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 C 3.780373 2.638160 4.573412 5.305004 4.658262 12 H 4.220866 3.719347 5.561992 6.003791 4.924933 13 H 4.664374 2.439848 4.767103 5.938043 5.614122 14 C 2.441770 4.658262 5.305004 4.573412 2.638160 15 H 2.703677 5.614122 5.938043 4.767103 2.439848 16 H 3.453518 4.924931 6.003791 5.561992 3.719347 17 O 5.296835 5.677642 6.980952 6.981018 5.677812 18 O 4.898304 5.315237 5.883920 5.883997 5.315414 19 S 4.461775 4.912376 5.884860 5.884848 4.912348 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799675 0.000000 14 C 2.940315 2.698459 4.020152 0.000000 15 H 4.020152 3.720376 5.099941 1.079903 0.000000 16 H 2.698458 2.078918 3.720375 1.081205 1.799676 17 O 3.874012 3.461333 4.397148 3.874168 4.397383 18 O 4.740514 4.912517 5.183787 4.740641 5.183987 19 S 3.700821 3.666919 4.249934 3.700810 4.249915 16 17 18 19 16 H 0.000000 17 O 3.461465 0.000000 18 O 4.912612 2.629642 0.000000 19 S 3.666919 1.406363 1.405267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963830 0.5632261 0.5347288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946359 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133033 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133029 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174332 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847566 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.841571 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.856726 Mulliken charges: 1 1 C 0.053648 2 C 0.053641 3 C -0.174326 4 C -0.133033 5 C -0.133029 6 C -0.174332 7 H 0.152434 8 H 0.148359 9 H 0.148358 10 H 0.152434 11 C -0.369075 12 H 0.163994 13 H 0.158429 14 C -0.369082 15 H 0.158428 16 H 0.163994 17 O -0.576386 18 O -0.567730 19 S 1.143274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053648 2 C 0.053641 3 C -0.021892 4 C 0.015325 5 C 0.015329 6 C -0.021898 11 C -0.046652 14 C -0.046660 17 O -0.576386 18 O -0.567730 19 S 1.143274 APT charges: 1 1 C 0.053648 2 C 0.053641 3 C -0.174326 4 C -0.133033 5 C -0.133029 6 C -0.174332 7 H 0.152434 8 H 0.148359 9 H 0.148358 10 H 0.152434 11 C -0.369075 12 H 0.163994 13 H 0.158429 14 C -0.369082 15 H 0.158428 16 H 0.163994 17 O -0.576386 18 O -0.567730 19 S 1.143274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053648 2 C 0.053641 3 C -0.021892 4 C 0.015325 5 C 0.015329 6 C -0.021898 11 C -0.046652 14 C -0.046660 17 O -0.576386 18 O -0.567730 19 S 1.143274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= 0.0009 Z= -0.6505 Tot= 2.5798 N-N= 3.206016942677D+02 E-N=-5.697961041781D+02 KE=-3.403486049050D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 0.000 70.631 -51.869 -0.002 77.914 This type of calculation cannot be archived. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 10 minutes 29.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:27:46 2018.