Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15324. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3. 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 -3.1643 0.39554 0. C -4.21549 1.08513 -0.50523 C -5.36109 0.40147 -1.09171 C -5.36109 -1.05838 -1.09171 C -4.21549 -1.74203 -0.50523 C -3.1643 -1.05245 0. H -2.29755 0.90337 0.42182 H -4.23323 2.17487 -0.50539 H -4.23323 -2.83178 -0.50539 H -2.29755 -1.56028 0.42182 C -6.50229 -1.74166 -1.43729 C -6.5023 1.08475 -1.43729 H -6.61869 -2.79403 -1.20481 H -7.19468 -1.42072 -2.20979 H -6.61869 2.13712 -1.20481 H -7.19468 0.76381 -2.20979 S -7.82792 -0.32846 -0.07598 O -7.43896 -0.32845 1.2938 O -9.14288 -0.32845 -0.6269 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 -3.164300 0.395538 0.000000 2 6 0 -4.215488 1.085126 -0.505230 3 6 0 -5.361087 0.401469 -1.091711 4 6 0 -5.361086 -1.058377 -1.091710 5 6 0 -4.215488 -1.742034 -0.505229 6 6 0 -3.164300 -1.052446 0.000000 7 1 0 -2.297551 0.903374 0.421821 8 1 0 -4.233229 2.174873 -0.505388 9 1 0 -4.233229 -2.831781 -0.505387 10 1 0 -2.297551 -1.560281 0.421822 11 6 0 -6.502294 -1.741662 -1.437286 12 6 0 -6.502295 1.084754 -1.437287 13 1 0 -6.618692 -2.794026 -1.204805 14 1 0 -7.194679 -1.420720 -2.209786 15 1 0 -6.618693 2.137117 -1.204806 16 1 0 -7.194680 0.763811 -2.209786 17 16 0 -7.827916 -0.328455 -0.075975 18 8 0 -7.438956 -0.328453 1.293803 19 8 0 -9.142883 -0.328453 -0.626902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851590 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500193 1.457306 0.000000 6 C 1.447984 2.435050 2.851592 2.453107 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396482 8 H 2.136366 1.089891 2.181926 3.474153 3.916947 9 H 3.437094 3.916947 3.474154 2.181925 1.089891 10 H 2.180462 3.396481 3.940114 3.453684 2.137976 11 C 4.216114 3.753524 2.452506 1.374284 2.469456 12 C 3.699057 2.469457 1.374284 2.452507 3.753525 13 H 4.853627 4.616559 3.435920 2.146355 2.715048 14 H 4.942257 4.249748 2.816474 2.177946 3.447367 15 H 4.051850 2.715048 2.146354 3.435920 4.616559 16 H 4.611154 3.447367 2.177946 2.816475 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902832 18 O 4.524464 3.952907 3.246691 3.246691 3.952907 19 O 6.054802 5.127595 3.879538 3.879539 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494649 0.000000 9 H 2.136366 4.307894 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 C 4.216115 4.600984 2.684298 4.621293 5.303996 13 H 4.051849 5.915145 5.556040 2.486171 4.779153 14 H 4.611153 6.025664 4.960186 3.696790 5.561178 15 H 4.853628 4.779153 2.486172 5.556039 5.915145 16 H 4.942257 5.561178 3.696791 4.960186 6.025665 17 S 4.720090 5.687718 4.401457 4.401455 5.687718 18 O 4.524464 5.358339 4.447518 4.447519 5.358339 19 O 6.054802 7.033903 5.512360 5.512361 7.033903 11 12 13 14 15 11 C 0.000000 12 C 2.826416 0.000000 13 H 1.084005 3.887484 0.000000 14 H 1.085890 2.711743 1.796585 0.000000 15 H 3.887483 1.084004 4.931143 3.741651 0.000000 16 H 2.711743 1.085890 3.741651 2.184531 1.796584 17 S 2.368036 2.368037 2.969094 2.479351 2.969095 18 O 3.214552 3.214551 3.604847 3.678023 3.604846 19 O 3.102675 3.102674 3.575551 2.737530 3.575548 16 17 18 19 16 H 0.000000 17 S 2.479351 0.000000 18 O 3.678022 1.423932 0.000000 19 O 2.737528 1.425713 2.567582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052774 0.7011202 0.6546369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116696755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173705094E-02 A.U. after 19 cycles NFock= 18 Conv=0.88D-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-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=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -0.55495 -0.55254 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 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 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 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412627 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659637 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051210 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412627 13 H 0.165884 14 H 0.175703 15 H 0.165884 16 H 0.175703 17 S 1.340363 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051210 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 12 C -0.071040 17 S 1.340363 18 O -0.643899 19 O -0.672865 APT charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051210 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412627 13 H 0.165884 14 H 0.175703 15 H 0.165884 16 H 0.175703 17 S 1.340363 18 O -0.643899 19 O -0.672865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051210 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 12 C -0.071040 17 S 1.340363 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116696755D+02 E-N=-6.035222629713D+02 KE=-3.434124988669D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001516 0.000003087 -0.000000747 2 6 0.000002276 0.000000034 0.000002326 3 6 -0.000005743 0.000005475 -0.000002509 4 6 -0.000006543 -0.000005276 -0.000002967 5 6 0.000002428 -0.000000309 0.000002277 6 6 -0.000001110 -0.000002753 -0.000000337 7 1 0.000000087 -0.000000022 0.000000009 8 1 0.000000080 0.000000048 -0.000000135 9 1 0.000000071 -0.000000081 -0.000000105 10 1 0.000000130 -0.000000078 -0.000000026 11 6 0.000009454 -0.000000612 -0.000004355 12 6 0.000009786 0.000000006 -0.000004245 13 1 -0.000000484 0.000000529 0.000000558 14 1 -0.000000852 0.000000253 0.000001652 15 1 -0.000000545 -0.000000067 0.000000618 16 1 -0.000001010 -0.000000266 0.000001497 17 16 -0.000005536 0.000000121 0.000005919 18 8 -0.000000103 -0.000000039 0.000000706 19 8 -0.000000872 -0.000000052 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009786 RMS 0.000002931 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 2.896774 0.722806 0.426034 2 6 0 1.843978 1.412901 -0.080261 3 6 0 0.701730 0.727125 -0.663484 4 6 0 0.701731 -0.727125 -0.663483 5 6 0 1.843978 -1.412901 -0.080260 6 6 0 2.896774 -0.722806 0.426034 7 1 0 3.762676 1.232235 0.847598 8 1 0 1.826514 2.502516 -0.080270 9 1 0 1.826514 -2.502516 -0.080269 10 1 0 3.762676 -1.232234 0.847599 11 6 0 -0.453933 -1.404518 -0.998331 12 6 0 -0.453933 1.404518 -0.998332 13 1 0 -0.572225 -2.455238 -0.758563 14 1 0 -1.125754 -1.095233 -1.794438 15 1 0 -0.572226 2.455237 -0.758564 16 1 0 -1.125755 1.095232 -1.794438 17 16 0 -1.758993 -0.000001 0.341453 18 8 0 -1.379330 0.000001 1.716063 19 8 0 -3.080202 0.000001 -0.198871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.450569 1.454362 0.000000 4 C 2.847378 2.494912 1.454249 0.000000 5 C 2.434329 2.825803 2.494913 1.454362 0.000000 6 C 1.445613 2.434330 2.847379 2.450567 1.356814 7 H 1.089505 2.138917 3.450783 3.935968 3.396921 8 H 2.137561 1.089755 2.181122 3.469273 3.915456 9 H 3.435768 3.915456 3.469273 2.181122 1.089755 10 H 2.179378 3.396921 3.935969 3.450782 2.138918 11 C 4.216818 3.749813 2.447770 1.380776 2.474533 12 C 3.704158 2.474534 1.380776 2.447771 3.749814 13 H 4.851514 4.610925 3.429203 2.149041 2.717461 14 H 4.941305 4.248346 2.817754 2.180427 3.443636 15 H 4.054448 2.717462 2.149041 3.429203 4.610925 16 H 4.609765 3.443636 2.180426 2.817755 4.248347 17 S 4.712300 3.893011 2.755679 2.755679 3.893010 18 O 4.524565 3.951302 3.243727 3.243728 3.951302 19 O 6.052866 5.124246 3.879121 3.879122 5.124247 6 7 8 9 10 6 C 0.000000 7 H 2.179378 0.000000 8 H 3.435768 2.494650 0.000000 9 H 2.137561 4.307903 5.005032 0.000000 10 H 1.089505 2.464469 4.307902 2.494651 0.000000 11 C 3.704157 5.304688 4.616079 2.692373 4.606184 12 C 4.216819 4.606185 2.692374 4.616080 5.304689 13 H 4.054447 5.913423 5.549176 2.493244 4.781931 14 H 4.609764 6.024468 4.959642 3.692520 5.558406 15 H 4.851514 4.781931 2.493245 5.549176 5.913423 16 H 4.941305 5.558407 3.692521 4.959643 6.024468 17 S 4.712299 5.680090 4.392755 4.392754 5.680089 18 O 4.524566 5.358439 4.445991 4.445991 5.358439 19 O 6.052867 7.031250 5.509311 5.509312 7.031251 11 12 13 14 15 11 C 0.000000 12 C 2.809036 0.000000 13 H 1.084202 3.869005 0.000000 14 H 1.086641 2.708114 1.796955 0.000000 15 H 3.869004 1.084201 4.910475 3.739688 0.000000 16 H 2.708114 1.086640 3.739688 2.190464 1.796954 17 S 2.338989 2.338991 2.940518 2.482449 2.940518 18 O 3.193270 3.193270 3.578183 3.686116 3.578182 19 O 3.083683 3.083682 3.554069 2.750497 3.554066 16 17 18 19 16 H 0.000000 17 S 2.482449 0.000000 18 O 3.686116 1.426078 0.000000 19 O 2.750495 1.427425 2.561238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207333 0.7029739 0.6560899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025807490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.chk" B after Tr= 11.452867 0.620689 0.805834 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370021376983E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-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=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229559 -0.000524208 -0.000003596 2 6 -0.000520800 -0.000139403 -0.000490770 3 6 0.001042103 -0.000966812 0.000635889 4 6 0.001041304 0.000967022 0.000635429 5 6 -0.000520648 0.000139130 -0.000490813 6 6 0.000229974 0.000524536 -0.000003189 7 1 -0.000014882 0.000004617 -0.000004474 8 1 -0.000018150 -0.000016598 -0.000015670 9 1 -0.000018157 0.000016561 -0.000015642 10 1 -0.000014841 -0.000004715 -0.000004511 11 6 -0.003544764 0.002003327 0.002769784 12 6 -0.003544431 -0.002003937 0.002769894 13 1 -0.000221816 0.000203242 0.000295003 14 1 0.000362574 -0.000211942 -0.000126266 15 1 -0.000221875 -0.000202787 0.000295055 16 1 0.000362422 0.000211939 -0.000126415 17 16 0.005022361 0.000000112 -0.005388784 18 8 -0.000315775 -0.000000035 -0.001237902 19 8 0.000665843 -0.000000049 0.000506979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388784 RMS 0.001404288 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 = 0.055053788 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 2.897387 0.721191 0.425864 2 6 0 1.842511 1.412146 -0.081966 3 6 0 0.704695 0.723809 -0.661236 4 6 0 0.704695 -0.723809 -0.661235 5 6 0 1.842511 -1.412146 -0.081965 6 6 0 2.897387 -0.721190 0.425865 7 1 0 3.762018 1.232682 0.847425 8 1 0 1.825536 2.501596 -0.081221 9 1 0 1.825536 -2.501596 -0.081220 10 1 0 3.762018 -1.232681 0.847426 11 6 0 -0.467048 -1.395683 -0.986123 12 6 0 -0.467048 1.395683 -0.986124 13 1 0 -0.584119 -2.445667 -0.741889 14 1 0 -1.114949 -1.100665 -1.807481 15 1 0 -0.584120 2.445667 -0.741890 16 1 0 -1.114950 1.100664 -1.807482 17 16 0 -1.751048 -0.000001 0.332926 18 8 0 -1.380359 0.000001 1.712308 19 8 0 -3.078200 0.000001 -0.197266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447385 1.450513 0.000000 4 C 2.842131 2.488471 1.447619 0.000000 5 C 2.433471 2.824293 2.488471 1.450513 0.000000 6 C 1.442381 2.433471 2.842132 2.447385 1.359439 7 H 1.089460 2.140206 3.447062 3.930793 3.397556 8 H 2.139122 1.089582 2.180190 3.463516 3.913779 9 H 3.433999 3.913779 3.463516 2.180190 1.089582 10 H 2.177823 3.397556 3.930794 3.447062 2.140206 11 C 4.218327 3.746395 2.443518 1.389225 2.480290 12 C 3.710536 2.480290 1.389225 2.443518 3.746395 13 H 4.849074 4.605080 3.422444 2.152287 2.718860 14 H 4.940226 4.247140 2.820229 2.183347 3.438168 15 H 4.056890 2.718860 2.152287 3.422444 4.605080 16 H 4.607676 3.438168 2.183347 2.820229 4.247140 17 S 4.704966 3.883293 2.746439 2.746439 3.883292 18 O 4.524839 3.949743 3.241151 3.241151 3.949743 19 O 6.051119 5.120630 3.879363 3.879364 5.120630 6 7 8 9 10 6 C 0.000000 7 H 2.177823 0.000000 8 H 3.433999 2.494491 0.000000 9 H 2.139122 4.307803 5.003191 0.000000 10 H 1.089460 2.465362 4.307803 2.494492 0.000000 11 C 3.710535 5.306147 4.611244 2.701450 4.612317 12 C 4.218328 4.612317 2.701451 4.611244 5.306147 13 H 4.056890 5.911436 5.542412 2.499210 4.783948 14 H 4.607676 6.023109 4.960112 3.686331 5.554347 15 H 4.849075 4.783949 2.499211 5.542412 5.911436 16 H 4.940226 5.554347 3.686332 4.960112 6.023109 17 S 4.704966 5.672575 4.384228 4.384227 5.672575 18 O 4.524839 5.358317 4.444378 4.444378 5.358318 19 O 6.051120 7.028475 5.506185 5.506186 7.028475 11 12 13 14 15 11 C 0.000000 12 C 2.791366 0.000000 13 H 1.084353 3.850886 0.000000 14 H 1.086941 2.706688 1.796190 0.000000 15 H 3.850886 1.084353 4.891334 3.740820 0.000000 16 H 2.706688 1.086941 3.740820 2.201330 1.796190 17 S 2.310082 2.310082 2.915173 2.489463 2.915174 18 O 3.172318 3.172318 3.555048 3.697408 3.555048 19 O 3.064041 3.064040 3.535300 2.767420 3.535298 16 17 18 19 16 H 0.000000 17 S 2.489463 0.000000 18 O 3.697407 1.428323 0.000000 19 O 2.767419 1.429138 2.555218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360052 0.7046813 0.6575015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2770062358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263638671163E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484359 -0.001129294 -0.000036325 2 6 -0.001056901 -0.000385359 -0.001119582 3 6 0.002107805 -0.001975835 0.001447470 4 6 0.002107766 0.001975793 0.001447440 5 6 -0.001056907 0.000385370 -0.001119605 6 6 0.000484351 0.001129330 -0.000036313 7 1 -0.000035982 0.000017575 -0.000004049 8 1 -0.000045928 -0.000042680 -0.000039187 9 1 -0.000045926 0.000042682 -0.000039186 10 1 -0.000035983 -0.000017574 -0.000004048 11 6 -0.007996848 0.004961683 0.006700675 12 6 -0.007996799 -0.004961727 0.006700695 13 1 -0.000536509 0.000453505 0.000725897 14 1 0.000713432 -0.000392529 -0.000447634 15 1 -0.000536507 -0.000453503 0.000725900 16 1 0.000713438 0.000392525 -0.000447636 17 16 0.011912677 0.000000127 -0.012763992 18 8 -0.000749020 -0.000000042 -0.002867239 19 8 0.001569483 -0.000000048 0.001176719 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763992 RMS 0.003290393 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 = 0.025489806 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 2.898147 0.719312 0.425758 2 6 0 1.840866 1.411414 -0.083869 3 6 0 0.708098 0.720449 -0.658743 4 6 0 0.708098 -0.720449 -0.658742 5 6 0 1.840866 -1.411414 -0.083868 6 6 0 2.898147 -0.719312 0.425759 7 1 0 3.761262 1.233147 0.847432 8 1 0 1.824590 2.500686 -0.082003 9 1 0 1.824590 -2.500686 -0.082002 10 1 0 3.761262 -1.233146 0.847432 11 6 0 -0.480589 -1.386920 -0.974158 12 6 0 -0.480589 1.386919 -0.974159 13 1 0 -0.595013 -2.436634 -0.726796 14 1 0 -1.102868 -1.107447 -1.820753 15 1 0 -0.595014 2.436634 -0.726797 16 1 0 -1.102868 1.107445 -1.820753 17 16 0 -1.743283 -0.000001 0.324601 18 8 0 -1.381317 0.000001 1.708627 19 8 0 -3.076159 0.000001 -0.195757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362559 0.000000 3 C 2.443862 1.446056 0.000000 4 C 2.836436 2.481629 1.440898 0.000000 5 C 2.432603 2.822828 2.481630 1.446056 0.000000 6 C 1.438625 2.432603 2.836436 2.443861 1.362559 7 H 1.089404 2.141733 3.442852 3.925163 3.398373 8 H 2.140943 1.089395 2.179089 3.457585 3.912135 9 H 3.432016 3.912135 3.457585 2.179089 1.089395 10 H 2.175976 3.398373 3.925163 3.442852 2.141733 11 C 4.220407 3.743320 2.439973 1.398802 2.486438 12 C 3.717705 2.486438 1.398802 2.439973 3.743320 13 H 4.846705 4.599385 3.416124 2.155927 2.719916 14 H 4.938824 4.245821 2.823308 2.186237 3.431433 15 H 4.059526 2.719916 2.155927 3.416124 4.599385 16 H 4.604952 3.431434 2.186237 2.823308 4.245821 17 S 4.697927 3.873637 2.737751 2.737751 3.873637 18 O 4.525149 3.948113 3.238694 3.238694 3.948113 19 O 6.049465 5.116810 3.879949 3.879949 5.116811 6 7 8 9 10 6 C 0.000000 7 H 2.175976 0.000000 8 H 3.432016 2.494234 0.000000 9 H 2.140943 4.307674 5.001372 0.000000 10 H 1.089404 2.466293 4.307674 2.494234 0.000000 11 C 3.717704 5.308129 4.606872 2.711138 4.618998 12 C 4.220408 4.618998 2.711138 4.606872 5.308130 13 H 4.059525 5.909536 5.536007 2.504863 4.785782 14 H 4.604952 6.021407 4.961036 3.678910 5.549304 15 H 4.846705 4.785782 2.504864 5.536007 5.909536 16 H 4.938824 5.549304 3.678911 4.961036 6.021407 17 S 4.697927 5.665158 4.375897 4.375896 5.665158 18 O 4.525149 5.358024 4.442704 4.442705 5.358024 19 O 6.049465 7.025611 5.503064 5.503064 7.025612 11 12 13 14 15 11 C 0.000000 12 C 2.773838 0.000000 13 H 1.084519 3.833255 0.000000 14 H 1.087225 2.706623 1.794826 0.000000 15 H 3.833255 1.084519 4.873268 3.743683 0.000000 16 H 2.706624 1.087225 3.743683 2.214892 1.794825 17 S 2.281385 2.281385 2.891564 2.497821 2.891565 18 O 3.151539 3.151538 3.533660 3.709514 3.533659 19 O 3.044083 3.044082 3.517852 2.785844 3.517850 16 17 18 19 16 H 0.000000 17 S 2.497822 0.000000 18 O 3.709514 1.430576 0.000000 19 O 2.785843 1.430850 2.549347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511263 0.7063149 0.6588666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413662532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610405585121E-03 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=1.58D-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 0.000842773 -0.001954713 -0.000063516 2 6 -0.001728374 -0.000671264 -0.001964017 3 6 0.003433920 -0.003028545 0.002538304 4 6 0.003433893 0.003028510 0.002538284 5 6 -0.001728375 0.000671272 -0.001964029 6 6 0.000842759 0.001954738 -0.000063515 7 1 -0.000066517 0.000036105 0.000006923 8 1 -0.000077712 -0.000073185 -0.000057480 9 1 -0.000077709 0.000073185 -0.000057480 10 1 -0.000066519 -0.000036103 0.000006925 11 6 -0.013393201 0.008526436 0.011342524 12 6 -0.013393162 -0.008526469 0.011342535 13 1 -0.000859480 0.000735509 0.001165346 14 1 0.001153653 -0.000664503 -0.000858405 15 1 -0.000859478 -0.000735513 0.001165348 16 1 0.001153659 0.000664501 -0.000858408 17 16 0.019849549 0.000000136 -0.021293231 18 8 -0.001179258 -0.000000047 -0.004803895 19 8 0.002719579 -0.000000054 0.001877788 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293231 RMS 0.005514045 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010990924 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 2.899014 0.717272 0.425679 2 6 0 1.839120 1.410717 -0.085923 3 6 0 0.711633 0.717342 -0.656049 4 6 0 0.711633 -0.717342 -0.656049 5 6 0 1.839121 -1.410717 -0.085922 6 6 0 2.899014 -0.717272 0.425679 7 1 0 3.760423 1.233644 0.847586 8 1 0 1.823686 2.499811 -0.082650 9 1 0 1.823686 -2.499811 -0.082649 10 1 0 3.760424 -1.233643 0.847587 11 6 0 -0.494348 -1.378117 -0.962297 12 6 0 -0.494349 1.378116 -0.962297 13 1 0 -0.605345 -2.427889 -0.712688 14 1 0 -1.090058 -1.115171 -1.833476 15 1 0 -0.605346 2.427888 -0.712689 16 1 0 -1.090059 1.115170 -1.833477 17 16 0 -1.735628 -0.000001 0.316380 18 8 0 -1.382189 0.000001 1.704902 19 8 0 -3.074022 0.000001 -0.194348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366008 0.000000 3 C 2.440240 1.441194 0.000000 4 C 2.830704 2.474855 1.434685 0.000000 5 C 2.431758 2.821434 2.474855 1.441194 0.000000 6 C 1.434543 2.431758 2.830705 2.440240 1.366008 7 H 1.089345 2.143408 3.438402 3.919488 3.399336 8 H 2.142936 1.089208 2.177762 3.451887 3.910560 9 H 3.429920 3.910560 3.451888 2.177762 1.089208 10 H 2.173960 3.399336 3.919488 3.438402 2.143408 11 C 4.222800 3.740415 2.437032 1.408830 2.492824 12 C 3.725332 2.492824 1.408830 2.437032 3.740415 13 H 4.844424 4.593815 3.410296 2.159539 2.720824 14 H 4.937036 4.244307 2.826752 2.188766 3.423650 15 H 4.062342 2.720825 2.159539 3.410296 4.593816 16 H 4.601609 3.423650 2.188766 2.826753 4.244307 17 S 4.691091 3.864039 2.729338 2.729337 3.864039 18 O 4.525438 3.946392 3.236164 3.236165 3.946392 19 O 6.047815 5.112812 3.880584 3.880584 5.112812 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.429920 2.493886 0.000000 9 H 2.142936 4.307548 4.999623 0.000000 10 H 1.089345 2.467287 4.307548 2.493887 0.000000 11 C 3.725332 5.310372 4.602759 2.721262 4.625974 12 C 4.222800 4.625974 2.721262 4.602759 5.310372 13 H 4.062342 5.907725 5.529861 2.510442 4.787548 14 H 4.601609 6.019319 4.962197 3.670495 5.543402 15 H 4.844425 4.787548 2.510442 5.529862 5.907725 16 H 4.937036 5.543402 3.670496 4.962197 6.019319 17 S 4.691090 5.657794 4.367723 4.367722 5.657794 18 O 4.525438 5.357549 4.440949 4.440950 5.357549 19 O 6.047815 7.022616 5.499916 5.499917 7.022617 11 12 13 14 15 11 C 0.000000 12 C 2.756232 0.000000 13 H 1.084733 3.815795 0.000000 14 H 1.087642 2.707453 1.792858 0.000000 15 H 3.815795 1.084733 4.855777 3.747583 0.000000 16 H 2.707453 1.087642 3.747583 2.230340 1.792858 17 S 2.252774 2.252775 2.869000 2.506441 2.869000 18 O 3.130721 3.130721 3.513243 3.721434 3.513242 19 O 3.023850 3.023849 3.501098 2.804721 3.501096 16 17 18 19 16 H 0.000000 17 S 2.506441 0.000000 18 O 3.721433 1.432799 0.000000 19 O 2.804720 1.432530 2.543511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662468 0.7079197 0.6602023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031210137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246394206476E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-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=6.20D-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=1.33D-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 0.001249893 -0.002830996 -0.000104885 2 6 -0.002408657 -0.000908367 -0.002886021 3 6 0.004654596 -0.003723444 0.003772301 4 6 0.004654569 0.003723408 0.003772288 5 6 -0.002408657 0.000908366 -0.002886039 6 6 0.001249873 0.002831023 -0.000104884 7 1 -0.000101008 0.000058311 0.000024723 8 1 -0.000104440 -0.000098889 -0.000068599 9 1 -0.000104438 0.000098891 -0.000068599 10 1 -0.000101008 -0.000058311 0.000024725 11 6 -0.018854537 0.012193646 0.016054010 12 6 -0.018854498 -0.012193676 0.016054014 13 1 -0.001175319 0.001011988 0.001578679 14 1 0.001601101 -0.000976746 -0.001203278 15 1 -0.001175320 -0.001011989 0.001578688 16 1 0.001601104 0.000976739 -0.001203286 17 16 0.027736755 0.000000170 -0.029879933 18 8 -0.001501862 -0.000000060 -0.006936206 19 8 0.004041855 -0.000000067 0.002482300 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879933 RMS 0.007754154 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490116 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 2.899944 0.715175 0.425587 2 6 0 1.837363 1.410074 -0.088074 3 6 0 0.715013 0.714707 -0.653194 4 6 0 0.715013 -0.714708 -0.653194 5 6 0 1.837363 -1.410074 -0.088073 6 6 0 2.899944 -0.715174 0.425587 7 1 0 3.759524 1.234185 0.847846 8 1 0 1.822844 2.498998 -0.083199 9 1 0 1.822844 -2.498998 -0.083197 10 1 0 3.759524 -1.234184 0.847847 11 6 0 -0.508143 -1.369174 -0.950398 12 6 0 -0.508144 1.369174 -0.950399 13 1 0 -0.615533 -2.419208 -0.699010 14 1 0 -1.077020 -1.123483 -1.845021 15 1 0 -0.615533 2.419208 -0.699011 16 1 0 -1.077020 1.123482 -1.845021 17 16 0 -1.728013 -0.000001 0.308156 18 8 0 -1.382966 0.000001 1.701017 19 8 0 -3.071736 0.000001 -0.193030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369602 0.000000 3 C 2.436738 1.436164 0.000000 4 C 2.825288 2.468547 1.429415 0.000000 5 C 2.430968 2.820147 2.468548 1.436164 0.000000 6 C 1.430349 2.430968 2.825289 2.436738 1.369602 7 H 1.089290 2.145131 3.433952 3.914122 3.400404 8 H 2.145002 1.089032 2.176207 3.446751 3.909102 9 H 3.427815 3.909102 3.446751 2.176207 1.089032 10 H 2.171908 3.400405 3.914122 3.433952 2.145131 11 C 4.225270 3.737543 2.434544 1.418721 2.499336 12 C 3.733110 2.499336 1.418721 2.434544 3.737543 13 H 4.842277 4.588392 3.404978 2.162816 2.721818 14 H 4.934831 4.242570 2.830331 2.190646 3.415059 15 H 4.065345 2.721819 2.162816 3.404978 4.588392 16 H 4.597675 3.415059 2.190646 2.830331 4.242570 17 S 4.684363 3.854506 2.720915 2.720915 3.854506 18 O 4.525650 3.944574 3.233362 3.233362 3.944575 19 O 6.046083 5.108676 3.880982 3.880982 5.108676 6 7 8 9 10 6 C 0.000000 7 H 2.171907 0.000000 8 H 3.427815 2.493457 0.000000 9 H 2.145002 4.307462 4.997997 0.000000 10 H 1.089290 2.468369 4.307462 2.493457 0.000000 11 C 3.733110 5.312640 4.598728 2.731674 4.633022 12 C 4.225270 4.633022 2.731674 4.598728 5.312641 13 H 4.065345 5.906028 5.523917 2.516202 4.789381 14 H 4.597675 6.016833 4.963426 3.661321 5.536781 15 H 4.842278 4.789381 2.516202 5.523917 5.906028 16 H 4.934831 5.536781 3.661321 4.963426 6.016834 17 S 4.684363 5.650446 4.359672 4.359671 5.650446 18 O 4.525650 5.356894 4.439102 4.439102 5.356894 19 O 6.046083 7.019454 5.496723 5.496723 7.019455 11 12 13 14 15 11 C 0.000000 12 C 2.738348 0.000000 13 H 1.085034 3.798232 0.000000 14 H 1.088271 2.708746 1.790312 0.000000 15 H 3.798232 1.085034 4.838416 3.751928 0.000000 16 H 2.708746 1.088271 3.751928 2.246964 1.790312 17 S 2.224113 2.224114 2.846851 2.514394 2.846852 18 O 3.109656 3.109655 3.493087 3.732318 3.493086 19 O 3.003374 3.003373 3.484468 2.823151 3.484467 16 17 18 19 16 H 0.000000 17 S 2.514394 0.000000 18 O 3.732318 1.434963 0.000000 19 O 2.823150 1.434146 2.537589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815234 0.7095381 0.6615250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690763290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651299536025E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-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=3.61D-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=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613570 -0.003529866 -0.000191099 2 6 -0.002924341 -0.001034045 -0.003702957 3 6 0.005338042 -0.003810200 0.004953814 4 6 0.005338017 0.003810177 0.004953803 5 6 -0.002924341 0.001034052 -0.003702964 6 6 0.001613562 0.003529883 -0.000191100 7 1 -0.000132617 0.000081128 0.000043217 8 1 -0.000119187 -0.000112748 -0.000074220 9 1 -0.000119185 0.000112744 -0.000074220 10 1 -0.000132622 -0.000081124 0.000043216 11 6 -0.023428904 0.015507048 0.020254769 12 6 -0.023428869 -0.015507079 0.020254777 13 1 -0.001470607 0.001259644 0.001947061 14 1 0.001951190 -0.001255518 -0.001364924 15 1 -0.001470606 -0.001259650 0.001947060 16 1 0.001951199 0.001255521 -0.001364926 17 16 0.034577746 0.000000161 -0.037524447 18 8 -0.001650966 -0.000000059 -0.009112728 19 8 0.005418918 -0.000000067 0.002905868 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524447 RMS 0.009704600 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 = 0.005919536 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 2.900900 0.713111 0.425449 2 6 0 1.835666 1.409503 -0.090269 3 6 0 0.718031 0.712632 -0.650202 4 6 0 0.718031 -0.712632 -0.650201 5 6 0 1.835666 -1.409503 -0.090268 6 6 0 2.900900 -0.713111 0.425450 7 1 0 3.758587 1.234775 0.848171 8 1 0 1.822085 2.498272 -0.083686 9 1 0 1.822085 -2.498272 -0.083685 10 1 0 3.758587 -1.234774 0.848172 11 6 0 -0.521834 -1.360043 -0.938371 12 6 0 -0.521834 1.360043 -0.938372 13 1 0 -0.625875 -2.410446 -0.685352 14 1 0 -1.064205 -1.132079 -1.854921 15 1 0 -0.625876 2.410445 -0.685353 16 1 0 -1.064205 1.132078 -1.854922 17 16 0 -1.720395 -0.000001 0.299855 18 8 0 -1.383638 0.000001 1.696885 19 8 0 -3.069264 0.000001 -0.191795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373189 0.000000 3 C 2.433504 1.431176 0.000000 4 C 2.820404 2.462944 1.425263 0.000000 5 C 2.430263 2.819007 2.462944 1.431176 0.000000 6 C 1.426221 2.430263 2.820405 2.433504 1.373189 7 H 1.089245 2.146817 3.429684 3.909283 3.401543 8 H 2.147058 1.088873 2.174486 3.442351 3.907804 9 H 3.425790 3.907804 3.442351 2.174486 1.088873 10 H 2.169926 3.401543 3.909283 3.429684 2.146817 11 C 4.227657 3.734632 2.432342 1.428093 2.505900 12 C 3.740807 2.505900 1.428093 2.432342 3.734632 13 H 4.840313 4.583156 3.400137 2.165616 2.723086 14 H 4.932227 4.240624 2.833843 2.191723 3.405909 15 H 4.068534 2.723087 2.165616 3.400137 4.583157 16 H 4.593221 3.405910 2.191723 2.833844 4.240624 17 S 4.677677 3.845058 2.712263 2.712263 3.845057 18 O 4.525742 3.942656 3.230120 3.230120 3.942656 19 O 6.044202 5.104444 3.880926 3.880926 5.104445 6 7 8 9 10 6 C 0.000000 7 H 2.169926 0.000000 8 H 3.425790 2.492955 0.000000 9 H 2.147058 4.307439 4.996544 0.000000 10 H 1.089245 2.469548 4.307439 2.492955 0.000000 11 C 3.740807 5.314773 4.594675 2.742264 4.639982 12 C 4.227657 4.639982 2.742264 4.594675 5.314774 13 H 4.068534 5.904476 5.518154 2.522345 4.791389 14 H 4.593221 6.013985 4.964614 3.651634 5.529609 15 H 4.840313 4.791389 2.522346 5.518154 5.904476 16 H 4.932228 5.529609 3.651634 4.964614 6.013986 17 S 4.677677 5.643098 4.351739 4.351738 5.643098 18 O 4.525742 5.356067 4.437167 4.437168 5.356068 19 O 6.044202 7.016106 5.493482 5.493483 7.016107 11 12 13 14 15 11 C 0.000000 12 C 2.720086 0.000000 13 H 1.085444 3.780400 0.000000 14 H 1.089127 2.710147 1.787246 0.000000 15 H 3.780400 1.085444 4.820891 3.756261 0.000000 16 H 2.710147 1.089127 3.756261 2.264156 1.787246 17 S 2.195329 2.195329 2.824687 2.520962 2.824687 18 O 3.088204 3.088204 3.472681 3.741520 3.472680 19 O 2.982699 2.982698 3.467564 2.840397 3.467563 16 17 18 19 16 H 0.000000 17 S 2.520962 0.000000 18 O 3.741520 1.437045 0.000000 19 O 2.840396 1.435677 2.531491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970751 0.7112008 0.6628464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441454025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113508034131E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.17D-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 0.001875345 -0.003932399 -0.000336922 2 6 -0.003193713 -0.001030081 -0.004306147 3 6 0.005337222 -0.003364256 0.005967007 4 6 0.005337198 0.003364232 0.005967001 5 6 -0.003193715 0.001030083 -0.004306156 6 6 0.001875334 0.003932416 -0.000336923 7 1 -0.000156601 0.000101699 0.000057230 8 1 -0.000120066 -0.000113037 -0.000077605 9 1 -0.000120064 0.000113037 -0.000077605 10 1 -0.000156602 -0.000101698 0.000057231 11 6 -0.026660492 0.018194853 0.023647544 12 6 -0.026660457 -0.018194883 0.023647552 13 1 -0.001733181 0.001465410 0.002262645 14 1 0.002147034 -0.001457014 -0.001319577 15 1 -0.001733180 -0.001465413 0.002262647 16 1 0.002147041 0.001457015 -0.001319582 17 16 0.039881459 0.000000170 -0.043710630 18 8 -0.001614116 -0.000000063 -0.011201956 19 8 0.006741552 -0.000000072 0.003124246 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710630 RMS 0.011217762 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 = 0.004699531 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 2.901855 0.711143 0.425242 2 6 0 1.834075 1.409023 -0.092469 3 6 0 0.720572 0.711099 -0.647080 4 6 0 0.720572 -0.711099 -0.647080 5 6 0 1.834075 -1.409023 -0.092469 6 6 0 2.901855 -0.711143 0.425242 7 1 0 3.757635 1.235408 0.848523 8 1 0 1.821431 2.497652 -0.084144 9 1 0 1.821431 -2.497652 -0.084142 10 1 0 3.757635 -1.235407 0.848523 11 6 0 -0.535324 -1.350728 -0.926171 12 6 0 -0.535325 1.350728 -0.926172 13 1 0 -0.636536 -2.401534 -0.671460 14 1 0 -1.051985 -1.140733 -1.862900 15 1 0 -0.636537 2.401533 -0.671461 16 1 0 -1.051986 1.140732 -1.862901 17 16 0 -1.712754 -0.000001 0.291439 18 8 0 -1.384196 0.000001 1.692452 19 8 0 -3.066590 0.000001 -0.190647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376668 0.000000 3 C 2.430611 1.426387 0.000000 4 C 2.816139 2.458129 1.422198 0.000000 5 C 2.429668 2.818047 2.458129 1.426387 0.000000 6 C 1.422286 2.429668 2.816140 2.430611 1.376668 7 H 1.089210 2.148416 3.425708 3.905056 3.402729 8 H 2.149047 1.088734 2.172686 3.438731 3.906705 9 H 3.423909 3.906705 3.438731 2.172686 1.088734 10 H 2.168084 3.402729 3.905057 3.425708 2.148416 11 C 4.229874 3.731667 2.430288 1.436765 2.512471 12 C 3.748278 2.512471 1.436765 2.430288 3.731667 13 H 4.838566 4.578154 3.395706 2.167927 2.724743 14 H 4.929289 4.238517 2.837157 2.191977 3.396432 15 H 4.071902 2.724744 2.167927 3.395706 4.578154 16 H 4.588355 3.396432 2.191977 2.837157 4.238517 17 S 4.671001 3.835717 2.703249 2.703249 3.835717 18 O 4.525680 3.940629 3.226316 3.226317 3.940629 19 O 6.042133 5.100146 3.880282 3.880282 5.100147 6 7 8 9 10 6 C 0.000000 7 H 2.168084 0.000000 8 H 3.423910 2.492391 0.000000 9 H 2.149047 4.307492 4.995305 0.000000 10 H 1.089210 2.470815 4.307492 2.492391 0.000000 11 C 3.748278 5.316685 4.590571 2.752952 4.646756 12 C 4.229874 4.646756 2.752952 4.590571 5.316685 13 H 4.071902 5.903086 5.512583 2.528989 4.793635 14 H 4.588354 6.010849 4.965717 3.641666 5.522067 15 H 4.838566 4.793635 2.528989 5.512583 5.903087 16 H 4.929290 5.522067 3.641666 4.965717 6.010849 17 S 4.671000 5.635755 4.343938 4.343938 5.635755 18 O 4.525680 5.355079 4.435155 4.435155 5.355079 19 O 6.042133 7.012570 5.490205 5.490206 7.012571 11 12 13 14 15 11 C 0.000000 12 C 2.701456 0.000000 13 H 1.085962 3.762258 0.000000 14 H 1.090182 2.711416 1.783745 0.000000 15 H 3.762258 1.085962 4.803066 3.760289 0.000000 16 H 2.711416 1.090182 3.760289 2.281466 1.783745 17 S 2.166421 2.166422 2.802281 2.525681 2.802282 18 O 3.066307 3.066307 3.451730 3.748622 3.451729 19 O 2.961886 2.961885 3.450175 2.855930 3.450173 16 17 18 19 16 H 0.000000 17 S 2.525681 0.000000 18 O 3.748622 1.439023 0.000000 19 O 2.855929 1.437107 2.525175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129703 0.7129253 0.6641722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311349179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167587817961E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.002022340 -0.004040528 -0.000539480 2 6 -0.003234515 -0.000913289 -0.004675577 3 6 0.004760298 -0.002625877 0.006790244 4 6 0.004760274 0.002625854 0.006790242 5 6 -0.003234513 0.000913287 -0.004675587 6 6 0.002022325 0.004040545 -0.000539483 7 1 -0.000171436 0.000118007 0.000063797 8 1 -0.000109148 -0.000101949 -0.000081723 9 1 -0.000109146 0.000101950 -0.000081723 10 1 -0.000171437 -0.000118006 0.000063799 11 6 -0.028552368 0.020153829 0.026177880 12 6 -0.028552334 -0.020153859 0.026177886 13 1 -0.001953181 0.001622450 0.002524142 14 1 0.002184240 -0.001573362 -0.001109968 15 1 -0.001953181 -0.001622452 0.002524146 16 1 0.002184246 0.001573361 -0.001109974 17 16 0.043584256 0.000000178 -0.048331957 18 8 -0.001409293 -0.000000066 -0.013113120 19 8 0.007932575 -0.000000074 0.003146456 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331957 RMS 0.012281439 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 = 0.003792296 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 2.902792 0.709310 0.424944 2 6 0 1.832608 1.408647 -0.094650 3 6 0 0.722584 0.710041 -0.643823 4 6 0 0.722584 -0.710041 -0.643823 5 6 0 1.832609 -1.408646 -0.094649 6 6 0 2.902792 -0.709310 0.424944 7 1 0 3.756687 1.236076 0.848865 8 1 0 1.820898 2.497152 -0.084603 9 1 0 1.820898 -2.497152 -0.084602 10 1 0 3.756687 -1.236075 0.848866 11 6 0 -0.548550 -1.341271 -0.913782 12 6 0 -0.548550 1.341270 -0.913782 13 1 0 -0.647584 -2.392460 -0.657175 14 1 0 -1.040652 -1.149298 -1.868836 15 1 0 -0.647585 2.392460 -0.657176 16 1 0 -1.040652 1.149297 -1.868836 17 16 0 -1.705093 0.000000 0.282894 18 8 0 -1.384623 0.000001 1.687684 19 8 0 -3.063706 0.000001 -0.189594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379979 0.000000 3 C 2.428080 1.421899 0.000000 4 C 2.812495 2.454095 1.420083 0.000000 5 C 2.429199 2.817293 2.454096 1.421899 0.000000 6 C 1.418620 2.429199 2.812495 2.428080 1.379979 7 H 1.089187 2.149902 3.422077 3.901445 3.403947 8 H 2.150933 1.088615 2.170895 3.435857 3.905829 9 H 3.422212 3.905829 3.435857 2.170895 1.088615 10 H 2.166419 3.403947 3.901445 3.422077 2.149902 11 C 4.231883 3.728665 2.428279 1.444683 2.519015 12 C 3.755440 2.519015 1.444683 2.428279 3.728665 13 H 4.837058 4.573424 3.391615 2.169809 2.726845 14 H 4.926114 4.236324 2.840211 2.191484 3.386831 15 H 4.075433 2.726845 2.169809 3.391615 4.573424 16 H 4.583205 3.386831 2.191484 2.840211 4.236324 17 S 4.664322 3.826507 2.693803 2.693803 3.826507 18 O 4.525435 3.938473 3.221863 3.221863 3.938474 19 O 6.039857 5.095801 3.878978 3.878978 5.095802 6 7 8 9 10 6 C 0.000000 7 H 2.166419 0.000000 8 H 3.422212 2.491778 0.000000 9 H 2.150933 4.307625 4.994304 0.000000 10 H 1.089187 2.472151 4.307625 2.491778 0.000000 11 C 3.755440 5.318337 4.586427 2.763672 4.653285 12 C 4.231883 4.653285 2.763673 4.586427 5.318337 13 H 4.075433 5.901867 5.507227 2.536179 4.796144 14 H 4.583205 6.007526 4.966744 3.631621 5.514335 15 H 4.837059 4.796144 2.536180 5.507227 5.901868 16 H 4.926114 5.514335 3.631621 4.966744 6.007526 17 S 4.664322 5.628432 4.336293 4.336292 5.628432 18 O 4.525435 5.353930 4.433072 4.433072 5.353930 19 O 6.039857 7.008854 5.486906 5.486907 7.008855 11 12 13 14 15 11 C 0.000000 12 C 2.682541 0.000000 13 H 1.086579 3.743848 0.000000 14 H 1.091396 2.712419 1.779909 0.000000 15 H 3.743848 1.086579 4.784920 3.763863 0.000000 16 H 2.712420 1.091396 3.763864 2.298595 1.779909 17 S 2.137435 2.137436 2.779554 2.528301 2.779554 18 O 3.043953 3.043953 3.430082 3.753403 3.430081 19 O 2.940997 2.940996 3.432222 2.869405 3.432220 16 17 18 19 16 H 0.000000 17 S 2.528301 0.000000 18 O 3.753403 1.440880 0.000000 19 O 2.869404 1.438428 2.518629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292407 0.7147209 0.6655043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313820848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225342686124E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.002066118 -0.003915213 -0.000787801 2 6 -0.003109465 -0.000716126 -0.004839257 3 6 0.003807640 -0.001820613 0.007448844 4 6 0.003807616 0.001820591 0.007448845 5 6 -0.003109465 0.000716121 -0.004839264 6 6 0.002066105 0.003915230 -0.000787803 7 1 -0.000177267 0.000129047 0.000061817 8 1 -0.000090186 -0.000083049 -0.000088607 9 1 -0.000090184 0.000083049 -0.000088608 10 1 -0.000177268 -0.000129047 0.000061818 11 6 -0.029308268 0.021372427 0.027903028 12 6 -0.029308240 -0.021372455 0.027903034 13 1 -0.002123388 0.001728443 0.002732975 14 1 0.002087834 -0.001617172 -0.000798792 15 1 -0.002123387 -0.001728445 0.002732979 16 1 0.002087841 0.001617171 -0.000798798 17 16 0.045813537 0.000000185 -0.051467391 18 8 -0.001062851 -0.000000068 -0.014787096 19 8 0.008943279 -0.000000077 0.002990078 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467391 RMS 0.012940274 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 = 0.003171064 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 2.903698 0.707632 0.424538 2 6 0 1.831272 1.408380 -0.096792 3 6 0 0.724053 0.709373 -0.640414 4 6 0 0.724053 -0.709373 -0.640413 5 6 0 1.831272 -1.408380 -0.096791 6 6 0 2.903699 -0.707632 0.424538 7 1 0 3.755761 1.236765 0.849163 8 1 0 1.820491 2.496778 -0.085094 9 1 0 1.820491 -2.496778 -0.085093 10 1 0 3.755761 -1.236764 0.849164 11 6 0 -0.561470 -1.331734 -0.901199 12 6 0 -0.561471 1.331734 -0.901200 13 1 0 -0.659027 -2.383251 -0.642395 14 1 0 -1.030415 -1.157692 -1.872721 15 1 0 -0.659027 2.383250 -0.642396 16 1 0 -1.030415 1.157690 -1.872722 17 16 0 -1.697421 0.000000 0.274221 18 8 0 -1.384902 0.000001 1.682561 19 8 0 -3.060614 0.000001 -0.188654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.425898 1.417769 0.000000 4 C 2.809427 2.450783 1.418746 0.000000 5 C 2.428866 2.816761 2.450783 1.417769 0.000000 6 C 1.415264 2.428866 2.809427 2.425898 1.383088 7 H 1.089173 2.151265 3.418806 3.898403 3.405185 8 H 2.152698 1.088514 2.169187 3.433651 3.905191 9 H 3.420718 3.905191 3.433651 2.169187 1.088514 10 H 2.164947 3.405185 3.898403 3.418806 2.151265 11 C 4.233673 3.725656 2.426252 1.451866 2.525503 12 C 3.762244 2.525503 1.451865 2.426252 3.725656 13 H 4.835795 4.568998 3.387807 2.171355 2.729403 14 H 4.922812 4.234135 2.843003 2.190372 3.377280 15 H 4.079100 2.729404 2.171355 3.387807 4.568998 16 H 4.577904 3.377281 2.190372 2.843004 4.234135 17 S 4.657643 3.817442 2.683897 2.683897 3.817442 18 O 4.524982 3.936166 3.216692 3.216693 3.936167 19 O 6.037365 5.091417 3.876984 3.876984 5.091417 6 7 8 9 10 6 C 0.000000 7 H 2.164947 0.000000 8 H 3.420718 2.491132 0.000000 9 H 2.152698 4.307836 4.993557 0.000000 10 H 1.089173 2.473530 4.307836 2.491133 0.000000 11 C 3.762244 5.319722 4.582278 2.774364 4.659536 12 C 4.233673 4.659536 2.774364 4.582278 5.319722 13 H 4.079100 5.900814 5.502116 2.543910 4.798909 14 H 4.577904 6.004128 4.967738 3.621661 5.506577 15 H 4.835795 4.798909 2.543911 5.502116 5.900815 16 H 4.922812 5.506577 3.621662 4.967738 6.004128 17 S 4.657643 5.621151 4.328824 4.328823 5.621151 18 O 4.524982 5.352621 4.430919 4.430919 5.352621 19 O 6.037365 7.004971 5.483595 5.483595 7.004972 11 12 13 14 15 11 C 0.000000 12 C 2.663468 0.000000 13 H 1.087283 3.725266 0.000000 14 H 1.092728 2.713116 1.775846 0.000000 15 H 3.725266 1.087283 4.766502 3.766948 0.000000 16 H 2.713116 1.092728 3.766948 2.315382 1.775846 17 S 2.108438 2.108439 2.756507 2.528736 2.756507 18 O 3.021155 3.021154 3.407668 3.755788 3.407667 19 O 2.920096 2.920095 3.413707 2.880632 3.413705 16 17 18 19 16 H 0.000000 17 S 2.528736 0.000000 18 O 3.755788 1.442599 0.000000 19 O 2.880631 1.439635 2.511864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458938 0.7165925 0.6668425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2452988492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285044078491E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.002025652 -0.003628716 -0.001069495 2 6 -0.002884673 -0.000473035 -0.004838767 3 6 0.002666196 -0.001091161 0.007977304 4 6 0.002666175 0.001091139 0.007977305 5 6 -0.002884674 0.000473030 -0.004838774 6 6 0.002025640 0.003628732 -0.001069499 7 1 -0.000175236 0.000134476 0.000051077 8 1 -0.000066995 -0.000059788 -0.000099403 9 1 -0.000066994 0.000059789 -0.000099403 10 1 -0.000175237 -0.000134475 0.000051078 11 6 -0.029159547 0.021878854 0.028907385 12 6 -0.029159521 -0.021878880 0.028907392 13 1 -0.002239418 0.001783728 0.002891659 14 1 0.001892968 -0.001608225 -0.000442666 15 1 -0.002239417 -0.001783730 0.002891664 16 1 0.001892974 0.001608224 -0.000442671 17 16 0.046738372 0.000000187 -0.053242561 18 8 -0.000600522 -0.000000069 -0.016183946 19 8 0.009744258 -0.000000079 0.002672321 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242561 RMS 0.013247592 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 = 0.002670661 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 = 2.19838 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.904564 0.706119 0.424007 2 6 0 1.830059 1.408228 -0.098888 3 6 0 0.724989 0.709008 -0.636826 4 6 0 0.724989 -0.709008 -0.636826 5 6 0 1.830059 -1.408227 -0.098887 6 6 0 2.904564 -0.706119 0.424007 7 1 0 3.754870 1.237463 0.849380 8 1 0 1.820209 2.496532 -0.085649 9 1 0 1.820210 -2.496532 -0.085648 10 1 0 3.754870 -1.237462 0.849381 11 6 0 -0.574058 -1.322196 -0.888427 12 6 0 -0.574058 1.322196 -0.888427 13 1 0 -0.670835 -2.373951 -0.627035 14 1 0 -1.021413 -1.165896 -1.874627 15 1 0 -0.670836 2.373950 -0.627037 16 1 0 -1.021413 1.165895 -1.874627 17 16 0 -1.689756 0.000000 0.265429 18 8 0 -1.385011 0.000001 1.677070 19 8 0 -3.057322 0.000001 -0.187851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385978 0.000000 3 C 2.424030 1.414024 0.000000 4 C 2.806866 2.448110 1.418017 0.000000 5 C 2.428670 2.816455 2.448111 1.414024 0.000000 6 C 1.412238 2.428670 2.806866 2.424030 1.385978 7 H 1.089169 2.152503 3.415882 3.895862 3.406433 8 H 2.154333 1.088430 2.167613 3.432024 3.904794 9 H 3.419436 3.904794 3.432025 2.167613 1.088430 10 H 2.163671 3.406433 3.895862 3.415882 2.152503 11 C 4.235252 3.722683 2.424174 1.458364 2.531907 12 C 3.768666 2.531907 1.458364 2.424174 3.722683 13 H 4.834770 4.564897 3.384237 2.172661 2.732404 14 H 4.919497 4.232051 2.845582 2.188794 3.367918 15 H 4.082871 2.732405 2.172661 3.384236 4.564897 16 H 4.572571 3.367918 2.188794 2.845582 4.232051 17 S 4.650971 3.808534 2.673528 2.673528 3.808534 18 O 4.524293 3.933676 3.210749 3.210749 3.933676 19 O 6.034654 5.086994 3.874293 3.874293 5.086994 6 7 8 9 10 6 C 0.000000 7 H 2.163671 0.000000 8 H 3.419437 2.490471 0.000000 9 H 2.154333 4.308121 4.993064 0.000000 10 H 1.089169 2.474925 4.308121 2.490471 0.000000 11 C 3.768666 5.320850 4.578171 2.784966 4.665488 12 C 4.235252 4.665488 2.784966 4.578171 5.320850 13 H 4.082871 5.899913 5.497272 2.552142 4.801904 14 H 4.572571 6.000769 4.968766 3.611905 5.498929 15 H 4.834770 4.801904 2.552142 5.497272 5.899914 16 H 4.919497 5.498929 3.611905 4.968766 6.000769 17 S 4.650971 5.613935 4.321549 4.321549 5.613935 18 O 4.524293 5.351146 4.428689 4.428689 5.351146 19 O 6.034655 7.000937 5.480276 5.480276 7.000937 11 12 13 14 15 11 C 0.000000 12 C 2.644392 0.000000 13 H 1.088062 3.706641 0.000000 14 H 1.094142 2.713543 1.771662 0.000000 15 H 3.706641 1.088062 4.747901 3.769602 0.000000 16 H 2.713543 1.094142 3.769602 2.331791 1.771662 17 S 2.079511 2.079512 2.733191 2.527021 2.733191 18 O 2.997937 2.997936 3.384464 3.755805 3.384463 19 O 2.899243 2.899242 3.394679 2.889542 3.394678 16 17 18 19 16 H 0.000000 17 S 2.527021 0.000000 18 O 3.755805 1.444161 0.000000 19 O 2.889541 1.440728 2.504906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629208 0.7185426 0.6681851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727341013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345237350992E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.001919487 -0.003243986 -0.001373407 2 6 -0.002612702 -0.000213727 -0.004712976 3 6 0.001475548 -0.000502640 0.008403349 4 6 0.001475528 0.000502619 0.008403350 5 6 -0.002612702 0.000213722 -0.004712981 6 6 0.001919475 0.003244000 -0.001373409 7 1 -0.000166683 0.000134459 0.000031771 8 1 -0.000042753 -0.000035009 -0.000114547 9 1 -0.000042752 0.000035009 -0.000114547 10 1 -0.000166684 -0.000134458 0.000031772 11 6 -0.028300281 0.021715143 0.029268395 12 6 -0.028300258 -0.021715166 0.029268401 13 1 -0.002299355 0.001790145 0.003003156 14 1 0.001634790 -0.001566426 -0.000084473 15 1 -0.002299354 -0.001790147 0.003003158 16 1 0.001634794 0.001566425 -0.000084477 17 16 0.046511492 0.000000183 -0.053776789 18 8 -0.000045572 -0.000000068 -0.017274489 19 8 0.010317982 -0.000000078 0.002208742 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776789 RMS 0.013248673 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 = 0.002284500 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 2.905382 0.704771 0.423331 2 6 0 1.828957 1.408187 -0.100931 3 6 0 0.725411 0.708871 -0.633025 4 6 0 0.725411 -0.708871 -0.633025 5 6 0 1.828957 -1.408187 -0.100930 6 6 0 2.905382 -0.704771 0.423331 7 1 0 3.754027 1.238157 0.849476 8 1 0 1.820048 2.496411 -0.086303 9 1 0 1.820049 -2.496411 -0.086301 10 1 0 3.754028 -1.238156 0.849477 11 6 0 -0.586295 -1.312745 -0.875465 12 6 0 -0.586296 1.312744 -0.875466 13 1 0 -0.682961 -2.364618 -0.611015 14 1 0 -1.013720 -1.173952 -1.874666 15 1 0 -0.682961 2.364617 -0.611016 16 1 0 -1.013721 1.173951 -1.874666 17 16 0 -1.682118 0.000000 0.256532 18 8 0 -1.384925 0.000001 1.671201 19 8 0 -3.053835 0.000001 -0.187213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388645 0.000000 3 C 2.422432 1.410666 0.000000 4 C 2.804736 2.445991 1.417742 0.000000 5 C 2.428607 2.816374 2.445991 1.410666 0.000000 6 C 1.409542 2.428607 2.804736 2.422432 1.388645 7 H 1.089174 2.153621 3.413278 3.893744 3.407683 8 H 2.155841 1.088359 2.166203 3.430885 3.904636 9 H 3.418368 3.904636 3.430885 2.166203 1.088359 10 H 2.162583 3.407683 3.893744 3.413278 2.153621 11 C 4.236632 3.719787 2.422041 1.464246 2.538200 12 C 3.774694 2.538200 1.464246 2.422041 3.719787 13 H 4.833966 4.561137 3.380877 2.173820 2.735813 14 H 4.916274 4.230176 2.848030 2.186905 3.358842 15 H 4.086706 2.735814 2.173820 3.380877 4.561137 16 H 4.567306 3.358842 2.186905 2.848030 4.230176 17 S 4.644317 3.799791 2.662707 2.662707 3.799791 18 O 4.523341 3.930964 3.203978 3.203978 3.930964 19 O 6.031727 5.082528 3.870911 3.870911 5.082528 6 7 8 9 10 6 C 0.000000 7 H 2.162583 0.000000 8 H 3.418368 2.489812 0.000000 9 H 2.155841 4.308474 4.992822 0.000000 10 H 1.089174 2.476312 4.308474 2.489812 0.000000 11 C 3.774694 5.321741 4.574160 2.795414 4.671123 12 C 4.236632 4.671123 2.795414 4.574160 5.321741 13 H 4.086706 5.899142 5.492721 2.560810 4.805082 14 H 4.567306 5.997553 4.969915 3.602415 5.491493 15 H 4.833966 4.805083 2.560811 5.492721 5.899143 16 H 4.916274 5.491493 3.602415 4.969915 5.997553 17 S 4.644317 5.606808 4.314484 4.314484 5.606807 18 O 4.523341 5.349495 4.426369 4.426369 5.349495 19 O 6.031728 6.996767 5.476951 5.476952 6.996767 11 12 13 14 15 11 C 0.000000 12 C 2.625489 0.000000 13 H 1.088905 3.688126 0.000000 14 H 1.095608 2.713807 1.767456 0.000000 15 H 3.688126 1.088905 4.729235 3.771960 0.000000 16 H 2.713807 1.095608 3.771960 2.347903 1.767456 17 S 2.050742 2.050743 2.709680 2.523276 2.709681 18 O 2.974327 2.974327 3.360459 3.753549 3.360458 19 O 2.878497 2.878496 3.375215 2.896158 3.375213 16 17 18 19 16 H 0.000000 17 S 2.523276 0.000000 18 O 3.753549 1.445549 0.000000 19 O 2.896157 1.441707 2.497792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803017 0.7205731 0.6695294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9131958359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404677935710E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.001764103 -0.002810156 -0.001689806 2 6 -0.002330561 0.000038824 -0.004493261 3 6 0.000329371 -0.000068655 0.008744390 4 6 0.000329353 0.000068634 0.008744391 5 6 -0.002330561 -0.000038829 -0.004493266 6 6 0.001764092 0.002810168 -0.001689808 7 1 -0.000152800 0.000129482 0.000004218 8 1 -0.000019761 -0.000010804 -0.000133919 9 1 -0.000019759 0.000010804 -0.000133919 10 1 -0.000152801 -0.000129481 0.000004218 11 6 -0.026876879 0.020926118 0.029047676 12 6 -0.026876858 -0.020926138 0.029047683 13 1 -0.002303105 0.001750298 0.003070384 14 1 0.001344456 -0.001509088 0.000246345 15 1 -0.002303103 -0.001750299 0.003070386 16 1 0.001344460 0.001509087 0.000246342 17 16 0.045255781 0.000000178 -0.053170425 18 8 0.000580735 -0.000000066 -0.018035456 19 8 0.010653837 -0.000000077 0.001613828 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170425 RMS 0.012978460 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= -0.0000955228 Current lowest Hessian eigenvalue = 0.0004005784 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 = 0.001994489 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 2.906146 0.703584 0.422487 2 6 0 1.827947 1.408256 -0.102922 3 6 0 0.725340 0.708899 -0.628965 4 6 0 0.725341 -0.708899 -0.628965 5 6 0 1.827947 -1.408256 -0.102921 6 6 0 2.906146 -0.703584 0.422487 7 1 0 3.753245 1.238833 0.849404 8 1 0 1.820000 2.496412 -0.087093 9 1 0 1.820000 -2.496412 -0.087092 10 1 0 3.753245 -1.238833 0.849405 11 6 0 -0.598166 -1.303482 -0.862316 12 6 0 -0.598167 1.303481 -0.862317 13 1 0 -0.695344 -2.355319 -0.594233 14 1 0 -1.007360 -1.181956 -1.872969 15 1 0 -0.695345 2.355319 -0.594234 16 1 0 -1.007361 1.181955 -1.872970 17 16 0 -1.674531 0.000000 0.247545 18 8 0 -1.384611 0.000001 1.664943 19 8 0 -3.050164 0.000001 -0.186779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391090 0.000000 3 C 2.421052 1.407680 0.000000 4 C 2.802958 2.444343 1.417799 0.000000 5 C 2.428670 2.816512 2.444343 1.407680 0.000000 6 C 1.407168 2.428670 2.802958 2.421052 1.391090 7 H 1.089186 2.154623 3.410955 3.891972 3.408926 8 H 2.157225 1.088300 2.164973 3.430150 3.904709 9 H 3.417508 3.904709 3.430150 2.164973 1.088300 10 H 2.161670 3.408926 3.891972 3.410955 2.154623 11 C 4.237834 3.717019 2.419876 1.469575 2.544344 12 C 3.780318 2.544344 1.469575 2.419876 3.717019 13 H 4.833357 4.557728 3.377719 2.174914 2.739583 14 H 4.913239 4.228621 2.850461 2.184853 3.350112 15 H 4.090561 2.739583 2.174914 3.377719 4.557728 16 H 4.562181 3.350112 2.184853 2.850462 4.228621 17 S 4.637698 3.791222 2.651451 2.651451 3.791222 18 O 4.522093 3.927984 3.196318 3.196318 3.927984 19 O 6.028587 5.078010 3.866846 3.866846 5.078010 6 7 8 9 10 6 C 0.000000 7 H 2.161670 0.000000 8 H 3.417508 2.489171 0.000000 9 H 2.157225 4.308889 4.992825 0.000000 10 H 1.089186 2.477666 4.308889 2.489171 0.000000 11 C 3.780318 5.322418 4.570306 2.805634 4.676425 12 C 4.237834 4.676425 2.805634 4.570306 5.322418 13 H 4.090561 5.898472 5.488483 2.569836 4.808387 14 H 4.562181 5.994573 4.971289 3.593205 5.484334 15 H 4.833357 4.808387 2.569836 5.488483 5.898472 16 H 4.913239 5.484334 3.593205 4.971289 5.994573 17 S 4.637698 5.599795 4.307645 4.307644 5.599794 18 O 4.522093 5.347652 4.423938 4.423939 5.347652 19 O 6.028587 6.992479 5.473619 5.473619 6.992479 11 12 13 14 15 11 C 0.000000 12 C 2.606963 0.000000 13 H 1.089805 3.669896 0.000000 14 H 1.097100 2.714085 1.763321 0.000000 15 H 3.669896 1.089805 4.710638 3.774232 0.000000 16 H 2.714085 1.097100 3.774232 2.363911 1.763321 17 S 2.022231 2.022231 2.686061 2.517681 2.686061 18 O 2.950356 2.950355 3.335640 3.749154 3.335639 19 O 2.857920 2.857919 3.355402 2.900570 3.355401 16 17 18 19 16 H 0.000000 17 S 2.517681 0.000000 18 O 3.749154 1.446744 0.000000 19 O 2.900569 1.442568 2.490570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980060 0.7226865 0.6708717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659550067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462274710964E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.001574094 -0.002363571 -0.002010049 2 6 -0.002062026 0.000268199 -0.004203179 3 6 -0.000713437 0.000224693 0.009008284 4 6 -0.000713453 -0.000224713 0.009008284 5 6 -0.002062026 -0.000268206 -0.004203182 6 6 0.001574085 0.002363583 -0.002010050 7 1 -0.000134534 0.000120183 -0.000031258 8 1 0.000000535 0.000011417 -0.000156949 9 1 0.000000537 -0.000011417 -0.000156949 10 1 -0.000134534 -0.000120183 -0.000031258 11 6 -0.024996306 0.019556357 0.028292406 12 6 -0.024996288 -0.019556373 0.028292414 13 1 -0.002251717 0.001667238 0.003095815 14 1 0.001047999 -0.001450154 0.000531059 15 1 -0.002251715 -0.001667239 0.003095816 16 1 0.001048003 0.001450153 0.000531056 17 16 0.043067733 0.000000172 -0.051507537 18 8 0.001258099 -0.000000064 -0.018446515 19 8 0.010744949 -0.000000075 0.000901790 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507537 RMS 0.012463978 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 = 0.001786373 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 2.906853 0.702549 0.421447 2 6 0 1.827010 1.408432 -0.104861 3 6 0 0.724793 0.709044 -0.624590 4 6 0 0.724793 -0.709044 -0.624589 5 6 0 1.827010 -1.408432 -0.104860 6 6 0 2.906853 -0.702548 0.421447 7 1 0 3.752538 1.239481 0.849103 8 1 0 1.820054 2.496532 -0.088064 9 1 0 1.820054 -2.496532 -0.088063 10 1 0 3.752539 -1.239481 0.849104 11 6 0 -0.609651 -1.294527 -0.848976 12 6 0 -0.609652 1.294527 -0.848977 13 1 0 -0.707916 -2.346133 -0.576560 14 1 0 -1.002312 -1.190066 -1.869667 15 1 0 -0.707917 2.346133 -0.576561 16 1 0 -1.002313 1.190065 -1.869668 17 16 0 -1.667026 0.000000 0.238485 18 8 0 -1.384031 0.000001 1.658279 19 8 0 -3.046315 0.000000 -0.186599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419838 1.405042 0.000000 4 C 2.801458 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405042 0.000000 6 C 1.405097 2.428847 2.801459 2.419838 1.393317 7 H 1.089206 2.155516 3.408867 3.890470 3.410154 8 H 2.158496 1.088252 2.163924 3.429748 3.905006 9 H 3.416847 3.905006 3.429748 2.163924 1.088252 10 H 2.160915 3.410154 3.890470 3.408867 2.155516 11 C 4.238878 3.714433 2.417724 1.474409 2.550294 12 C 3.785527 2.550294 1.474409 2.417724 3.714433 13 H 4.832912 4.554680 3.374770 2.176011 2.743654 14 H 4.910475 4.227505 2.853021 2.182772 3.341750 15 H 4.094380 2.743654 2.176011 3.374770 4.554680 16 H 4.557242 3.341750 2.182772 2.853021 4.227505 17 S 4.631136 3.782837 2.639781 2.639780 3.782837 18 O 4.520511 3.924682 3.187691 3.187691 3.924682 19 O 6.025239 5.073427 3.862103 3.862103 5.073427 6 7 8 9 10 6 C 0.000000 7 H 2.160915 0.000000 8 H 3.416847 2.488564 0.000000 9 H 2.158496 4.309358 4.993063 0.000000 10 H 1.089206 2.478962 4.309358 2.488564 0.000000 11 C 3.785527 5.322910 4.566682 2.815541 4.681368 12 C 4.238878 4.681368 2.815542 4.566682 5.322910 13 H 4.094380 5.897864 5.484585 2.579125 4.811741 14 H 4.557242 5.991912 4.973013 3.584232 5.477478 15 H 4.832912 4.811741 2.579125 5.484585 5.897864 16 H 4.910475 5.477478 3.584232 4.973013 5.991913 17 S 4.631136 5.592928 4.301051 4.301050 5.592928 18 O 4.520511 5.345599 4.421374 4.421374 5.345599 19 O 6.025239 6.988090 5.470277 5.470277 6.988090 11 12 13 14 15 11 C 0.000000 12 C 2.589054 0.000000 13 H 1.090753 3.652160 0.000000 14 H 1.098593 2.714625 1.759343 0.000000 15 H 3.652160 1.090753 4.692266 3.776704 0.000000 16 H 2.714625 1.098593 3.776704 2.380130 1.759343 17 S 1.994094 1.994095 2.662429 2.510459 2.662429 18 O 2.926055 2.926054 3.309982 3.742776 3.309981 19 O 2.837583 2.837582 3.335344 2.902917 3.335343 16 17 18 19 16 H 0.000000 17 S 2.510459 0.000000 18 O 3.742776 1.447723 0.000000 19 O 2.902916 1.443306 2.483297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159913 0.7248861 0.6722071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300468955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517052998867E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.001362935 -0.001930329 -0.002326111 2 6 -0.001820976 0.000463634 -0.003859674 3 6 -0.001617444 0.000402954 0.009194945 4 6 -0.001617458 -0.000402973 0.009194945 5 6 -0.001820976 -0.000463641 -0.003859677 6 6 0.001362927 0.001930339 -0.002326113 7 1 -0.000112411 0.000107359 -0.000074255 8 1 0.000017390 0.000030556 -0.000182674 9 1 0.000017391 -0.000030556 -0.000182674 10 1 -0.000112412 -0.000107358 -0.000074254 11 6 -0.022738500 0.017652097 0.027040356 12 6 -0.022738484 -0.017652108 0.027040363 13 1 -0.002146866 0.001544369 0.003081153 14 1 0.000766435 -0.001400113 0.000758824 15 1 -0.002146864 -0.001544369 0.003081154 16 1 0.000766438 0.001400112 0.000758822 17 16 0.040026685 0.000000161 -0.048864031 18 8 0.001965916 -0.000000061 -0.018488444 19 8 0.010586274 -0.000000071 0.000087346 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864031 RMS 0.011727965 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 = 0.001652260 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 2.907499 0.701656 0.420171 2 6 0 1.826122 1.408711 -0.106752 3 6 0 0.723778 0.709269 -0.619823 4 6 0 0.723778 -0.709270 -0.619823 5 6 0 1.826122 -1.408711 -0.106751 6 6 0 2.907499 -0.701655 0.420171 7 1 0 3.751927 1.240089 0.848493 8 1 0 1.820205 2.496766 -0.089269 9 1 0 1.820205 -2.496766 -0.089267 10 1 0 3.751927 -1.240088 0.848494 11 6 0 -0.620720 -1.286030 -0.835439 12 6 0 -0.620720 1.286029 -0.835440 13 1 0 -0.720594 -2.337153 -0.557822 14 1 0 -0.998518 -1.198509 -1.864879 15 1 0 -0.720594 2.337153 -0.557823 16 1 0 -0.998518 1.198508 -1.864879 17 16 0 -1.659643 0.000000 0.229368 18 8 0 -1.383133 0.000001 1.651193 19 8 0 -3.042299 0.000000 -0.186738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.418736 1.402720 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402720 0.000000 6 C 1.403311 2.429129 2.800167 2.418736 1.395332 7 H 1.089233 2.156305 3.406965 3.889169 3.411357 8 H 2.159666 1.088211 2.163050 3.429621 3.905520 9 H 3.416377 3.905520 3.429622 2.163050 1.088211 10 H 2.160298 3.411357 3.889169 3.406965 2.156305 11 C 4.239786 3.712095 2.415654 1.478789 2.555988 12 C 3.790301 2.555988 1.478789 2.415654 3.712095 13 H 4.832586 4.552002 3.372054 2.177168 2.747951 14 H 4.908060 4.226961 2.855886 2.180785 3.333735 15 H 4.098095 2.747951 2.177168 3.372054 4.552002 16 H 4.552504 3.333736 2.180785 2.855886 4.226961 17 S 4.624664 3.774653 2.627715 2.627715 3.774653 18 O 4.518546 3.920989 3.177994 3.177995 3.920989 19 O 6.021690 5.068766 3.856677 3.856677 5.068766 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416378 2.488008 0.000000 9 H 2.159666 4.309875 4.993532 0.000000 10 H 1.089233 2.480176 4.309875 2.488008 0.000000 11 C 3.790301 5.323246 4.563379 2.825025 4.685913 12 C 4.239786 4.685913 2.825025 4.563379 5.323246 13 H 4.098095 5.897273 5.481056 2.588567 4.815051 14 H 4.552504 5.989647 4.975244 3.575397 5.470910 15 H 4.832586 4.815052 2.588567 5.481056 5.897273 16 H 4.908060 5.470910 3.575397 4.975244 5.989648 17 S 4.624664 5.586253 4.294731 4.294730 5.586253 18 O 4.518546 5.343312 4.418644 4.418644 5.343312 19 O 6.021690 6.983625 5.466926 5.466926 6.983625 11 12 13 14 15 11 C 0.000000 12 C 2.572060 0.000000 13 H 1.091744 3.635175 0.000000 14 H 1.100063 2.715770 1.755605 0.000000 15 H 3.635175 1.091744 4.674306 3.779754 0.000000 16 H 2.715771 1.100063 3.779754 2.397017 1.755605 17 S 1.966481 1.966482 2.638895 2.501876 2.638895 18 O 2.901463 2.901462 3.283442 3.734583 3.283441 19 O 2.817575 2.817575 3.315163 2.903381 3.315161 16 17 18 19 16 H 0.000000 17 S 2.501876 0.000000 18 O 3.734583 1.448462 0.000000 19 O 2.903381 1.443911 2.476049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341973 0.7271768 0.6735284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041629446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568140523338E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 0.001143862 -0.001528532 -0.002629948 2 6 -0.001613784 0.000618335 -0.003474484 3 6 -0.002361833 0.000494040 0.009297521 4 6 -0.002361845 -0.000494057 0.009297521 5 6 -0.001613783 -0.000618341 -0.003474486 6 6 0.001143855 0.001528540 -0.002629950 7 1 -0.000086708 0.000091801 -0.000124406 8 1 0.000030570 0.000046029 -0.000209738 9 1 0.000030571 -0.000046029 -0.000209738 10 1 -0.000086709 -0.000091801 -0.000124405 11 6 -0.020168912 0.015266932 0.025326666 12 6 -0.020168898 -0.015266940 0.025326674 13 1 -0.001990638 0.001385651 0.003027088 14 1 0.000516307 -0.001366058 0.000924433 15 1 -0.001990635 -0.001385650 0.003027087 16 1 0.000516310 0.001366057 0.000924431 17 16 0.036206897 0.000000150 -0.045318586 18 8 0.002681641 -0.000000057 -0.018142431 19 8 0.010173733 -0.000000068 -0.000813248 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318586 RMS 0.010792967 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 = 0.001592467 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 2.908084 0.700893 0.418607 2 6 0 1.825258 1.409092 -0.108595 3 6 0 0.722290 0.709551 -0.614571 4 6 0 0.722290 -0.709551 -0.614571 5 6 0 1.825258 -1.409092 -0.108595 6 6 0 2.908084 -0.700892 0.418607 7 1 0 3.751441 1.240642 0.847465 8 1 0 1.820446 2.497113 -0.090770 9 1 0 1.820446 -2.497113 -0.090768 10 1 0 3.751442 -1.240642 0.847466 11 6 0 -0.631322 -1.278185 -0.821699 12 6 0 -0.631323 1.278184 -0.821699 13 1 0 -0.733265 -2.328498 -0.537792 14 1 0 -0.995884 -1.207603 -1.858702 15 1 0 -0.733265 2.328498 -0.537793 16 1 0 -0.995885 1.207602 -1.858703 17 16 0 -1.652439 0.000000 0.220219 18 8 0 -1.381848 0.000001 1.643661 19 8 0 -3.038128 0.000000 -0.187287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397140 0.000000 3 C 2.417691 1.400681 0.000000 4 C 2.799019 2.441557 1.419102 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401785 2.429504 2.799019 2.417691 1.397140 7 H 1.089266 2.156991 3.405197 3.888003 3.412524 8 H 2.160748 1.088178 2.162335 3.429725 3.906249 9 H 3.416089 3.906249 3.429725 2.162335 1.088178 10 H 2.159798 3.412525 3.888003 3.405197 2.156991 11 C 4.240578 3.710089 2.413765 1.482738 2.561336 12 C 3.794605 2.561336 1.482738 2.413765 3.710089 13 H 4.832321 4.549706 3.369611 2.178422 2.752373 14 H 4.906064 4.227152 2.859277 2.179000 3.326007 15 H 4.101612 2.752373 2.178422 3.369611 4.549706 16 H 4.547952 3.326007 2.179000 2.859277 4.227152 17 S 4.618331 3.766701 2.615278 2.615277 3.766701 18 O 4.516141 3.916819 3.167092 3.167092 3.916819 19 O 6.017956 5.064015 3.850555 3.850555 5.064016 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416089 2.487518 0.000000 9 H 2.160748 4.310434 4.994226 0.000000 10 H 1.089266 2.481284 4.310434 2.487518 0.000000 11 C 3.794605 5.323459 4.560515 2.833939 4.690004 12 C 4.240578 4.690004 2.833940 4.560515 5.323459 13 H 4.101612 5.896634 5.477937 2.598018 4.818190 14 H 4.547952 5.987850 4.978175 3.566531 5.464571 15 H 4.832321 4.818191 2.598018 5.477936 5.896634 16 H 4.906064 5.464571 3.566531 4.978175 5.987850 17 S 4.618331 5.579835 4.288732 4.288731 5.579835 18 O 4.516141 5.340766 4.415711 4.415711 5.340766 19 O 6.017956 6.979122 5.463572 5.463573 6.979123 11 12 13 14 15 11 C 0.000000 12 C 2.556369 0.000000 13 H 1.092773 3.619275 0.000000 14 H 1.101483 2.717981 1.752193 0.000000 15 H 3.619275 1.092773 4.656996 3.783884 0.000000 16 H 2.717981 1.101483 3.783884 2.415205 1.752193 17 S 1.939595 1.939595 2.615601 2.492245 2.615601 18 O 2.876637 2.876637 3.255964 3.724758 3.255964 19 O 2.798026 2.798025 3.295020 2.902188 3.295018 16 17 18 19 16 H 0.000000 17 S 2.492245 0.000000 18 O 3.724758 1.448932 0.000000 19 O 2.902187 1.444366 2.468933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525330 0.7295642 0.6748246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863588983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614775438768E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.000930796 -0.001170142 -0.002913015 2 6 -0.001441054 0.000728256 -0.003055539 3 6 -0.002934016 0.000523625 0.009303010 4 6 -0.002934025 -0.000523641 0.009303009 5 6 -0.001441053 -0.000728264 -0.003055540 6 6 0.000930790 0.001170149 -0.002913017 7 1 -0.000057423 0.000074335 -0.000181188 8 1 0.000040177 0.000057420 -0.000236338 9 1 0.000040178 -0.000057420 -0.000236338 10 1 -0.000057423 -0.000074334 -0.000181188 11 6 -0.017351267 0.012472081 0.023192558 12 6 -0.017351254 -0.012472084 0.023192563 13 1 -0.001785653 0.001196113 0.002933129 14 1 0.000310246 -0.001351584 0.001026790 15 1 -0.001785649 -0.001196112 0.002933128 16 1 0.000310248 0.001351583 0.001026788 17 16 0.031693181 0.000000136 -0.040967069 18 8 0.003378319 -0.000000052 -0.017391333 19 8 0.009504881 -0.000000064 -0.001780411 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967069 RMS 0.009686273 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 = 0.001615964 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 2.908612 0.700248 0.416682 2 6 0 1.824389 1.409575 -0.110388 3 6 0 0.720311 0.709873 -0.608711 4 6 0 0.720311 -0.709873 -0.608711 5 6 0 1.824389 -1.409575 -0.110387 6 6 0 2.908612 -0.700248 0.416682 7 1 0 3.751132 1.241127 0.845859 8 1 0 1.820776 2.497573 -0.092646 9 1 0 1.820776 -2.497573 -0.092644 10 1 0 3.751132 -1.241127 0.845859 11 6 0 -0.641374 -1.271253 -0.807753 12 6 0 -0.641374 1.271253 -0.807753 13 1 0 -0.745761 -2.320330 -0.516179 14 1 0 -0.994275 -1.217778 -1.851214 15 1 0 -0.745761 2.320329 -0.516180 16 1 0 -0.994275 1.217777 -1.851214 17 16 0 -1.645501 0.000000 0.211072 18 8 0 -1.380086 0.000000 1.635666 19 8 0 -3.033827 0.000000 -0.188374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398745 0.000000 3 C 2.416647 1.398891 0.000000 4 C 2.797951 2.441183 1.419746 0.000000 5 C 2.429958 2.819150 2.441183 1.398891 0.000000 6 C 1.400496 2.429958 2.797951 2.416647 1.398745 7 H 1.089304 2.157573 3.403510 3.886907 3.413644 8 H 2.161754 1.088149 2.161763 3.430023 3.907190 9 H 3.415971 3.907190 3.430023 2.161763 1.088149 10 H 2.159391 3.413644 3.886907 3.403510 2.157573 11 C 4.241280 3.708523 2.412191 1.486254 2.566211 12 C 3.798380 2.566211 1.486254 2.412191 3.708523 13 H 4.832035 4.547805 3.367500 2.179794 2.756776 14 H 4.904559 4.228277 2.863469 2.177518 3.318453 15 H 4.104794 2.756776 2.179794 3.367500 4.547804 16 H 4.543535 3.318453 2.177518 2.863469 4.228277 17 S 4.612219 3.759039 2.602505 2.602505 3.759039 18 O 4.513225 3.912066 3.154808 3.154808 3.912066 19 O 6.014068 5.059174 3.843716 3.843716 5.059174 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.415971 2.487111 0.000000 9 H 2.161754 4.311026 4.995147 0.000000 10 H 1.089304 2.482254 4.311026 2.487111 0.000000 11 C 3.798380 5.323589 4.558247 2.842081 4.693554 12 C 4.241280 4.693554 2.842081 4.558247 5.323589 13 H 4.104794 5.895860 5.475279 2.607280 4.820983 14 H 4.543535 5.986593 4.982059 3.557380 5.458354 15 H 4.832035 4.820983 2.607280 5.475279 5.895860 16 H 4.904559 5.458354 3.557380 4.982059 5.986593 17 S 4.612219 5.573778 4.283129 4.283129 5.573778 18 O 4.513225 5.337938 4.412533 4.412533 5.337939 19 O 6.014068 6.974647 5.460238 5.460239 6.974647 11 12 13 14 15 11 C 0.000000 12 C 2.542506 0.000000 13 H 1.093834 3.604910 0.000000 14 H 1.102819 2.721879 1.749199 0.000000 15 H 3.604910 1.093834 4.640660 3.789760 0.000000 16 H 2.721879 1.102819 3.789760 2.435556 1.749199 17 S 1.913729 1.913729 2.592751 2.481955 2.592751 18 O 2.851679 2.851679 3.227497 3.713511 3.227497 19 O 2.779127 2.779126 3.275154 2.899620 3.275153 16 17 18 19 16 H 0.000000 17 S 2.481955 0.000000 18 O 3.713511 1.449108 0.000000 19 O 2.899619 1.444647 2.462109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708531 0.7320527 0.6760781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734774313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656342622834E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000739216 -0.000862473 -0.003165687 2 6 -0.001298409 0.000790951 -0.002608528 3 6 -0.003325009 0.000512754 0.009192590 4 6 -0.003325018 -0.000512769 0.009192590 5 6 -0.001298407 -0.000790958 -0.002608530 6 6 0.000739210 0.000862478 -0.003165687 7 1 -0.000024315 0.000055857 -0.000243725 8 1 0.000046480 0.000064383 -0.000260028 9 1 0.000046481 -0.000064384 -0.000260028 10 1 -0.000024316 -0.000055857 -0.000243725 11 6 -0.014362303 0.009372195 0.020697185 12 6 -0.014362291 -0.009372193 0.020697188 13 1 -0.001535862 0.000983024 0.002797720 14 1 0.000157289 -0.001356166 0.001068173 15 1 -0.001535858 -0.000983022 0.002797718 16 1 0.000157291 0.001356165 0.001068171 17 16 0.026603111 0.000000122 -0.035943070 18 8 0.004020875 -0.000000048 -0.016224180 19 8 0.008581835 -0.000000060 -0.002788148 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943070 RMS 0.008446432 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 = 0.001738286 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 2.909094 0.699710 0.414294 2 6 0 1.823485 1.410160 -0.112117 3 6 0 0.717812 0.710226 -0.602093 4 6 0 0.717812 -0.710227 -0.602093 5 6 0 1.823485 -1.410160 -0.112116 6 6 0 2.909094 -0.699710 0.414294 7 1 0 3.751081 1.241525 0.843444 8 1 0 1.821199 2.498146 -0.094987 9 1 0 1.821199 -2.498146 -0.094986 10 1 0 3.751081 -1.241524 0.843445 11 6 0 -0.650736 -1.265595 -0.793618 12 6 0 -0.650736 1.265594 -0.793619 13 1 0 -0.757809 -2.312877 -0.492647 14 1 0 -0.993489 -1.229609 -1.842474 15 1 0 -0.757809 2.312877 -0.492648 16 1 0 -0.993490 1.229607 -1.842475 17 16 0 -1.638965 0.000000 0.201984 18 8 0 -1.377730 0.000000 1.627210 19 8 0 -3.029447 0.000000 -0.190182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400140 0.000000 3 C 2.415547 1.397318 0.000000 4 C 2.796905 2.441030 1.420453 0.000000 5 C 2.430474 2.820320 2.441030 1.397318 0.000000 6 C 1.399420 2.430474 2.796905 2.415547 1.400140 7 H 1.089346 2.158046 3.401849 3.885824 3.414696 8 H 2.162696 1.088124 2.161314 3.430492 3.908344 9 H 3.416016 3.908344 3.430492 2.161314 1.088124 10 H 2.159052 3.414696 3.885824 3.401849 2.158046 11 C 4.241918 3.707543 2.411115 1.489309 2.570431 12 C 3.801535 2.570431 1.489308 2.411115 3.707543 13 H 4.831605 4.546305 3.365797 2.181267 2.760939 14 H 4.903614 4.230586 2.868808 2.176432 3.310904 15 H 4.107436 2.760939 2.181267 3.365797 4.546305 16 H 4.539158 3.310904 2.176432 2.868808 4.230586 17 S 4.606464 3.751769 2.589471 2.589471 3.751769 18 O 4.509725 3.906608 3.140941 3.140941 3.906608 19 O 6.010096 5.054265 3.836149 3.836149 5.054265 6 7 8 9 10 6 C 0.000000 7 H 2.159052 0.000000 8 H 3.416016 2.486804 0.000000 9 H 2.162696 4.311639 4.996292 0.000000 10 H 1.089346 2.483049 4.311639 2.486804 0.000000 11 C 3.801535 5.323684 4.556785 2.849164 4.696440 12 C 4.241918 4.696440 2.849164 4.556785 5.323684 13 H 4.107436 5.894828 5.473149 2.616055 4.823176 14 H 4.539158 5.985951 4.987218 3.547587 5.452087 15 H 4.831605 4.823176 2.616055 5.473149 5.894828 16 H 4.903614 5.452087 3.547587 4.987218 5.985951 17 S 4.606464 5.568254 4.278044 4.278044 5.568253 18 O 4.509725 5.334826 4.409063 4.409064 5.334826 19 O 6.010096 6.970317 5.456973 5.456974 6.970318 11 12 13 14 15 11 C 0.000000 12 C 2.531189 0.000000 13 H 1.094920 3.592702 0.000000 14 H 1.104026 2.728299 1.746726 0.000000 15 H 3.592702 1.094920 4.625754 3.798260 0.000000 16 H 2.728299 1.104026 3.798260 2.459216 1.746726 17 S 1.889325 1.889325 2.570671 2.471515 2.570670 18 O 2.826776 2.826776 3.198046 3.701120 3.198045 19 O 2.761183 2.761182 3.255952 2.896054 3.255951 16 17 18 19 16 H 0.000000 17 S 2.471515 0.000000 18 O 3.701120 1.448970 0.000000 19 O 2.896054 1.444727 2.455827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889176 0.7346404 0.6772597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600883022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692443443557E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=7.19D-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 0.000587635 -0.000609297 -0.003376490 2 6 -0.001176963 0.000804924 -0.002139138 3 6 -0.003526970 0.000477063 0.008942487 4 6 -0.003526976 -0.000477077 0.008942486 5 6 -0.001176961 -0.000804931 -0.002139138 6 6 0.000587631 0.000609300 -0.003376490 7 1 0.000012849 0.000037387 -0.000310386 8 1 0.000049767 0.000066618 -0.000277467 9 1 0.000049768 -0.000066618 -0.000277467 10 1 0.000012848 -0.000037386 -0.000310385 11 6 -0.011309605 0.006129065 0.017934651 12 6 -0.011309594 -0.006129057 0.017934651 13 1 -0.001248634 0.000757375 0.002618860 14 1 0.000062427 -0.001374060 0.001054328 15 1 -0.001248631 -0.000757373 0.002618858 16 1 0.000062428 0.001374060 0.001054327 17 16 0.021119101 0.000000105 -0.030446708 18 8 0.004560587 -0.000000042 -0.014648352 19 8 0.007419294 -0.000000055 -0.003798628 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446708 RMS 0.007131831 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 = 0.001978843 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 2.909559 0.699269 0.411313 2 6 0 1.822520 1.410843 -0.113748 3 6 0 0.714764 0.710606 -0.594559 4 6 0 0.714764 -0.710606 -0.594558 5 6 0 1.822520 -1.410843 -0.113747 6 6 0 2.909560 -0.699269 0.411313 7 1 0 3.751425 1.241810 0.839896 8 1 0 1.821720 2.498826 -0.097881 9 1 0 1.821720 -2.498826 -0.097879 10 1 0 3.751425 -1.241810 0.839896 11 6 0 -0.659190 -1.261677 -0.779362 12 6 0 -0.659190 1.261677 -0.779362 13 1 0 -0.768964 -2.306454 -0.466882 14 1 0 -0.993234 -1.243798 -1.832557 15 1 0 -0.768964 2.306453 -0.466883 16 1 0 -0.993234 1.243797 -1.832557 17 16 0 -1.633043 0.000000 0.193063 18 8 0 -1.374647 0.000000 1.618358 19 8 0 -3.025091 0.000000 -0.192961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401315 0.000000 3 C 2.414339 1.395934 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821686 2.441075 1.395934 0.000000 6 C 1.398538 2.431032 2.795827 2.414339 1.401315 7 H 1.089390 2.158398 3.400168 3.884700 3.415652 8 H 2.163580 1.088099 2.160965 3.431107 3.909702 9 H 3.416209 3.909702 3.431107 2.160965 1.088099 10 H 2.158751 3.415652 3.884700 3.400168 2.158398 11 C 4.242522 3.707329 2.410768 1.491839 2.573748 12 C 3.803943 2.573748 1.491839 2.410768 3.707329 13 H 4.830852 4.545194 3.364580 2.182769 2.764527 14 H 4.903290 4.234370 2.875689 2.175820 3.303131 15 H 4.109234 2.764527 2.182769 3.364580 4.545194 16 H 4.534673 3.303131 2.175820 2.875689 4.234370 17 S 4.601288 3.745067 2.576336 2.576336 3.745067 18 O 4.505592 3.900326 3.125316 3.125316 3.900326 19 O 6.006180 5.049364 3.827892 3.827893 5.049365 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416209 2.486619 0.000000 9 H 2.163580 4.312255 4.997653 0.000000 10 H 1.089390 2.483620 4.312255 2.486619 0.000000 11 C 3.803943 5.323812 4.556393 2.854798 4.698502 12 C 4.242522 4.698502 2.854798 4.556393 5.323812 13 H 4.109234 5.893366 5.471610 2.623892 4.824422 14 H 4.534673 5.985986 4.994026 3.536688 5.445530 15 H 4.830852 4.824422 2.623893 5.471610 5.893366 16 H 4.903290 5.445530 3.536688 4.994026 5.985986 17 S 4.601288 5.563540 4.273660 4.273660 5.563540 18 O 4.505592 5.331483 4.405266 4.405266 5.331483 19 O 6.006180 6.966351 5.453874 5.453875 6.966352 11 12 13 14 15 11 C 0.000000 12 C 2.523354 0.000000 13 H 1.096017 3.583469 0.000000 14 H 1.105045 2.738285 1.744879 0.000000 15 H 3.583469 1.096017 4.612907 3.810465 0.000000 16 H 2.738285 1.105045 3.810465 2.487594 1.744879 17 S 1.867037 1.867037 2.549880 2.461610 2.549880 18 O 2.802279 2.802279 3.167777 3.687997 3.167776 19 O 2.744665 2.744664 3.238036 2.892016 3.238034 16 17 18 19 16 H 0.000000 17 S 2.461610 0.000000 18 O 3.687997 1.448529 0.000000 19 O 2.892015 1.444580 2.450478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063334 0.7373063 0.6783215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368135692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722999368421E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000498189 -0.000411255 -0.003532012 2 6 -0.001063263 0.000769933 -0.001656530 3 6 -0.003533990 0.000426543 0.008527998 4 6 -0.003533996 -0.000426554 0.008527998 5 6 -0.001063262 -0.000769939 -0.001656530 6 6 0.000498185 0.000411258 -0.003532012 7 1 0.000053870 0.000020160 -0.000378082 8 1 0.000050199 0.000063920 -0.000284162 9 1 0.000050200 -0.000063921 -0.000284162 10 1 0.000053870 -0.000020160 -0.000378082 11 6 -0.008351293 0.002988135 0.015055395 12 6 -0.008351281 -0.002988122 0.015055393 13 1 -0.000938421 0.000535960 0.002396104 14 1 0.000024897 -0.001392594 0.000995359 15 1 -0.000938417 -0.000535957 0.002396101 16 1 0.000024898 0.001392594 0.000995357 17 16 0.015530267 0.000000087 -0.024779594 18 8 0.004928935 -0.000000036 -0.012714148 19 8 0.006060413 -0.000000050 -0.004754390 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779594 RMS 0.005829195 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 = 0.002350113 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 2.910072 0.698914 0.407593 2 6 0 1.821480 1.411608 -0.115211 3 6 0 0.711179 0.711004 -0.586002 4 6 0 0.711179 -0.711004 -0.586002 5 6 0 1.821480 -1.411608 -0.115210 6 6 0 2.910073 -0.698913 0.407593 7 1 0 3.752369 1.241959 0.834801 8 1 0 1.822338 2.499594 -0.101354 9 1 0 1.822338 -2.499594 -0.101353 10 1 0 3.752369 -1.241958 0.834801 11 6 0 -0.666440 -1.260017 -0.765140 12 6 0 -0.666440 1.260016 -0.765141 13 1 0 -0.778566 -2.301437 -0.438792 14 1 0 -0.993088 -1.261036 -1.821597 15 1 0 -0.778566 2.301437 -0.438793 16 1 0 -0.993088 1.261035 -1.821598 17 16 0 -1.628042 0.000000 0.184491 18 8 0 -1.370741 0.000000 1.609298 19 8 0 -3.020951 0.000000 -0.197007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412988 1.394725 0.000000 4 C 2.794679 2.441289 1.422008 0.000000 5 C 2.431596 2.823216 2.441289 1.394725 0.000000 6 C 1.397827 2.431596 2.794679 2.412988 1.402245 7 H 1.089435 2.158619 3.398445 3.883501 3.416471 8 H 2.164403 1.088074 2.160697 3.431835 3.911226 9 H 3.416525 3.911226 3.431835 2.160697 1.088074 10 H 2.158461 3.416471 3.883501 3.398445 2.158619 11 C 4.243130 3.708063 2.411399 1.493767 2.575875 12 C 3.805468 2.575875 1.493767 2.411399 3.708063 13 H 4.829547 4.544408 3.363898 2.184145 2.767081 14 H 4.903606 4.239879 2.884469 2.175720 3.294878 15 H 4.109806 2.767081 2.184145 3.363898 4.544408 16 H 4.529893 3.294878 2.175720 2.884469 4.239879 17 S 4.597036 3.739206 2.563424 2.563424 3.739206 18 O 4.500882 3.893178 3.107935 3.107935 3.893179 19 O 6.002587 5.044646 3.819114 3.819115 5.044647 6 7 8 9 10 6 C 0.000000 7 H 2.158461 0.000000 8 H 3.416525 2.486574 0.000000 9 H 2.164403 4.312844 4.999187 0.000000 10 H 1.089435 2.483918 4.312844 2.486574 0.000000 11 C 3.805468 5.324055 4.557335 2.858528 4.699576 12 C 4.243130 4.699576 2.858528 4.557334 5.324055 13 H 4.109805 5.891270 5.470691 2.630177 4.824303 14 H 4.529893 5.986718 5.002819 3.524186 5.438398 15 H 4.829547 4.824303 2.630177 5.470691 5.891270 16 H 4.903606 5.438398 3.524186 5.002819 5.986718 17 S 4.597036 5.560053 4.270222 4.270222 5.560053 18 O 4.500882 5.328092 4.401142 4.401142 5.328092 19 O 6.002588 6.963113 5.451106 5.451107 6.963113 11 12 13 14 15 11 C 0.000000 12 C 2.520033 0.000000 13 H 1.097102 3.578132 0.000000 14 H 1.105803 2.752908 1.743733 0.000000 15 H 3.578132 1.097102 4.602874 3.827451 0.000000 16 H 2.752908 1.105803 3.827451 2.522071 1.743733 17 S 1.847734 1.847734 2.531147 2.453114 2.531147 18 O 2.778784 2.778784 3.137190 3.674762 3.137189 19 O 2.730227 2.730226 3.222323 2.888206 3.222322 16 17 18 19 16 H 0.000000 17 S 2.453114 0.000000 18 O 3.674762 1.447853 0.000000 19 O 2.888205 1.444207 2.446616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225198 0.7399890 0.6791912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887781828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.chk" B after Tr= -0.000161 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748355353797E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 0.000494043 -0.000265773 -0.003618937 2 6 -0.000940422 0.000689089 -0.001178366 3 6 -0.003349067 0.000366584 0.007935596 4 6 -0.003349072 -0.000366592 0.007935597 5 6 -0.000940420 -0.000689095 -0.001178367 6 6 0.000494040 0.000265773 -0.003618937 7 1 0.000097311 0.000005634 -0.000441469 8 1 0.000047755 0.000056444 -0.000274845 9 1 0.000047756 -0.000056445 -0.000274844 10 1 0.000097310 -0.000005633 -0.000441469 11 6 -0.005701501 0.000281201 0.012277963 12 6 -0.005701489 -0.000281185 0.012277957 13 1 -0.000631187 0.000341721 0.002134841 14 1 0.000035057 -0.001391579 0.000906612 15 1 -0.000631184 -0.000341718 0.002134839 16 1 0.000035059 0.001391579 0.000906610 17 16 0.010258176 0.000000060 -0.019358700 18 8 0.005037749 -0.000000026 -0.010551310 19 8 0.004600085 -0.000000040 -0.005572773 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358700 RMS 0.004650574 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 = 0.002842462 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 2.910754 0.698635 0.403023 2 6 0 1.820391 1.412412 -0.116399 3 6 0 0.707170 0.711404 -0.576486 4 6 0 0.707170 -0.711404 -0.576485 5 6 0 1.820392 -1.412412 -0.116398 6 6 0 2.910754 -0.698634 0.403023 7 1 0 3.754173 1.241958 0.827761 8 1 0 1.823033 2.500400 -0.105271 9 1 0 1.823033 -2.500399 -0.105270 10 1 0 3.754173 -1.241957 0.827762 11 6 0 -0.672196 -1.260942 -0.751207 12 6 0 -0.672196 1.260941 -0.751208 13 1 0 -0.785876 -2.298114 -0.408780 14 1 0 -0.992552 -1.281620 -1.809849 15 1 0 -0.785877 2.298114 -0.408782 16 1 0 -0.992552 1.281619 -1.809850 17 16 0 -1.624303 0.000000 0.176518 18 8 0 -1.366066 0.000000 1.600381 19 8 0 -3.017300 0.000000 -0.202581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411511 1.393683 0.000000 4 C 2.793462 2.441625 1.422808 0.000000 5 C 2.432120 2.824824 2.441625 1.393683 0.000000 6 C 1.397269 2.432120 2.793462 2.411511 1.402914 7 H 1.089476 2.158704 3.396708 3.882236 3.417108 8 H 2.165146 1.088048 2.160486 3.432619 3.912828 9 H 3.416916 3.912828 3.432619 2.160486 1.088048 10 H 2.158160 3.417108 3.882236 3.396708 2.158704 11 C 4.243786 3.709824 2.413157 1.495048 2.576609 12 C 3.806044 2.576609 1.495048 2.413156 3.709824 13 H 4.827485 4.543801 3.363705 2.185169 2.768138 14 H 4.904489 4.247144 2.895235 2.176095 3.285960 15 H 4.108825 2.768138 2.185169 3.363705 4.543800 16 H 4.524652 3.285960 2.176095 2.895235 4.247144 17 S 4.594142 3.734518 2.551250 2.551250 3.734518 18 O 4.495881 3.885324 3.089199 3.089199 3.885324 19 O 5.999723 5.040396 3.810194 3.810195 5.040397 6 7 8 9 10 6 C 0.000000 7 H 2.158160 0.000000 8 H 3.416916 2.486670 0.000000 9 H 2.165146 4.313362 5.000799 0.000000 10 H 1.089476 2.483916 4.313362 2.486670 0.000000 11 C 3.806044 5.324508 4.559724 2.860010 4.699600 12 C 4.243786 4.699600 2.860010 4.559724 5.324508 13 H 4.108825 5.888395 5.470307 2.634283 4.822505 14 H 4.524652 5.988057 5.013659 3.509777 5.430466 15 H 4.827485 4.822505 2.634283 5.470307 5.888395 16 H 4.904489 5.430466 3.509777 5.013659 5.988057 17 S 4.594142 5.558290 4.267965 4.267965 5.558290 18 O 4.495881 5.325058 4.396771 4.396771 5.325058 19 O 5.999723 6.961100 5.448880 5.448880 6.961100 11 12 13 14 15 11 C 0.000000 12 C 2.521883 0.000000 13 H 1.098138 3.577297 0.000000 14 H 1.106245 2.772719 1.743264 0.000000 15 H 3.577297 1.098138 4.596228 3.849701 0.000000 16 H 2.772719 1.106245 3.849701 2.563239 1.743264 17 S 1.832254 1.832254 2.515326 2.446899 2.515325 18 O 2.757063 2.757063 3.107198 3.662203 3.107198 19 O 2.718544 2.718544 3.209845 2.885389 3.209844 16 17 18 19 16 H 0.000000 17 S 2.446899 0.000000 18 O 3.662203 1.447091 0.000000 19 O 2.885389 1.443661 2.444841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368332 0.7425685 0.6797800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973503445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769272936430E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 0.000589236 -0.000166428 -0.003630615 2 6 -0.000792567 0.000572635 -0.000733349 3 6 -0.002998552 0.000300836 0.007184488 4 6 -0.002998556 -0.000300842 0.007184488 5 6 -0.000792566 -0.000572640 -0.000733349 6 6 0.000589234 0.000166427 -0.003630615 7 1 0.000139728 -0.000004863 -0.000493159 8 1 0.000042505 0.000045325 -0.000245613 9 1 0.000042506 -0.000045326 -0.000245613 10 1 0.000139728 0.000004863 -0.000493159 11 6 -0.003580618 -0.001658315 0.009849357 12 6 -0.003580608 0.001658332 0.009849350 13 1 -0.000363456 0.000197389 0.001851256 14 1 0.000072470 -0.001348357 0.000806916 15 1 -0.000363453 -0.000197386 0.001851254 16 1 0.000072471 0.001348357 0.000806915 17 16 0.005786556 0.000000048 -0.014636966 18 8 0.004802122 -0.000000021 -0.008383146 19 8 0.003193821 -0.000000035 -0.006158440 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636966 RMS 0.003696009 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 = 0.003449089 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 2.911790 0.698419 0.397575 2 6 0 1.819335 1.413189 -0.117199 3 6 0 0.702975 0.711781 -0.566283 4 6 0 0.702975 -0.711781 -0.566282 5 6 0 1.819335 -1.413189 -0.117199 6 6 0 2.911790 -0.698418 0.397575 7 1 0 3.757082 1.241825 0.818559 8 1 0 1.823756 2.501171 -0.109263 9 1 0 1.823757 -2.501171 -0.109261 10 1 0 3.757082 -1.241824 0.818560 11 6 0 -0.676372 -1.264266 -0.737781 12 6 0 -0.676372 1.264265 -0.737782 13 1 0 -0.790496 -2.296423 -0.377763 14 1 0 -0.991225 -1.305057 -1.797624 15 1 0 -0.790496 2.296423 -0.377765 16 1 0 -0.991225 1.305056 -1.797625 17 16 0 -1.622039 0.000000 0.169354 18 8 0 -1.360942 0.000000 1.592017 19 8 0 -3.014399 0.000000 -0.209763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409993 1.392806 0.000000 4 C 2.792230 2.442014 1.423561 0.000000 5 C 2.432557 2.826377 2.442014 1.392806 0.000000 6 C 1.396837 2.432557 2.792230 2.409993 1.403334 7 H 1.089512 2.158674 3.395041 3.880971 3.417543 8 H 2.165783 1.088020 2.160309 3.433377 3.914370 9 H 3.417319 3.914370 3.433377 2.160309 1.088020 10 H 2.157844 3.417543 3.880971 3.395041 2.158674 11 C 4.244534 3.712470 2.415940 1.495743 2.576015 12 C 3.805801 2.576015 1.495743 2.415940 3.712470 13 H 4.824639 4.543163 3.363820 2.185654 2.767528 14 H 4.905745 4.255812 2.907602 2.176808 3.276396 15 H 4.106299 2.767528 2.185654 3.363820 4.543163 16 H 4.518898 3.276396 2.176808 2.907602 4.255812 17 S 4.592982 3.731256 2.540370 2.540370 3.731256 18 O 4.491183 3.877201 3.069958 3.069958 3.877201 19 O 5.998030 5.036929 3.801658 3.801658 5.036929 6 7 8 9 10 6 C 0.000000 7 H 2.157844 0.000000 8 H 3.417319 2.486876 0.000000 9 H 2.165783 4.313770 5.002341 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 C 3.805801 5.325242 4.563352 2.859303 4.698746 12 C 4.244534 4.698746 2.859303 4.563352 5.325242 13 H 4.106299 5.884798 5.470221 2.635968 4.819111 14 H 4.518898 5.989778 5.026137 3.493620 5.421701 15 H 4.824639 4.819111 2.635968 5.470220 5.884798 16 H 4.905745 5.421701 3.493620 5.026137 5.989778 17 S 4.592982 5.558646 4.266965 4.266965 5.558646 18 O 4.491183 5.323020 4.392324 4.392324 5.323020 19 O 5.998030 6.960785 5.447357 5.447358 6.960786 11 12 13 14 15 11 C 0.000000 12 C 2.528531 0.000000 13 H 1.099084 3.580662 0.000000 14 H 1.106374 2.797108 1.743302 0.000000 15 H 3.580662 1.099084 4.592846 3.876461 0.000000 16 H 2.797108 1.106374 3.876461 2.610113 1.743302 17 S 1.820865 1.820865 2.502871 2.443379 2.502870 18 O 2.737694 2.737694 3.078799 3.650963 3.078799 19 O 2.709898 2.709897 3.201177 2.884044 3.201176 16 17 18 19 16 H 0.000000 17 S 2.443379 0.000000 18 O 3.650963 1.446424 0.000000 19 O 2.884044 1.443051 2.445472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489474 0.7448884 0.6800155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483563442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786695685259E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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 0.000773766 -0.000103095 -0.003575026 2 6 -0.000613074 0.000438829 -0.000353503 3 6 -0.002539860 0.000234922 0.006339136 4 6 -0.002539863 -0.000234924 0.006339136 5 6 -0.000613074 -0.000438833 -0.000353503 6 6 0.000773764 0.000103093 -0.003575026 7 1 0.000176419 -0.000010820 -0.000526631 8 1 0.000035251 0.000032916 -0.000197582 9 1 0.000035251 -0.000032916 -0.000197582 10 1 0.000176418 0.000010819 -0.000526631 11 6 -0.002097511 -0.002682213 0.007928442 12 6 -0.002097502 0.002682229 0.007928434 13 1 -0.000167014 0.000111994 0.001570303 14 1 0.000111952 -0.001250791 0.000712105 15 1 -0.000167012 -0.000111992 0.001570301 16 1 0.000111953 0.001250791 0.000712104 17 16 0.002441859 0.000000035 -0.010897865 18 8 0.004189990 -0.000000016 -0.006449260 19 8 0.002008287 -0.000000030 -0.006447353 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897865 RMS 0.002990669 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 = 0.004196232 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 = 5.12780 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913401 0.698250 0.391274 2 6 0 1.818429 1.413872 -0.117546 3 6 0 0.698872 0.712112 -0.555740 4 6 0 0.698872 -0.712113 -0.555740 5 6 0 1.818429 -1.413872 -0.117545 6 6 0 2.913401 -0.698250 0.391274 7 1 0 3.761258 1.241609 0.807208 8 1 0 1.824453 2.501838 -0.112822 9 1 0 1.824454 -2.501838 -0.112820 10 1 0 3.761258 -1.241608 0.807208 11 6 0 -0.679187 -1.269271 -0.724876 12 6 0 -0.679187 1.269271 -0.724877 13 1 0 -0.792683 -2.295882 -0.346695 14 1 0 -0.988994 -1.330193 -1.785123 15 1 0 -0.792683 2.295882 -0.346696 16 1 0 -0.988994 1.330191 -1.785124 17 16 0 -1.621216 0.000000 0.163053 18 8 0 -1.355936 0.000000 1.584474 19 8 0 -3.012347 0.000000 -0.218444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.408561 1.392081 0.000000 4 C 2.791075 2.442383 1.424225 0.000000 5 C 2.432884 2.827745 2.442383 1.392081 0.000000 6 C 1.396501 2.432884 2.791075 2.408561 1.403558 7 H 1.089542 2.158571 3.393553 3.879802 3.417796 8 H 2.166298 1.087993 2.160146 3.434034 3.915718 9 H 3.417672 3.915718 3.434034 2.160146 1.087993 10 H 2.157525 3.417796 3.879802 3.393553 2.158571 11 C 4.245424 3.715669 2.419408 1.496021 2.574460 12 C 3.805068 2.574460 1.496021 2.419408 3.715669 13 H 4.821254 4.542323 3.363996 2.185580 2.765566 14 H 4.907134 4.265246 2.920836 2.177681 3.266411 15 H 4.102692 2.765566 2.185580 3.363996 4.542323 16 H 4.512731 3.266411 2.177681 2.920836 4.265246 17 S 4.593734 3.729467 2.531121 2.531121 3.729467 18 O 4.487596 3.869431 3.051205 3.051205 3.869431 19 O 5.997816 5.034442 3.793944 3.793944 5.034442 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417672 2.487136 0.000000 9 H 2.166298 4.314054 5.003677 0.000000 10 H 1.089542 2.483217 4.314054 2.487136 0.000000 11 C 3.805068 5.326289 4.567723 2.856930 4.697404 12 C 4.245423 4.697404 2.856930 4.567723 5.326289 13 H 4.102692 5.880792 5.470121 2.635625 4.814703 14 H 4.512731 5.991597 5.039498 3.476325 5.412293 15 H 4.821254 4.814703 2.635625 5.470121 5.880792 16 H 4.907134 5.412293 3.476325 5.039498 5.991597 17 S 4.593734 5.561255 4.267076 4.267076 5.561255 18 O 4.487596 5.322726 4.388039 4.388039 5.322726 19 O 5.997816 6.962419 5.446557 5.446558 6.962419 11 12 13 14 15 11 C 0.000000 12 C 2.538542 0.000000 13 H 1.099924 3.586951 0.000000 14 H 1.106262 2.824414 1.743608 0.000000 15 H 3.586951 1.099924 4.591764 3.905896 0.000000 16 H 2.824414 1.106262 3.905896 2.660384 1.743608 17 S 1.812977 1.812977 2.493469 2.442234 2.493469 18 O 2.720687 2.720687 3.052498 3.641187 3.052498 19 O 2.703915 2.703915 3.196002 2.884069 3.196002 16 17 18 19 16 H 0.000000 17 S 2.442234 0.000000 18 O 3.641187 1.445964 0.000000 19 O 2.884068 1.442492 2.448307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591382 0.7468157 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398527402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801420005445E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 0.001011312 -0.000064607 -0.003473163 2 6 -0.000409145 0.000307530 -0.000058835 3 6 -0.002043260 0.000176411 0.005486224 4 6 -0.002043263 -0.000176412 0.005486225 5 6 -0.000409146 -0.000307533 -0.000058834 6 6 0.001011310 0.000064604 -0.003473163 7 1 0.000203896 -0.000012958 -0.000540080 8 1 0.000027856 0.000021699 -0.000138325 9 1 0.000027856 -0.000021699 -0.000138325 10 1 0.000203896 0.000012958 -0.000540080 11 6 -0.001181084 -0.002928404 0.006500303 12 6 -0.001181076 0.002928418 0.006500297 13 1 -0.000048881 0.000075151 0.001312928 14 1 0.000136844 -0.001106687 0.000628971 15 1 -0.000048880 -0.000075149 0.001312926 16 1 0.000136844 0.001106688 0.000628970 17 16 0.000219559 0.000000026 -0.008118715 18 8 0.003251773 -0.000000012 -0.004870939 19 8 0.001133591 -0.000000025 -0.006446386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118715 RMS 0.002479109 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 = 0.005017594 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 2.915803 0.698114 0.384125 2 6 0 1.817802 1.414420 -0.117432 3 6 0 0.695087 0.712391 -0.545104 4 6 0 0.695087 -0.712391 -0.545103 5 6 0 1.817802 -1.414420 -0.117432 6 6 0 2.915803 -0.698114 0.384126 7 1 0 3.766788 1.241369 0.793819 8 1 0 1.825105 2.502364 -0.115488 9 1 0 1.825105 -2.502364 -0.115487 10 1 0 3.766788 -1.241369 0.793820 11 6 0 -0.681012 -1.275085 -0.712327 12 6 0 -0.681012 1.275084 -0.712328 13 1 0 -0.793149 -2.295852 -0.316198 14 1 0 -0.985990 -1.355740 -1.772397 15 1 0 -0.793149 2.295852 -0.316199 16 1 0 -0.985991 1.355739 -1.772398 17 16 0 -1.621630 0.000000 0.157536 18 8 0 -1.351733 0.000000 1.577833 19 8 0 -3.011068 0.000000 -0.228433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407333 1.391487 0.000000 4 C 2.790084 2.442686 1.424782 0.000000 5 C 2.433098 2.828840 2.442686 1.391487 0.000000 6 C 1.396228 2.433098 2.790084 2.407333 1.403660 7 H 1.089564 2.158442 3.392326 3.878819 3.417915 8 H 2.166692 1.087970 2.159980 3.434554 3.916792 9 H 3.417938 3.916792 3.434554 2.159980 1.087970 10 H 2.157225 3.417915 3.878819 3.392326 2.158442 11 C 4.246505 3.719060 2.423153 1.496074 2.572428 12 C 3.804233 2.572428 1.496074 2.423153 3.719060 13 H 4.817739 4.541221 3.364041 2.185084 2.762878 14 H 4.908452 4.274803 2.934184 2.178571 3.256318 15 H 4.098725 2.762878 2.185084 3.364041 4.541221 16 H 4.506335 3.256318 2.178571 2.934184 4.274803 17 S 4.596412 3.729059 2.523565 2.523565 3.729059 18 O 4.485997 3.862701 3.033782 3.033782 3.862701 19 O 5.999200 5.032980 3.787264 3.787264 5.032980 6 7 8 9 10 6 C 0.000000 7 H 2.157225 0.000000 8 H 3.417938 2.487384 0.000000 9 H 2.166692 4.314222 5.004728 0.000000 10 H 1.089564 2.482738 4.314222 2.487384 0.000000 11 C 3.804233 5.327658 4.572304 2.853604 4.696013 12 C 4.246505 4.696013 2.853604 4.572304 5.327658 13 H 4.098725 5.876827 5.469773 2.634044 4.810103 14 H 4.506335 5.993275 5.052976 3.458664 5.402541 15 H 4.817739 4.810103 2.634044 5.469773 5.876827 16 H 4.908452 5.402541 3.458664 5.052976 5.993275 17 S 4.596412 5.566048 4.268061 4.268062 5.566048 18 O 4.485997 5.324935 4.384229 4.384229 5.324935 19 O 5.999200 6.966012 5.446389 5.446389 6.966012 11 12 13 14 15 11 C 0.000000 12 C 2.550169 0.000000 13 H 1.100663 3.594590 0.000000 14 H 1.106013 2.852717 1.743994 0.000000 15 H 3.594590 1.100663 4.591704 3.935965 0.000000 16 H 2.852717 1.106013 3.935965 2.711478 1.743994 17 S 1.807558 1.807558 2.486311 2.442685 2.486311 18 O 2.705650 2.705650 3.028251 3.632608 3.028251 19 O 2.699844 2.699843 3.193401 2.884925 3.193400 16 17 18 19 16 H 0.000000 17 S 2.442685 0.000000 18 O 3.632608 1.445713 0.000000 19 O 2.884925 1.442051 2.452751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680593 0.7482667 0.6793455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790219042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813977688209E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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= 44 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 0.001255323 -0.000041593 -0.003347311 2 6 -0.000196581 0.000192745 0.000148040 3 6 -0.001565041 0.000130390 0.004696963 4 6 -0.001565042 -0.000130390 0.004696963 5 6 -0.000196583 -0.000192747 0.000148041 6 6 0.001255321 0.000041590 -0.003347311 7 1 0.000221256 -0.000012728 -0.000536879 8 1 0.000022550 0.000012928 -0.000078595 9 1 0.000022550 -0.000012928 -0.000078595 10 1 0.000221255 0.000012727 -0.000536879 11 6 -0.000656086 -0.002692273 0.005437155 12 6 -0.000656081 0.002692286 0.005437151 13 1 0.000008348 0.000066991 0.001087405 14 1 0.000144669 -0.000937632 0.000556250 15 1 0.000008350 -0.000066989 0.001087404 16 1 0.000144670 0.000937633 0.000556248 17 16 -0.001122210 0.000000019 -0.006081802 18 8 0.002094987 -0.000000008 -0.003623251 19 8 0.000558345 -0.000000021 -0.006220996 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220996 RMS 0.002092412 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 = 0.005771469 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 2.919170 0.697997 0.376105 2 6 0 1.817576 1.414814 -0.116900 3 6 0 0.691779 0.712620 -0.534496 4 6 0 0.691779 -0.712620 -0.534496 5 6 0 1.817576 -1.414814 -0.116899 6 6 0 2.919170 -0.697997 0.376105 7 1 0 3.773706 1.241155 0.778513 8 1 0 1.825754 2.502739 -0.116979 9 1 0 1.825754 -2.502739 -0.116977 10 1 0 3.773706 -1.241154 0.778514 11 6 0 -0.682164 -1.280988 -0.699979 12 6 0 -0.682164 1.280988 -0.699980 13 1 0 -0.792622 -2.295817 -0.286674 14 1 0 -0.982423 -1.380587 -1.759473 15 1 0 -0.792622 2.295817 -0.286676 16 1 0 -0.982423 1.380586 -1.759473 17 16 0 -1.623044 0.000000 0.152715 18 8 0 -1.349061 0.000000 1.572129 19 8 0 -3.010404 0.000000 -0.239533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406384 1.391001 0.000000 4 C 2.789320 2.442904 1.425240 0.000000 5 C 2.433215 2.829628 2.442904 1.391001 0.000000 6 C 1.395994 2.433215 2.789320 2.406384 1.403706 7 H 1.089579 2.158324 3.391403 3.878080 3.417949 8 H 2.166976 1.087956 2.159802 3.434931 3.917561 9 H 3.418099 3.917561 3.434931 2.159802 1.087956 10 H 2.156959 3.417949 3.878080 3.391403 2.158324 11 C 4.247817 3.722369 2.426845 1.496043 2.570329 12 C 3.803610 2.570329 1.496043 2.426845 3.722369 13 H 4.814520 4.539905 3.363860 2.184348 2.760095 14 H 4.909545 4.283959 2.947038 2.179380 3.246416 15 H 4.095084 2.760095 2.184348 3.363860 4.539905 16 H 4.499895 3.246416 2.179380 2.947038 4.283959 17 S 4.600958 3.729914 2.517637 2.517637 3.729914 18 O 4.487257 3.857733 3.018397 3.018397 3.857733 19 O 6.002171 5.032507 3.781665 3.781665 5.032507 6 7 8 9 10 6 C 0.000000 7 H 2.156959 0.000000 8 H 3.418099 2.487573 0.000000 9 H 2.166976 4.314297 5.005478 0.000000 10 H 1.089579 2.482308 4.314297 2.487573 0.000000 11 C 3.803610 5.329345 4.576694 2.849950 4.694923 12 C 4.247817 4.694923 2.849950 4.576694 5.329345 13 H 4.095084 5.873342 5.469079 2.632015 4.806068 14 H 4.499895 5.994636 5.065951 3.441347 5.392734 15 H 4.814520 4.806068 2.632015 5.469079 5.873342 16 H 4.909545 5.392734 3.441347 5.065951 5.994636 17 S 4.600958 5.572881 4.269736 4.269736 5.572881 18 O 4.487257 5.330387 4.381350 4.381350 5.330387 19 O 6.002172 6.971444 5.446755 5.446755 6.971444 11 12 13 14 15 11 C 0.000000 12 C 2.561976 0.000000 13 H 1.101317 3.602299 0.000000 14 H 1.105713 2.880393 1.744364 0.000000 15 H 3.602299 1.101317 4.591634 3.964985 0.000000 16 H 2.880393 1.105713 3.964985 2.761173 1.744364 17 S 1.803684 1.803684 2.480613 2.443948 2.480613 18 O 2.692240 2.692240 3.005919 3.624916 3.005919 19 O 2.696969 2.696969 3.192422 2.885991 3.192421 16 17 18 19 16 H 0.000000 17 S 2.443948 0.000000 18 O 3.624916 1.445614 0.000000 19 O 2.885991 1.441744 2.458085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763147 0.7491871 0.6784552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738363793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739499521E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=5.36D-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 0.001466320 -0.000027474 -0.003212641 2 6 0.000008217 0.000101400 0.000275312 3 6 -0.001138796 0.000096919 0.004012128 4 6 -0.001138798 -0.000096917 0.004012130 5 6 0.000008215 -0.000101402 0.000275313 6 6 0.001466319 0.000027470 -0.003212641 7 1 0.000229426 -0.000011556 -0.000522743 8 1 0.000020888 0.000006594 -0.000027850 9 1 0.000020888 -0.000006594 -0.000027850 10 1 0.000229426 0.000011556 -0.000522743 11 6 -0.000354489 -0.002247005 0.004610428 12 6 -0.000354485 0.002247015 0.004610425 13 1 0.000029492 0.000069495 0.000893688 14 1 0.000141008 -0.000766353 0.000489861 15 1 0.000029493 -0.000069493 0.000893687 16 1 0.000141009 0.000766353 0.000489861 17 16 -0.001865757 0.000000013 -0.004557088 18 8 0.000844181 -0.000000005 -0.002622729 19 8 0.000217442 -0.000000017 -0.005856547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856547 RMS 0.001791441 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 = 0.006347236 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 2.923590 0.697892 0.367206 2 6 0 1.817858 1.415056 -0.116028 3 6 0 0.689056 0.712805 -0.523987 4 6 0 0.689056 -0.712805 -0.523986 5 6 0 1.817858 -1.415056 -0.116028 6 6 0 2.923590 -0.697891 0.367206 7 1 0 3.781976 1.240992 0.761437 8 1 0 1.826502 2.502972 -0.117238 9 1 0 1.826502 -2.502972 -0.117237 10 1 0 3.781976 -1.240991 0.761438 11 6 0 -0.682826 -1.286501 -0.687800 12 6 0 -0.682826 1.286500 -0.687801 13 1 0 -0.791617 -2.295496 -0.258544 14 1 0 -0.978457 -1.403832 -1.746474 15 1 0 -0.791618 2.295496 -0.258545 16 1 0 -0.978457 1.403831 -1.746475 17 16 0 -1.625250 0.000000 0.148555 18 8 0 -1.348617 0.000000 1.567446 19 8 0 -3.010176 0.000000 -0.251533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405740 1.390604 0.000000 4 C 2.788804 2.443035 1.425610 0.000000 5 C 2.433250 2.830113 2.443035 1.390604 0.000000 6 C 1.395783 2.433250 2.788804 2.405740 1.403739 7 H 1.089589 2.158241 3.390789 3.877601 3.417937 8 H 2.167165 1.087951 2.159612 3.435179 3.918038 9 H 3.418159 3.918038 3.435179 2.159612 1.087951 10 H 2.156736 3.417937 3.877601 3.390789 2.158241 11 C 4.249363 3.725420 2.430251 1.496002 2.568438 12 C 3.803385 2.568438 1.496002 2.430251 3.725420 13 H 4.811932 4.538488 3.363440 2.183521 2.757689 14 H 4.910281 4.292303 2.958924 2.180045 3.236952 15 H 4.092269 2.757689 2.183521 3.363440 4.538488 16 H 4.493547 3.236952 2.180045 2.958924 4.292303 17 S 4.607256 3.731941 2.513249 2.513249 3.731941 18 O 4.492146 3.855261 3.005710 3.005710 3.855261 19 O 6.006618 5.032957 3.777121 3.777121 5.032957 6 7 8 9 10 6 C 0.000000 7 H 2.156736 0.000000 8 H 3.418159 2.487679 0.000000 9 H 2.167165 4.314303 5.005944 0.000000 10 H 1.089589 2.481983 4.314303 2.487679 0.000000 11 C 3.803385 5.331319 4.580652 2.846414 4.694340 12 C 4.249363 4.694340 2.846414 4.580652 5.331319 13 H 4.092269 5.870678 5.468072 2.630127 4.803135 14 H 4.493547 5.995535 5.077925 3.424956 5.383110 15 H 4.811932 4.803135 2.630127 5.468072 5.870678 16 H 4.910281 5.383110 3.424956 5.077925 5.995535 17 S 4.607256 5.581557 4.272015 4.272015 5.581557 18 O 4.492146 5.339728 4.380001 4.380001 5.339728 19 O 6.006618 6.978503 5.447601 5.447602 6.978503 11 12 13 14 15 11 C 0.000000 12 C 2.573001 0.000000 13 H 1.101893 3.609265 0.000000 14 H 1.105421 2.906213 1.744681 0.000000 15 H 3.609265 1.101893 4.590991 3.991725 0.000000 16 H 2.906213 1.105421 3.991725 2.807663 1.744681 17 S 1.800760 1.800760 2.475879 2.445449 2.475878 18 O 2.680391 2.680391 2.985597 3.617987 2.985597 19 O 2.694804 2.694804 3.192390 2.886775 3.192389 16 17 18 19 16 H 0.000000 17 S 2.445449 0.000000 18 O 3.617987 1.445606 0.000000 19 O 2.886775 1.441558 2.463628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842376 0.7495388 0.6772133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290231709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834033139389E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.001620397 -0.000017995 -0.003076899 2 6 0.000192641 0.000035145 0.000335403 3 6 -0.000780007 0.000072893 0.003446377 4 6 -0.000780007 -0.000072890 0.003446378 5 6 0.000192637 -0.000035146 0.000335404 6 6 0.001620396 0.000017991 -0.003076898 7 1 0.000230074 -0.000010395 -0.000502845 8 1 0.000023129 0.000002149 0.000008489 9 1 0.000023129 -0.000002149 0.000008490 10 1 0.000230074 0.000010395 -0.000502844 11 6 -0.000165020 -0.001768916 0.003942520 12 6 -0.000165018 0.001768924 0.003942519 13 1 0.000033873 0.000071384 0.000730422 14 1 0.000132113 -0.000609581 0.000427231 15 1 0.000033874 -0.000071383 0.000730421 16 1 0.000132113 0.000609581 0.000427231 17 16 -0.002233408 0.000000010 -0.003384260 18 8 -0.000381454 -0.000000003 -0.001804416 19 8 0.000040465 -0.000000014 -0.005432724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432724 RMS 0.001561965 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 = 0.006618558 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 2.929021 0.697794 0.357504 2 6 0 1.818716 1.415168 -0.114939 3 6 0 0.686987 0.712951 -0.513645 4 6 0 0.686987 -0.712951 -0.513645 5 6 0 1.818716 -1.415168 -0.114938 6 6 0 2.929021 -0.697794 0.357504 7 1 0 3.791440 1.240888 0.742856 8 1 0 1.827485 2.503087 -0.116449 9 1 0 1.827485 -2.503087 -0.116447 10 1 0 3.791440 -1.240887 0.742856 11 6 0 -0.683077 -1.291342 -0.675884 12 6 0 -0.683077 1.291342 -0.675885 13 1 0 -0.790420 -2.294816 -0.232283 14 1 0 -0.974208 -1.424779 -1.733637 15 1 0 -0.790420 2.294816 -0.232284 16 1 0 -0.974208 1.424778 -1.733637 17 16 0 -1.628053 0.000000 0.145069 18 8 0 -1.350937 0.000000 1.563901 19 8 0 -3.010212 0.000000 -0.264178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405379 1.390283 0.000000 4 C 2.788516 2.443086 1.425902 0.000000 5 C 2.433225 2.830336 2.443086 1.390283 0.000000 6 C 1.395588 2.433225 2.788516 2.405379 1.403782 7 H 1.089593 2.158199 3.390449 3.877359 3.417906 8 H 2.167278 1.087955 2.159418 3.435317 3.918265 9 H 3.418135 3.918265 3.435317 2.159418 1.087955 10 H 2.156559 3.417906 3.877359 3.390449 2.158199 11 C 4.251094 3.728113 2.433226 1.495972 2.566897 12 C 3.803609 2.566897 1.495972 2.433226 3.728113 13 H 4.810177 4.537107 3.362820 2.182702 2.755928 14 H 4.910538 4.299524 2.969485 2.180515 3.228111 15 H 4.090546 2.755928 2.182702 3.362820 4.537107 16 H 4.487380 3.228111 2.180515 2.969485 4.299524 17 S 4.615081 3.735040 2.510302 2.510302 3.735040 18 O 4.501150 3.855892 2.996270 2.996270 3.855892 19 O 6.012311 5.034234 3.773567 3.773567 5.034235 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487704 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 C 3.803609 5.333508 4.584057 2.843275 4.694323 12 C 4.251094 4.694323 2.843275 4.584057 5.333508 13 H 4.090546 5.869032 5.466874 2.628729 4.801573 14 H 4.487380 5.995848 5.088508 3.409917 5.373847 15 H 4.810177 4.801573 2.628729 5.466874 5.869032 16 H 4.910538 5.373847 3.409917 5.088508 5.995848 17 S 4.615081 5.591785 4.274877 4.274878 5.591785 18 O 4.501150 5.353313 4.380797 4.380797 5.353313 19 O 6.012311 6.986872 5.448906 5.448906 6.986873 11 12 13 14 15 11 C 0.000000 12 C 2.582684 0.000000 13 H 1.102390 3.615084 0.000000 14 H 1.105171 2.929319 1.744937 0.000000 15 H 3.615084 1.102390 4.589631 4.015374 0.000000 16 H 2.929319 1.105171 4.015374 2.849558 1.744937 17 S 1.798474 1.798474 2.471883 2.446844 2.471883 18 O 2.670251 2.670251 2.967598 3.611880 2.967598 19 O 2.693070 2.693069 3.192910 2.886974 3.192910 16 17 18 19 16 H 0.000000 17 S 2.446844 0.000000 18 O 3.611880 1.445641 0.000000 19 O 2.886973 1.441473 2.468818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918926 0.7493132 0.6756500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470546403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842184738287E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.001710868 -0.000010856 -0.002943590 2 6 0.000348613 -0.000008135 0.000342754 3 6 -0.000492221 0.000054971 0.002996235 4 6 -0.000492223 -0.000054968 0.002996235 5 6 0.000348610 0.000008135 0.000342756 6 6 0.001710868 0.000010852 -0.002943590 7 1 0.000225166 -0.000009586 -0.000480536 8 1 0.000028313 -0.000000919 0.000029618 9 1 0.000028313 0.000000919 0.000029618 10 1 0.000225166 0.000009585 -0.000480537 11 6 -0.000031530 -0.001344912 0.003401575 12 6 -0.000031529 0.001344920 0.003401574 13 1 0.000032376 0.000068466 0.000597210 14 1 0.000121870 -0.000476854 0.000368815 15 1 0.000032377 -0.000068465 0.000597210 16 1 0.000121870 0.000476855 0.000368814 17 16 -0.002376409 0.000000005 -0.002471200 18 8 -0.001481539 -0.000000001 -0.001140093 19 8 -0.000028959 -0.000000011 -0.005012869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012869 RMS 0.001397335 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 = 0.006471578 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 2.935290 0.697705 0.347177 2 6 0 1.820161 1.415180 -0.113776 3 6 0 0.685582 0.713060 -0.503560 4 6 0 0.685582 -0.713060 -0.503560 5 6 0 1.820161 -1.415180 -0.113775 6 6 0 2.935290 -0.697705 0.347177 7 1 0 3.801801 1.240836 0.723185 8 1 0 1.828817 2.503111 -0.114961 9 1 0 1.828817 -2.503111 -0.114959 10 1 0 3.801801 -1.240835 0.723186 11 6 0 -0.682950 -1.295396 -0.664373 12 6 0 -0.682950 1.295396 -0.664374 13 1 0 -0.789154 -2.293835 -0.208271 14 1 0 -0.969768 -1.443029 -1.721221 15 1 0 -0.789155 2.293835 -0.208272 16 1 0 -0.969768 1.443028 -1.721221 17 16 0 -1.631266 0.000000 0.142268 18 8 0 -1.356225 0.000000 1.561553 19 8 0 -3.010352 0.000000 -0.277184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426120 0.000000 5 C 2.433162 2.830361 2.443073 1.390026 0.000000 6 C 1.395410 2.433162 2.788404 2.405239 1.403838 7 H 1.089594 2.158193 3.390320 3.877297 3.417868 8 H 2.167336 1.087966 2.159231 3.435368 3.918301 9 H 3.418051 3.918301 3.435368 2.159231 1.087966 10 H 2.156424 3.417868 3.877297 3.390320 2.158193 11 C 4.252922 3.730408 2.435700 1.495946 2.565749 12 C 3.804225 2.565749 1.495946 2.435700 3.730408 13 H 4.809296 4.535885 3.362062 2.181947 2.754903 14 H 4.910244 4.305455 2.978524 2.180765 3.219994 15 H 4.089944 2.754903 2.181947 3.362062 4.535885 16 H 4.481435 3.219994 2.180765 2.978524 4.305455 17 S 4.624091 3.739069 2.508652 2.508652 3.739069 18 O 4.514267 3.859908 2.990338 2.990338 3.859908 19 O 6.018911 5.036198 3.770893 3.770893 5.036198 6 7 8 9 10 6 C 0.000000 7 H 2.156424 0.000000 8 H 3.418051 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314196 2.487668 0.000000 11 C 3.804225 5.335801 4.586881 2.840669 4.694814 12 C 4.252922 4.694814 2.840669 4.586881 5.335801 13 H 4.089944 5.868423 5.465636 2.627980 4.801384 14 H 4.481435 5.995509 5.097467 3.396458 5.365061 15 H 4.809296 4.801384 2.627980 5.465636 5.868422 16 H 4.910244 5.365061 3.396458 5.097467 5.995509 17 S 4.624091 5.603156 4.278306 4.278306 5.603156 18 O 4.514267 5.371012 4.384148 4.384148 5.371012 19 O 6.018911 6.996131 5.450636 5.450637 6.996131 11 12 13 14 15 11 C 0.000000 12 C 2.590792 0.000000 13 H 1.102810 3.619653 0.000000 14 H 1.104983 2.949264 1.745139 0.000000 15 H 3.619653 1.102810 4.587670 4.035566 0.000000 16 H 2.949264 1.104983 4.035566 2.886057 1.745139 17 S 1.796670 1.796670 2.468544 2.447959 2.468544 18 O 2.661973 2.661973 2.952207 3.606700 2.952207 19 O 2.691611 2.691611 3.193767 2.886444 3.193767 16 17 18 19 16 H 0.000000 17 S 2.447959 0.000000 18 O 3.606700 1.445689 0.000000 19 O 2.886444 1.441464 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991938 0.7485500 0.6738213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309190927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849502822711E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.001744872 -0.000005184 -0.002814857 2 6 0.000472300 -0.000033182 0.000313318 3 6 -0.000271428 0.000040980 0.002646774 4 6 -0.000271429 -0.000040977 0.002646774 5 6 0.000472298 0.000033181 0.000313318 6 6 0.001744870 0.000005180 -0.002814856 7 1 0.000216798 -0.000009053 -0.000457565 8 1 0.000034855 -0.000002910 0.000038195 9 1 0.000034854 0.000002910 0.000038195 10 1 0.000216798 0.000009052 -0.000457565 11 6 0.000068040 -0.001004830 0.002975856 12 6 0.000068041 0.001004835 0.002975856 13 1 0.000029792 0.000061579 0.000493151 14 1 0.000112016 -0.000371545 0.000317229 15 1 0.000029792 -0.000061578 0.000493151 16 1 0.000112016 0.000371545 0.000317229 17 16 -0.002392935 0.000000005 -0.001765368 18 8 -0.002389514 0.000000000 -0.000620387 19 8 -0.000032036 -0.000000010 -0.004638449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638449 RMS 0.001287268 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 = 0.005933962 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 2.942143 0.697627 0.336457 2 6 0 1.822137 1.415128 -0.112678 3 6 0 0.684790 0.713134 -0.493809 4 6 0 0.684790 -0.713134 -0.493809 5 6 0 1.822137 -1.415128 -0.112677 6 6 0 2.942143 -0.697626 0.336458 7 1 0 3.812691 1.240823 0.702915 8 1 0 1.830554 2.503075 -0.113168 9 1 0 1.830554 -2.503075 -0.113166 10 1 0 3.812691 -1.240822 0.702916 11 6 0 -0.682485 -1.298679 -0.653354 12 6 0 -0.682485 1.298679 -0.653354 13 1 0 -0.787863 -2.292656 -0.186597 14 1 0 -0.965233 -1.458564 -1.709390 15 1 0 -0.787863 2.292656 -0.186598 16 1 0 -0.965233 1.458563 -1.709391 17 16 0 -1.634718 0.000000 0.140124 18 8 0 -1.364295 0.000000 1.560338 19 8 0 -3.010466 0.000000 -0.290305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788410 2.443014 1.426268 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395253 2.433077 2.788410 2.405249 1.403903 7 H 1.089590 2.158212 3.390335 3.877352 3.417831 8 H 2.167357 1.087980 2.159063 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159063 1.087980 10 H 2.156323 3.417831 3.877352 3.390335 2.158212 11 C 4.254749 3.732319 2.437680 1.495914 2.564960 12 C 3.805117 2.564960 1.495914 2.437680 3.732319 13 H 4.809191 4.534890 3.361229 2.181279 2.754564 14 H 4.909403 4.310108 2.986049 2.180798 3.212603 15 H 4.090312 2.754564 2.181279 3.361229 4.534890 16 H 4.475725 3.212603 2.180798 2.986049 4.310108 17 S 4.633884 3.743840 2.508097 2.508097 3.743840 18 O 4.531002 3.867159 2.987780 2.987780 3.867159 19 O 6.026032 5.038669 3.768938 3.768938 5.038670 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417935 2.487597 0.000000 9 H 2.167357 4.314119 5.006150 0.000000 10 H 1.089590 2.481645 4.314119 2.487597 0.000000 11 C 3.805117 5.338084 4.589172 2.838615 4.695681 12 C 4.254749 4.695681 2.838615 4.589172 5.338084 13 H 4.090312 5.868714 5.464479 2.627884 4.802363 14 H 4.475725 5.994536 5.104795 3.384577 5.356790 15 H 4.809191 4.802363 2.627884 5.464479 5.868714 16 H 4.909403 5.356790 3.384577 5.104795 5.994536 17 S 4.633884 5.615215 4.282248 4.282248 5.615215 18 O 4.531002 5.392217 4.390110 4.390110 5.392217 19 O 6.026032 7.005826 5.452727 5.452727 7.005826 11 12 13 14 15 11 C 0.000000 12 C 2.597358 0.000000 13 H 1.103158 3.623072 0.000000 14 H 1.104864 2.966066 1.745299 0.000000 15 H 3.623072 1.103158 4.585312 4.052407 0.000000 16 H 2.966066 1.104864 4.052407 2.917127 1.745299 17 S 1.795250 1.795250 2.465802 2.448739 2.465802 18 O 2.655535 2.655535 2.939444 3.602469 2.939444 19 O 2.690329 2.690329 3.194838 2.885167 3.194838 16 17 18 19 16 H 0.000000 17 S 2.448739 0.000000 18 O 3.602469 1.445730 0.000000 19 O 2.885167 1.441510 2.476844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060370 0.7473368 0.6718009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856245990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243237687E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.001736513 -0.000000912 -0.002692507 2 6 0.000563799 -0.000045793 0.000262652 3 6 -0.000108641 0.000029932 0.002377852 4 6 -0.000108641 -0.000029929 0.002377851 5 6 0.000563797 0.000045793 0.000262652 6 6 0.001736513 0.000000909 -0.002692508 7 1 0.000206785 -0.000008594 -0.000434888 8 1 0.000041275 -0.000004033 0.000038325 9 1 0.000041274 0.000004033 0.000038325 10 1 0.000206785 0.000008593 -0.000434889 11 6 0.000141625 -0.000748992 0.002653353 12 6 0.000141626 0.000748997 0.002653353 13 1 0.000027780 0.000053537 0.000415292 14 1 0.000103165 -0.000292373 0.000275085 15 1 0.000027780 -0.000053536 0.000415292 16 1 0.000103165 0.000292374 0.000275085 17 16 -0.002344105 0.000000003 -0.001228607 18 8 -0.003082713 0.000000001 -0.000234366 19 8 0.000002217 -0.000000008 -0.004327351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327351 RMS 0.001216400 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 = 0.005223961 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 2.949327 0.697559 0.325559 2 6 0 1.824551 1.415037 -0.111743 3 6 0 0.684514 0.713177 -0.484430 4 6 0 0.684514 -0.713177 -0.484430 5 6 0 1.824551 -1.415037 -0.111742 6 6 0 2.949328 -0.697559 0.325559 7 1 0 3.823777 1.240834 0.682470 8 1 0 1.832686 2.503002 -0.111388 9 1 0 1.832686 -2.503002 -0.111387 10 1 0 3.823777 -1.240834 0.682471 11 6 0 -0.681739 -1.301296 -0.642819 12 6 0 -0.681739 1.301296 -0.642819 13 1 0 -0.786546 -2.291363 -0.167031 14 1 0 -0.960691 -1.471704 -1.698162 15 1 0 -0.786546 2.291363 -0.167033 16 1 0 -0.960691 1.471703 -1.698162 17 16 0 -1.638278 0.000000 0.138560 18 8 0 -1.374697 0.000000 1.560083 19 8 0 -3.010458 0.000000 -0.303384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 1.089585 2.158246 3.390435 3.877472 3.417796 8 H 2.167356 1.087995 2.158919 3.435297 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 C 4.256503 3.733898 2.439228 1.495867 2.564463 12 C 3.806166 2.564463 1.495867 2.439228 3.733898 13 H 4.809684 4.534125 3.360360 2.180695 2.754784 14 H 4.908095 4.313649 2.992248 2.180644 3.205856 15 H 4.091407 2.754784 2.180695 3.360360 4.534125 16 H 4.470234 3.205856 2.180644 2.992248 4.313649 17 S 4.644102 3.749155 2.508406 2.508406 3.749155 18 O 4.550585 3.877179 2.988144 2.988144 3.877179 19 O 6.033341 5.041465 3.767522 3.767522 5.041465 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417806 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487513 0.000000 11 C 3.806166 5.340270 4.591016 2.837049 4.696778 12 C 4.256503 4.696778 2.837049 4.591016 5.340270 13 H 4.091407 5.869681 5.463461 2.628358 4.804201 14 H 4.470234 5.993030 5.110684 3.374075 5.349004 15 H 4.809684 4.804201 2.628358 5.463461 5.869681 16 H 4.908095 5.349004 3.374075 5.110684 5.993030 17 S 4.644102 5.627571 4.286617 4.286617 5.627571 18 O 4.550585 5.416088 4.398424 4.398424 5.416088 19 O 6.033341 7.015579 5.455082 5.455083 7.015579 11 12 13 14 15 11 C 0.000000 12 C 2.602592 0.000000 13 H 1.103445 3.625543 0.000000 14 H 1.104808 2.980116 1.745431 0.000000 15 H 3.625543 1.103445 4.582727 4.066369 0.000000 16 H 2.980115 1.104808 4.066369 2.943407 1.745431 17 S 1.794127 1.794127 2.463570 2.449201 2.463570 18 O 2.650724 2.650724 2.929026 3.599093 2.929026 19 O 2.689149 2.689149 3.196048 2.883204 3.196048 16 17 18 19 16 H 0.000000 17 S 2.449201 0.000000 18 O 3.599093 1.445753 0.000000 19 O 2.883203 1.441594 2.479561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123766 0.7457838 0.6696619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175574353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588174670E-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=1.15D-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 0.001700031 0.000002219 -0.002578006 2 6 0.000626635 -0.000051132 0.000203620 3 6 0.000007483 0.000021233 0.002169247 4 6 0.000007483 -0.000021230 0.002169246 5 6 0.000626634 0.000051132 0.000203619 6 6 0.001700029 -0.000002223 -0.002578005 7 1 0.000196293 -0.000008092 -0.000413170 8 1 0.000046663 -0.000004540 0.000033799 9 1 0.000046663 0.000004540 0.000033799 10 1 0.000196292 0.000008092 -0.000413170 11 6 0.000193939 -0.000564894 0.002416428 12 6 0.000193939 0.000564897 0.002416429 13 1 0.000026675 0.000046551 0.000358940 14 1 0.000095437 -0.000235236 0.000243152 15 1 0.000026675 -0.000046550 0.000358940 16 1 0.000095437 0.000235236 0.000243152 17 16 -0.002265563 0.000000002 -0.000827793 18 8 -0.003576013 0.000000001 0.000038231 19 8 0.000055269 -0.000000007 -0.004078457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078457 RMS 0.001169270 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 = 0.004583277 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 2.956649 0.697503 0.314628 2 6 0 1.827298 1.414926 -0.111020 3 6 0 0.684643 0.713193 -0.475416 4 6 0 0.684643 -0.713193 -0.475415 5 6 0 1.827298 -1.414926 -0.111019 6 6 0 2.956649 -0.697503 0.314628 7 1 0 3.834820 1.240861 0.662131 8 1 0 1.835160 2.502907 -0.109820 9 1 0 1.835160 -2.502907 -0.109819 10 1 0 3.834820 -1.240860 0.662131 11 6 0 -0.680774 -1.303390 -0.632685 12 6 0 -0.680774 1.303390 -0.632686 13 1 0 -0.785190 -2.290008 -0.149152 14 1 0 -0.956208 -1.482941 -1.687435 15 1 0 -0.785190 2.290007 -0.149153 16 1 0 -0.956208 1.482940 -1.687435 17 16 0 -1.641863 0.000000 0.137475 18 8 0 -1.386905 0.000000 1.560572 19 8 0 -3.010272 0.000000 -0.316357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405499 1.389559 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389559 0.000000 6 C 1.395006 2.432893 2.788592 2.405499 1.404032 7 H 1.089578 2.158288 3.390584 3.877622 3.417764 8 H 2.167343 1.088010 2.158802 3.435207 3.917841 9 H 3.417677 3.917841 3.435207 2.158802 1.088010 10 H 2.156199 3.417764 3.877622 3.390584 2.158288 11 C 4.258148 3.735211 2.440432 1.495804 2.564176 12 C 3.807276 2.564176 1.495804 2.440432 3.735211 13 H 4.810579 4.533551 3.359475 2.180184 2.755415 14 H 4.906428 4.316320 2.997396 2.180342 3.199627 15 H 4.092985 2.755415 2.180184 3.359475 4.533551 16 H 4.464932 3.199627 2.180342 2.997396 4.316320 17 S 4.654482 3.754842 2.509364 2.509364 3.754842 18 O 4.572237 3.889388 2.990853 2.990853 3.889388 19 O 6.040596 5.044428 3.766476 3.766476 5.044429 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313971 5.005814 0.000000 10 H 1.089578 2.481721 4.313971 2.487430 0.000000 11 C 3.807276 5.342317 4.592517 2.835869 4.697984 12 C 4.258148 4.697984 2.835869 4.592517 5.342317 13 H 4.092985 5.871091 5.462583 2.629279 4.806598 14 H 4.464932 5.991118 5.115426 3.364660 5.341630 15 H 4.810579 4.806598 2.629279 5.462583 5.871091 16 H 4.906428 5.341630 3.364660 5.115426 5.991118 17 S 4.654482 5.639952 4.291315 4.291315 5.639952 18 O 4.572237 5.441815 4.408679 4.408679 5.441815 19 O 6.040596 7.025131 5.457601 5.457601 7.025131 11 12 13 14 15 11 C 0.000000 12 C 2.606780 0.000000 13 H 1.103685 3.627287 0.000000 14 H 1.104807 2.991989 1.745542 0.000000 15 H 3.627287 1.103685 4.580015 4.078075 0.000000 16 H 2.991989 1.104807 4.078075 2.965881 1.745542 17 S 1.793227 1.793227 2.461743 2.449394 2.461743 18 O 2.647230 2.647230 2.920506 3.596410 2.920506 19 O 2.688020 2.688019 3.197355 2.880651 3.197355 16 17 18 19 16 H 0.000000 17 S 2.449394 0.000000 18 O 3.596410 1.445756 0.000000 19 O 2.880650 1.441703 2.481569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182292 0.7439953 0.6674621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329948302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868651147240E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 0.001646505 0.000004483 -0.002472008 2 6 0.000665956 -0.000052787 0.000144786 3 6 0.000088274 0.000014497 0.002004223 4 6 0.000088273 -0.000014494 0.002004223 5 6 0.000665955 0.000052787 0.000144786 6 6 0.001646505 -0.000004486 -0.002472008 7 1 0.000185854 -0.000007556 -0.000392865 8 1 0.000050678 -0.000004684 0.000027302 9 1 0.000050678 0.000004684 0.000027302 10 1 0.000185854 0.000007556 -0.000392866 11 6 0.000229474 -0.000436360 0.002245087 12 6 0.000229474 0.000436364 0.002245088 13 1 0.000026336 0.000041426 0.000319032 14 1 0.000088704 -0.000195163 0.000220277 15 1 0.000026336 -0.000041426 0.000319032 16 1 0.000088704 0.000195164 0.000220277 17 16 -0.002175716 0.000000001 -0.000532682 18 8 -0.003904211 0.000000001 0.000221774 19 8 0.000116369 -0.000000006 -0.003880762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904211 RMS 0.001134470 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 = 0.004116754 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 = 7.32416 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963979 0.697457 0.303744 2 6 0 1.830284 1.414804 -0.110522 3 6 0 0.685077 0.713188 -0.466731 4 6 0 0.685077 -0.713188 -0.466730 5 6 0 1.830285 -1.414804 -0.110521 6 6 0 2.963979 -0.697457 0.303744 7 1 0 3.845679 1.240896 0.642040 8 1 0 1.837908 2.502800 -0.108555 9 1 0 1.837908 -2.502800 -0.108554 10 1 0 3.845679 -1.240896 0.642041 11 6 0 -0.679647 -1.305098 -0.622843 12 6 0 -0.679647 1.305098 -0.622844 13 1 0 -0.783779 -2.288609 -0.132499 14 1 0 -0.951824 -1.492779 -1.677062 15 1 0 -0.783779 2.288609 -0.132500 16 1 0 -0.951824 1.492778 -1.677063 17 16 0 -1.645425 0.000000 0.136767 18 8 0 -1.400450 0.000000 1.561602 19 8 0 -3.009875 0.000000 -0.329221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389478 0.000000 4 C 2.788718 2.442691 1.426376 0.000000 5 C 2.432802 2.829609 2.442691 1.389478 0.000000 6 C 1.394914 2.432802 2.788718 2.405675 1.404090 7 H 1.089571 2.158335 3.390760 3.877786 3.417734 8 H 2.167323 1.088024 2.158707 3.435096 3.917612 9 H 3.417553 3.917612 3.435096 2.158707 1.088024 10 H 2.156166 3.417734 3.877786 3.390760 2.158335 11 C 4.259672 3.736322 2.441377 1.495727 2.564033 12 C 3.808386 2.564033 1.495727 2.441377 3.736322 13 H 4.811714 4.533110 3.358576 2.179724 2.756328 14 H 4.904513 4.318358 3.001773 2.179934 3.193784 15 H 4.094846 2.756328 2.179724 3.358576 4.533109 16 H 4.459781 3.193784 2.179934 3.001773 4.318358 17 S 4.664861 3.760768 2.510794 2.510794 3.760768 18 O 4.595312 3.903244 2.995362 2.995362 3.903244 19 O 6.047646 5.047439 3.765662 3.765662 5.047439 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417553 2.487356 0.000000 9 H 2.167323 4.313907 5.005599 0.000000 10 H 1.089571 2.481792 4.313907 2.487356 0.000000 11 C 3.808386 5.344211 4.593763 2.834972 4.699215 12 C 4.259671 4.699215 2.834971 4.593763 5.344211 13 H 4.094846 5.872750 5.461814 2.630531 4.809313 14 H 4.459781 5.988928 5.119323 3.356034 5.334578 15 H 4.811714 4.809313 2.630531 5.461814 5.872750 16 H 4.904513 5.334578 3.356034 5.119323 5.988928 17 S 4.664861 5.652198 4.296253 4.296253 5.652198 18 O 4.595312 5.468755 4.420451 4.420451 5.468755 19 O 6.047646 7.034329 5.460192 5.460192 7.034329 11 12 13 14 15 11 C 0.000000 12 C 2.610196 0.000000 13 H 1.103891 3.628500 0.000000 14 H 1.104845 3.002262 1.745641 0.000000 15 H 3.628500 1.103891 4.577218 4.088131 0.000000 16 H 3.002262 1.104845 4.088131 2.985558 1.745640 17 S 1.792489 1.792489 2.460218 2.449378 2.460218 18 O 2.644738 2.644738 2.913416 3.594246 2.913416 19 O 2.686905 2.686905 3.198740 2.877610 3.198739 16 17 18 19 16 H 0.000000 17 S 2.449378 0.000000 18 O 3.594246 1.445741 0.000000 19 O 2.877610 1.441828 2.483034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236461 0.7420551 0.6652415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371574324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496506648E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 0.001583461 0.000006147 -0.002374396 2 6 0.000687045 -0.000052799 0.000090816 3 6 0.000143364 0.000009360 0.001870360 4 6 0.000143363 -0.000009358 0.001870360 5 6 0.000687044 0.000052799 0.000090815 6 6 0.001583461 -0.000006150 -0.002374395 7 1 0.000175673 -0.000007032 -0.000374186 8 1 0.000053336 -0.000004654 0.000020430 9 1 0.000053336 0.000004654 0.000020430 10 1 0.000175673 0.000007032 -0.000374186 11 6 0.000252417 -0.000348356 0.002121135 12 6 0.000252417 0.000348359 0.002121135 13 1 0.000026506 0.000038049 0.000291091 14 1 0.000082775 -0.000167586 0.000204427 15 1 0.000026506 -0.000038048 0.000291091 16 1 0.000082775 0.000167586 0.000204427 17 16 -0.002083104 0.000000001 -0.000317444 18 8 -0.004105840 0.000000001 0.000339077 19 8 0.000179792 -0.000000005 -0.003720986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105840 RMS 0.001105246 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 = 0.003814662 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 = 7.56841 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971240 0.697420 0.292940 2 6 0 1.833437 1.414676 -0.110241 3 6 0 0.685735 0.713166 -0.458329 4 6 0 0.685735 -0.713166 -0.458329 5 6 0 1.833437 -1.414676 -0.110240 6 6 0 2.971240 -0.697419 0.292941 7 1 0 3.856279 1.240937 0.622249 8 1 0 1.840863 2.502684 -0.107618 9 1 0 1.840863 -2.502684 -0.107617 10 1 0 3.856279 -1.240937 0.622250 11 6 0 -0.678401 -1.306535 -0.613184 12 6 0 -0.678401 1.306535 -0.613185 13 1 0 -0.782300 -2.287172 -0.116669 14 1 0 -0.947562 -1.501651 -1.666900 15 1 0 -0.782300 2.287172 -0.116670 16 1 0 -0.947562 1.501650 -1.666901 17 16 0 -1.648939 0.000000 0.136350 18 8 0 -1.414964 0.000000 1.563003 19 8 0 -3.009250 0.000000 -0.341997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405865 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829353 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405865 1.404139 7 H 1.089564 2.158383 3.390951 3.877953 3.417706 8 H 2.167298 1.088037 2.158633 3.434969 3.917369 9 H 3.417435 3.917369 3.434969 2.158633 1.088037 10 H 2.156146 3.417706 3.877953 3.390951 2.158383 11 C 4.261077 3.737282 2.442138 1.495638 2.563977 12 C 3.809457 2.563977 1.495638 2.442138 3.737282 13 H 4.812965 4.532748 3.357661 2.179301 2.757421 14 H 4.902437 4.319966 3.005613 2.179452 3.188214 15 H 4.096847 2.757421 2.179301 3.357661 4.532748 16 H 4.454747 3.188214 2.179452 3.005613 4.319966 17 S 4.675143 3.766837 2.512558 2.512558 3.766837 18 O 4.619333 3.918311 3.001220 3.001220 3.918311 19 O 6.054403 5.050410 3.764977 3.764977 5.050410 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313851 5.005369 0.000000 10 H 1.089564 2.481874 4.313851 2.487291 0.000000 11 C 3.809457 5.345955 4.594828 2.834266 4.700417 12 C 4.261077 4.700417 2.834266 4.594828 5.345955 13 H 4.096847 5.874519 5.461116 2.632017 4.812175 14 H 4.454747 5.986558 5.122633 3.347946 5.327764 15 H 4.812965 4.812174 2.632016 5.461116 5.874519 16 H 4.902437 5.327764 3.347946 5.122633 5.986558 17 S 4.675143 5.664225 4.301356 4.301356 5.664225 18 O 4.619333 5.496448 4.433375 4.433375 5.496448 19 O 6.054403 7.043095 5.462779 5.462780 7.043095 11 12 13 14 15 11 C 0.000000 12 C 2.613070 0.000000 13 H 1.104070 3.629332 0.000000 14 H 1.104914 3.011423 1.745730 0.000000 15 H 3.629332 1.104070 4.574344 4.097036 0.000000 16 H 3.011423 1.104914 4.097036 3.003300 1.745730 17 S 1.791864 1.791864 2.458910 2.449203 2.458910 18 O 2.642981 2.642981 2.907356 3.592450 2.907356 19 O 2.685783 2.685783 3.200193 2.874175 3.200193 16 17 18 19 16 H 0.000000 17 S 2.449203 0.000000 18 O 3.592450 1.445712 0.000000 19 O 2.874175 1.441965 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286879 0.7400247 0.6630258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339945360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880159059002E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.001515727 0.000007375 -0.002284534 2 6 0.000694466 -0.000052162 0.000043665 3 6 0.000180167 0.000005503 0.001758935 4 6 0.000180167 -0.000005501 0.001758934 5 6 0.000694465 0.000052162 0.000043665 6 6 0.001515727 -0.000007377 -0.002284535 7 1 0.000165826 -0.000006557 -0.000357130 8 1 0.000054819 -0.000004552 0.000014001 9 1 0.000054819 0.000004552 0.000014001 10 1 0.000165826 0.000006556 -0.000357130 11 6 0.000266266 -0.000288793 0.002030008 12 6 0.000266266 0.000288796 0.002030008 13 1 0.000026945 0.000036004 0.000271556 14 1 0.000077490 -0.000148831 0.000193594 15 1 0.000026945 -0.000036004 0.000271556 16 1 0.000077490 0.000148831 0.000193594 17 16 -0.001991322 0.000000001 -0.000161348 18 8 -0.004214620 0.000000001 0.000408685 19 8 0.000242533 -0.000000004 -0.003587523 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214620 RMS 0.001078174 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 = 0.003630777 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 = 7.81269 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978387 0.697390 0.282225 2 6 0 1.836700 1.414544 -0.110156 3 6 0 0.686555 0.713130 -0.450167 4 6 0 0.686555 -0.713130 -0.450167 5 6 0 1.836700 -1.414544 -0.110155 6 6 0 2.978387 -0.697389 0.282226 7 1 0 3.866589 1.240981 0.602759 8 1 0 1.843968 2.502564 -0.106997 9 1 0 1.843968 -2.502564 -0.106996 10 1 0 3.866589 -1.240981 0.602760 11 6 0 -0.677069 -1.307787 -0.603622 12 6 0 -0.677069 1.307787 -0.603623 13 1 0 -0.780746 -2.285692 -0.101344 14 1 0 -0.943427 -1.509889 -1.656827 15 1 0 -0.780747 2.285692 -0.101345 16 1 0 -0.943428 1.509888 -1.656828 17 16 0 -1.652393 0.000000 0.136153 18 8 0 -1.430175 0.000000 1.564646 19 8 0 -3.008390 0.000000 -0.354714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788988 2.406063 1.404181 7 H 1.089558 2.158430 3.391149 3.878120 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917116 9 H 3.417324 3.917116 3.434830 2.158575 1.088049 10 H 2.156137 3.417676 3.878120 3.391149 2.158430 11 C 4.262372 3.738132 2.442770 1.495539 2.563970 12 C 3.810469 2.563970 1.495539 2.442770 3.738132 13 H 4.814248 4.532422 3.356722 2.178900 2.758623 14 H 4.900269 4.321297 3.009100 2.178921 3.182828 15 H 4.098892 2.758623 2.178900 3.356722 4.532422 16 H 4.449799 3.182828 2.178921 3.009100 4.321297 17 S 4.685276 3.772980 2.514559 2.514559 3.772980 18 O 4.643960 3.934255 3.008084 3.008084 3.934255 19 O 6.060821 5.053280 3.764344 3.764344 5.053280 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005128 0.000000 10 H 1.089558 2.481962 4.313801 2.487235 0.000000 11 C 3.810469 5.347560 4.595763 2.833683 4.701558 12 C 4.262372 4.701558 2.833683 4.595763 5.347560 13 H 4.098892 5.876301 5.460454 2.633665 4.815071 14 H 4.449799 5.984085 5.125556 3.340203 5.321118 15 H 4.814248 4.815071 2.633665 5.460454 5.876301 16 H 4.900269 5.321118 3.340203 5.125556 5.984085 17 S 4.685276 5.675995 4.306564 4.306564 5.675995 18 O 4.643960 5.524578 4.447159 4.447159 5.524578 19 O 6.060821 7.051392 5.465306 5.465307 7.051392 11 12 13 14 15 11 C 0.000000 12 C 2.615574 0.000000 13 H 1.104233 3.629893 0.000000 14 H 1.105004 3.019848 1.745813 0.000000 15 H 3.629893 1.104233 4.571384 4.105170 0.000000 16 H 3.019848 1.105004 4.105170 3.019777 1.745813 17 S 1.791321 1.791321 2.457755 2.448913 2.457755 18 O 2.641753 2.641753 2.902011 3.590902 2.902011 19 O 2.684645 2.684645 3.201715 2.870424 3.201715 16 17 18 19 16 H 0.000000 17 S 2.448913 0.000000 18 O 3.590902 1.445674 0.000000 19 O 2.870424 1.442109 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334106 0.7379472 0.6608307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263531762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657506609E-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=1.41D-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 0.001446265 0.000008337 -0.002201528 2 6 0.000691932 -0.000051302 0.000003755 3 6 0.000204125 0.000002634 0.001663939 4 6 0.000204125 -0.000002632 0.001663938 5 6 0.000691931 0.000051302 0.000003755 6 6 0.001446265 -0.000008340 -0.002201528 7 1 0.000156366 -0.000006143 -0.000341597 8 1 0.000055349 -0.000004438 0.000008349 9 1 0.000055349 0.000004438 0.000008349 10 1 0.000156366 0.000006143 -0.000341597 11 6 0.000273640 -0.000248753 0.001960901 12 6 0.000273640 0.000248755 0.001960902 13 1 0.000027495 0.000034908 0.000257751 14 1 0.000072723 -0.000136117 0.000186179 15 1 0.000027495 -0.000034908 0.000257751 16 1 0.000072723 0.000136117 0.000186179 17 16 -0.001901876 0.000000001 -0.000048573 18 8 -0.004257013 0.000000001 0.000444580 19 8 0.000303100 -0.000000004 -0.003471505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257013 RMS 0.001051726 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 = 0.003529146 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 2.985396 0.697366 0.271595 2 6 0 1.840030 1.414409 -0.110246 3 6 0 0.687495 0.713083 -0.442205 4 6 0 0.687495 -0.713083 -0.442205 5 6 0 1.840030 -1.414409 -0.110245 6 6 0 2.985396 -0.697366 0.271595 7 1 0 3.876599 1.241027 0.583545 8 1 0 1.847176 2.502440 -0.106662 9 1 0 1.847177 -2.502440 -0.106660 10 1 0 3.876599 -1.241027 0.583546 11 6 0 -0.675675 -1.308917 -0.594091 12 6 0 -0.675675 1.308917 -0.594091 13 1 0 -0.779116 -2.284162 -0.086290 14 1 0 -0.939421 -1.517738 -1.646752 15 1 0 -0.779116 2.284162 -0.086292 16 1 0 -0.939422 1.517737 -1.646753 17 16 0 -1.655783 0.000000 0.136123 18 8 0 -1.445888 0.000000 1.566435 19 8 0 -3.007293 0.000000 -0.367394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394732 2.432541 2.789126 2.406264 1.404214 7 H 1.089552 2.158476 3.391353 3.878285 3.417645 8 H 2.167237 1.088061 2.158530 3.434682 3.916857 9 H 3.417218 3.916857 3.434682 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391353 2.158476 11 C 4.263570 3.738901 2.443314 1.495433 2.563983 12 C 3.811410 2.563983 1.495433 2.443314 3.738901 13 H 4.815511 4.532100 3.355756 2.178511 2.759886 14 H 4.898054 4.322463 3.012366 2.178362 3.177559 15 H 4.100921 2.759886 2.178511 3.355756 4.532100 16 H 4.444914 3.177559 2.178362 3.012366 4.322463 17 S 4.695233 3.779148 2.516724 2.516724 3.779148 18 O 4.668962 3.950831 3.015699 3.015699 3.950831 19 O 6.066872 5.056008 3.763713 3.763713 5.056008 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167237 4.313756 5.004880 0.000000 10 H 1.089552 2.482054 4.313756 2.487188 0.000000 11 C 3.811410 5.349041 4.596609 2.833173 4.702620 12 C 4.263569 4.702620 2.833173 4.596609 5.349041 13 H 4.100921 5.878037 5.459797 2.635427 4.817935 14 H 4.444914 5.981560 5.128240 3.332664 5.314588 15 H 4.815511 4.817935 2.635427 5.459797 5.878037 16 H 4.898054 5.314588 3.332664 5.128240 5.981560 17 S 4.695233 5.687493 4.311830 4.311830 5.687493 18 O 4.668962 5.552934 4.461583 4.461583 5.552934 19 O 6.066872 7.059206 5.467729 5.467729 7.059206 11 12 13 14 15 11 C 0.000000 12 C 2.617834 0.000000 13 H 1.104384 3.630258 0.000000 14 H 1.105108 3.027810 1.745893 0.000000 15 H 3.630258 1.104384 4.568323 4.112807 0.000000 16 H 3.027810 1.105108 4.112807 3.035476 1.745893 17 S 1.790834 1.790834 2.456707 2.448540 2.456707 18 O 2.640902 2.640902 2.897151 3.589514 2.897151 19 O 2.683485 2.683485 3.203308 2.866422 3.203308 16 17 18 19 16 H 0.000000 17 S 2.448540 0.000000 18 O 3.589514 1.445630 0.000000 19 O 2.866422 1.442258 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378614 0.7358521 0.6586660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162417458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002245130E-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=3.76D-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 0.001376935 0.000009094 -0.002124444 2 6 0.000682252 -0.000050385 -0.000029323 3 6 0.000219092 0.000000530 0.001581220 4 6 0.000219091 -0.000000528 0.001581220 5 6 0.000682252 0.000050385 -0.000029323 6 6 0.001376935 -0.000009096 -0.002124445 7 1 0.000147311 -0.000005794 -0.000327407 8 1 0.000055142 -0.000004325 0.000003573 9 1 0.000055142 0.000004325 0.000003573 10 1 0.000147311 0.000005794 -0.000327408 11 6 0.000276481 -0.000221828 0.001906137 12 6 0.000276481 0.000221830 0.001906137 13 1 0.000028039 0.000034457 0.000247753 14 1 0.000068404 -0.000127463 0.000181015 15 1 0.000028039 -0.000034456 0.000247753 16 1 0.000068404 0.000127463 0.000181015 17 16 -0.001815287 0.000000000 0.000032714 18 8 -0.004252641 0.000000001 0.000456954 19 8 0.000360618 -0.000000003 -0.003366715 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252641 RMS 0.001025327 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 = 0.003483981 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 2.992254 0.697348 0.261038 2 6 0 1.843397 1.414271 -0.110488 3 6 0 0.688520 0.713027 -0.434410 4 6 0 0.688520 -0.713027 -0.434410 5 6 0 1.843397 -1.414271 -0.110487 6 6 0 2.992254 -0.697347 0.261038 7 1 0 3.886311 1.241074 0.564576 8 1 0 1.850450 2.502313 -0.106578 9 1 0 1.850450 -2.502313 -0.106576 10 1 0 3.886311 -1.241074 0.564577 11 6 0 -0.674236 -1.309970 -0.584544 12 6 0 -0.674236 1.309969 -0.584545 13 1 0 -0.777410 -2.282574 -0.071344 14 1 0 -0.935539 -1.525372 -1.636609 15 1 0 -0.777411 2.282574 -0.071345 16 1 0 -0.935539 1.525371 -1.636610 17 16 0 -1.659105 0.000000 0.136221 18 8 0 -1.461964 0.000000 1.568299 19 8 0 -3.005956 0.000000 -0.380053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406467 1.404238 7 H 1.089546 2.158520 3.391559 3.878447 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916593 9 H 3.417117 3.916593 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878447 3.391559 2.158520 11 C 4.264679 3.739612 2.443800 1.495321 2.563998 12 C 3.812279 2.563998 1.495321 2.443800 3.739611 13 H 4.816719 4.531758 3.354757 2.178129 2.761180 14 H 4.895825 4.323544 3.015506 2.177786 3.172361 15 H 4.102901 2.761180 2.178129 3.354757 4.531758 16 H 4.440073 3.172361 2.177786 3.015506 4.323544 17 S 4.704999 3.785307 2.519002 2.519002 3.785307 18 O 4.694176 3.967858 3.023877 3.023877 3.967858 19 O 6.072546 5.058562 3.763046 3.763046 5.058562 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004627 0.000000 10 H 1.089546 2.482148 4.313714 2.487147 0.000000 11 C 3.812279 5.350411 4.597390 2.832698 4.703596 12 C 4.264679 4.703596 2.832698 4.597390 5.350411 13 H 4.102901 5.879693 5.459125 2.637267 4.820728 14 H 4.440073 5.979020 5.130787 3.325229 5.308133 15 H 4.816719 4.820728 2.637267 5.459125 5.879693 16 H 4.895825 5.308133 3.325229 5.130787 5.979019 17 S 4.704999 5.698719 4.317117 4.317117 5.698719 18 O 4.694176 5.581377 4.476480 4.476480 5.581377 19 O 6.072546 7.066536 5.470013 5.470013 7.066536 11 12 13 14 15 11 C 0.000000 12 C 2.619939 0.000000 13 H 1.104527 3.630480 0.000000 14 H 1.105223 3.035503 1.745971 0.000000 15 H 3.630480 1.104527 4.565148 4.120134 0.000000 16 H 3.035503 1.105223 4.120134 3.050743 1.745971 17 S 1.790388 1.790388 2.455731 2.448108 2.455731 18 O 2.640316 2.640316 2.892609 3.588219 2.892609 19 O 2.682304 2.682304 3.204974 2.862223 3.204974 16 17 18 19 16 H 0.000000 17 S 2.448108 0.000000 18 O 3.588220 1.445584 0.000000 19 O 2.862223 1.442410 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420779 0.7337596 0.6565376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050630372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199491428E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.001308848 0.000009689 -0.002052395 2 6 0.000667547 -0.000049460 -0.000056314 3 6 0.000227780 -0.000000981 0.001507870 4 6 0.000227780 0.000000982 0.001507869 5 6 0.000667547 0.000049460 -0.000056315 6 6 0.001308848 -0.000009691 -0.002052394 7 1 0.000138670 -0.000005504 -0.000314380 8 1 0.000054383 -0.000004221 -0.000000362 9 1 0.000054383 0.000004221 -0.000000362 10 1 0.000138669 0.000005504 -0.000314380 11 6 0.000276164 -0.000203579 0.001860435 12 6 0.000276164 0.000203581 0.001860436 13 1 0.000028509 0.000034437 0.000240211 14 1 0.000064476 -0.000121472 0.000177296 15 1 0.000028509 -0.000034437 0.000240211 16 1 0.000064476 0.000121472 0.000177296 17 16 -0.001731747 0.000000000 0.000091144 18 8 -0.004215647 0.000000001 0.000453083 19 8 0.000414641 -0.000000003 -0.003268947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215647 RMS 0.000998831 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 = 0.003479528 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 2.998956 0.697334 0.250545 2 6 0 1.846776 1.414132 -0.110861 3 6 0 0.689608 0.712964 -0.426755 4 6 0 0.689608 -0.712965 -0.426754 5 6 0 1.846777 -1.414132 -0.110860 6 6 0 2.998956 -0.697333 0.250545 7 1 0 3.895733 1.241122 0.545819 8 1 0 1.853761 2.502185 -0.106711 9 1 0 1.853761 -2.502185 -0.106709 10 1 0 3.895733 -1.241121 0.545820 11 6 0 -0.672764 -1.310974 -0.574951 12 6 0 -0.672764 1.310974 -0.574951 13 1 0 -0.775632 -2.280923 -0.056392 14 1 0 -0.931772 -1.532908 -1.626353 15 1 0 -0.775632 2.280923 -0.056394 16 1 0 -0.931772 1.532907 -1.626354 17 16 0 -1.662360 0.000000 0.136416 18 8 0 -1.478305 0.000000 1.570186 19 8 0 -3.004382 0.000000 -0.392703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789402 2.442001 1.425929 0.000000 5 C 2.432369 2.828264 2.442001 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406671 1.404255 7 H 1.089541 2.158561 3.391767 3.878606 3.417576 8 H 2.167162 1.088083 2.158469 3.434365 3.916325 9 H 3.417019 3.916325 3.434365 2.158469 1.088083 10 H 2.156155 3.417576 3.878606 3.391767 2.158561 11 C 4.265710 3.740277 2.444248 1.495205 2.564002 12 C 3.813074 2.564002 1.495205 2.444248 3.740277 13 H 4.817856 4.531382 3.353723 2.177749 2.762484 14 H 4.893602 4.324591 3.018584 2.177204 3.167200 15 H 4.104812 2.762484 2.177749 3.353723 4.531382 16 H 4.435263 3.167200 2.177204 3.018584 4.324591 17 S 4.714570 3.791431 2.521355 2.521355 3.791431 18 O 4.719492 3.985205 3.032481 3.032481 3.985205 19 O 6.077838 5.060923 3.762319 3.762319 5.060923 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487112 0.000000 11 C 3.813074 5.351681 4.598126 2.832236 4.704484 12 C 4.265710 4.704484 2.832236 4.598126 5.351681 13 H 4.104812 5.881251 5.458420 2.639166 4.823432 14 H 4.435263 5.976485 5.133271 3.317832 5.301724 15 H 4.817856 4.823432 2.639166 5.458420 5.881251 16 H 4.893602 5.301724 3.317832 5.133271 5.976485 17 S 4.714570 5.709675 4.322400 4.322400 5.709675 18 O 4.719492 5.609812 4.491723 4.491723 5.609812 19 O 6.077838 7.073386 5.472136 5.472136 7.073386 11 12 13 14 15 11 C 0.000000 12 C 2.621948 0.000000 13 H 1.104665 3.630593 0.000000 14 H 1.105345 3.043057 1.746048 0.000000 15 H 3.630593 1.104665 4.561845 4.127282 0.000000 16 H 3.043057 1.105345 4.127282 3.065814 1.746048 17 S 1.789971 1.789971 2.454805 2.447635 2.454805 18 O 2.639917 2.639917 2.888273 3.586973 2.888273 19 O 2.681102 2.681102 3.206718 2.857869 3.206717 16 17 18 19 16 H 0.000000 17 S 2.447635 0.000000 18 O 3.586973 1.445536 0.000000 19 O 2.857869 1.442564 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460897 0.7316833 0.6544490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937925217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253373989E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.001242641 0.000010174 -0.001984590 2 6 0.000649410 -0.000048545 -0.000078059 3 6 0.000232080 -0.000002048 0.001441803 4 6 0.000232080 0.000002049 0.001441803 5 6 0.000649410 0.000048544 -0.000078059 6 6 0.001242641 -0.000010176 -0.001984591 7 1 0.000130437 -0.000005263 -0.000302341 8 1 0.000053221 -0.000004125 -0.000003545 9 1 0.000053221 0.000004125 -0.000003546 10 1 0.000130437 0.000005263 -0.000302342 11 6 0.000273649 -0.000190974 0.001820250 12 6 0.000273649 0.000190976 0.001820251 13 1 0.000028871 0.000034705 0.000234203 14 1 0.000060897 -0.000117186 0.000174475 15 1 0.000028871 -0.000034705 0.000234203 16 1 0.000060897 0.000117187 0.000174476 17 16 -0.001651311 0.000000000 0.000132973 18 8 -0.004156061 0.000000001 0.000438108 19 8 0.000464962 -0.000000003 -0.003175471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156061 RMS 0.000972265 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 = 0.003506272 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 3.005500 0.697324 0.240104 2 6 0 1.850152 1.413992 -0.111347 3 6 0 0.690743 0.712896 -0.419217 4 6 0 0.690743 -0.712896 -0.419217 5 6 0 1.850152 -1.413992 -0.111347 6 6 0 3.005500 -0.697323 0.240105 7 1 0 3.904874 1.241169 0.527244 8 1 0 1.857086 2.502054 -0.107028 9 1 0 1.857086 -2.502054 -0.107027 10 1 0 3.904874 -1.241169 0.527245 11 6 0 -0.671268 -1.311952 -0.565291 12 6 0 -0.671268 1.311951 -0.565291 13 1 0 -0.773786 -2.279201 -0.041363 14 1 0 -0.928112 -1.540425 -1.615956 15 1 0 -0.773786 2.279201 -0.041364 16 1 0 -0.928112 1.540424 -1.615957 17 16 0 -1.665547 0.000000 0.136685 18 8 0 -1.494841 0.000000 1.572059 19 8 0 -3.002572 0.000000 -0.405346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789539 2.441857 1.425793 0.000000 5 C 2.432283 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 1.089537 2.158599 3.391976 3.878762 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916054 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878762 3.391976 2.158599 11 C 4.266670 3.740908 2.444672 1.495085 2.563989 12 C 3.813798 2.563989 1.495085 2.444672 3.740908 13 H 4.818914 4.530963 3.352651 2.177368 2.763791 14 H 4.891399 4.325642 3.021644 2.176621 3.162054 15 H 4.106649 2.763791 2.177368 3.352651 4.530963 16 H 4.430473 3.162054 2.176621 3.021644 4.325642 17 S 4.723943 3.797504 2.523757 2.523757 3.797504 18 O 4.744832 4.002775 3.041411 3.041411 4.002775 19 O 6.082746 5.063076 3.761515 3.761515 5.063076 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487080 0.000000 9 H 2.167120 4.313636 5.004109 0.000000 10 H 1.089537 2.482338 4.313636 2.487080 0.000000 11 C 3.813798 5.352863 4.598828 2.831770 4.705287 12 C 4.266670 4.705287 2.831770 4.598828 5.352863 13 H 4.106649 5.882702 5.457674 2.641110 4.826043 14 H 4.430473 5.973971 5.135740 3.310427 5.295339 15 H 4.818914 4.826043 2.641110 5.457674 5.882702 16 H 4.891399 5.295339 3.310427 5.135740 5.973971 17 S 4.723943 5.720370 4.327657 4.327657 5.720370 18 O 4.744832 5.638179 4.507218 4.507218 5.638179 19 O 6.082746 7.079763 5.474079 5.474079 7.079763 11 12 13 14 15 11 C 0.000000 12 C 2.623903 0.000000 13 H 1.104800 3.630618 0.000000 14 H 1.105471 3.050559 1.746125 0.000000 15 H 3.630618 1.104800 4.558403 4.134332 0.000000 16 H 3.050559 1.105471 4.134332 3.080848 1.746125 17 S 1.789575 1.789575 2.453915 2.447135 2.453915 18 O 2.639650 2.639650 2.884061 3.585740 2.884061 19 O 2.679884 2.679884 3.208540 2.853396 3.208540 16 17 18 19 16 H 0.000000 17 S 2.447135 0.000000 18 O 3.585740 1.445489 0.000000 19 O 2.853396 1.442718 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499198 0.7296321 0.6524021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831065617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906166971048E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.001178667 0.000010557 -0.001920349 2 6 0.000628980 -0.000047637 -0.000095382 3 6 0.000233322 -0.000002763 0.001381503 4 6 0.000233322 0.000002764 0.001381502 5 6 0.000628980 0.000047637 -0.000095383 6 6 0.001178666 -0.000010559 -0.001920349 7 1 0.000122601 -0.000005065 -0.000291139 8 1 0.000051774 -0.000004035 -0.000006084 9 1 0.000051774 0.000004035 -0.000006084 10 1 0.000122601 0.000005065 -0.000291139 11 6 0.000269615 -0.000181968 0.001783255 12 6 0.000269615 0.000181970 0.001783256 13 1 0.000029111 0.000035157 0.000229110 14 1 0.000057622 -0.000113958 0.000172190 15 1 0.000029111 -0.000035157 0.000229110 16 1 0.000057623 0.000113958 0.000172190 17 16 -0.001573956 0.000000000 0.000162717 18 8 -0.004080940 0.000000001 0.000415652 19 8 0.000511513 -0.000000002 -0.003084577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080940 RMS 0.000945709 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 = 0.003555841 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 3.011886 0.697317 0.229708 2 6 0 1.853512 1.413850 -0.111931 3 6 0 0.691912 0.712824 -0.411781 4 6 0 0.691912 -0.712824 -0.411780 5 6 0 1.853512 -1.413850 -0.111930 6 6 0 3.011886 -0.697317 0.229708 7 1 0 3.913745 1.241217 0.508823 8 1 0 1.860407 2.501923 -0.107502 9 1 0 1.860407 -2.501923 -0.107501 10 1 0 3.913745 -1.241216 0.508823 11 6 0 -0.669754 -1.312914 -0.555552 12 6 0 -0.669754 1.312914 -0.555552 13 1 0 -0.771878 -2.277406 -0.026207 14 1 0 -0.924553 -1.547974 -1.605398 15 1 0 -0.771878 2.277406 -0.026209 16 1 0 -0.924553 1.547973 -1.605399 17 16 0 -1.668668 0.000000 0.137013 18 8 0 -1.511520 0.000000 1.573889 19 8 0 -3.000529 0.000000 -0.417986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441714 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 1.089532 2.158634 3.392184 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915782 9 H 3.416833 3.915782 3.434030 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392184 2.158634 11 C 4.267568 3.741512 2.445081 1.494963 2.563954 12 C 3.814456 2.563954 1.494963 2.445081 3.741512 13 H 4.819890 4.530495 3.351540 2.176985 2.765094 14 H 4.889222 4.326718 3.024713 2.176042 3.156909 15 H 4.108411 2.765094 2.176985 3.351540 4.530495 16 H 4.425696 3.156909 2.176042 3.024713 4.326718 17 S 4.733120 3.803510 2.526189 2.526189 3.803510 18 O 4.770145 4.020497 3.050593 3.050593 4.020497 19 O 6.087274 5.065013 3.760622 3.760622 5.065013 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003846 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 C 3.814456 5.353965 4.599505 2.831291 4.706007 12 C 4.267568 4.706007 2.831291 4.599505 5.353965 13 H 4.108411 5.884048 5.456878 2.643093 4.828561 14 H 4.425696 5.971485 5.138225 3.302986 5.288965 15 H 4.819890 4.828561 2.643093 5.456878 5.884048 16 H 4.889222 5.288965 3.302986 5.138225 5.971485 17 S 4.733120 5.730810 4.332871 4.332871 5.730810 18 O 4.770145 5.666435 4.522896 4.522896 5.666435 19 O 6.087274 7.085674 5.475831 5.475831 7.085674 11 12 13 14 15 11 C 0.000000 12 C 2.625829 0.000000 13 H 1.104933 3.630569 0.000000 14 H 1.105600 3.058068 1.746202 0.000000 15 H 3.630569 1.104933 4.554811 4.141338 0.000000 16 H 3.058068 1.105600 4.141338 3.095947 1.746202 17 S 1.789195 1.789195 2.453049 2.446615 2.453049 18 O 2.639476 2.639476 2.879923 3.584497 2.879923 19 O 2.678653 2.678653 3.210445 2.848833 3.210444 16 17 18 19 16 H 0.000000 17 S 2.446615 0.000000 18 O 3.584497 1.445444 0.000000 19 O 2.848833 1.442872 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535866 0.7276120 0.6503981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734725630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910942822835E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.001117077 0.000010867 -0.001859104 2 6 0.000607104 -0.000046738 -0.000109026 3 6 0.000232424 -0.000003211 0.001325835 4 6 0.000232423 0.000003212 0.001325835 5 6 0.000607104 0.000046738 -0.000109026 6 6 0.001117077 -0.000010868 -0.001859105 7 1 0.000115143 -0.000004900 -0.000280639 8 1 0.000050132 -0.000003951 -0.000008082 9 1 0.000050132 0.000003951 -0.000008082 10 1 0.000115143 0.000004900 -0.000280639 11 6 0.000264528 -0.000175204 0.001747961 12 6 0.000264528 0.000175205 0.001747961 13 1 0.000029228 0.000035726 0.000224529 14 1 0.000054619 -0.000111359 0.000170201 15 1 0.000029228 -0.000035726 0.000224529 16 1 0.000054619 0.000111359 0.000170201 17 16 -0.001499617 0.000000000 0.000183626 18 8 -0.003995228 0.000000001 0.000388258 19 8 0.000554336 -0.000000002 -0.002995235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995228 RMS 0.000919254 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 = 0.003627773 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 = 9.27848 # 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 3.018116 0.697313 0.219347 2 6 0 1.856845 1.413708 -0.112599 3 6 0 0.693107 0.712748 -0.404431 4 6 0 0.693107 -0.712748 -0.404430 5 6 0 1.856845 -1.413708 -0.112598 6 6 0 3.018116 -0.697313 0.219347 7 1 0 3.922355 1.241263 0.490533 8 1 0 1.863713 2.501791 -0.108109 9 1 0 1.863713 -2.501791 -0.108107 10 1 0 3.922355 -1.241263 0.490534 11 6 0 -0.668227 -1.313871 -0.545727 12 6 0 -0.668227 1.313871 -0.545728 13 1 0 -0.769912 -2.275531 -0.010899 14 1 0 -0.921085 -1.555589 -1.594668 15 1 0 -0.769912 2.275531 -0.010900 16 1 0 -0.921085 1.555588 -1.594669 17 16 0 -1.671723 0.000000 0.137386 18 8 0 -1.528307 0.000000 1.575655 19 8 0 -2.998256 0.000000 -0.430620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789809 2.441571 1.425496 0.000000 5 C 2.432108 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789809 2.407281 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915507 9 H 3.416744 3.915507 3.433859 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392393 2.158666 11 C 4.268410 3.742095 2.445482 1.494839 2.563894 12 C 3.815050 2.563894 1.494839 2.445482 3.742095 13 H 4.820785 4.529976 3.350389 2.176599 2.766394 14 H 4.887077 4.327833 3.027810 2.175468 3.151754 15 H 4.110103 2.766394 2.176599 3.350389 4.529976 16 H 4.420927 3.151754 2.175468 3.027810 4.327833 17 S 4.742104 3.809442 2.528635 2.528635 3.809442 18 O 4.795391 4.038319 3.059971 3.059971 4.038319 19 O 6.091423 5.066726 3.759635 3.759635 5.066726 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416744 2.487028 0.000000 9 H 2.167029 4.313564 5.003582 0.000000 10 H 1.089528 2.482526 4.313564 2.487028 0.000000 11 C 3.815050 5.354996 4.600164 2.830792 4.706649 12 C 4.268410 4.706649 2.830792 4.600164 5.354996 13 H 4.110103 5.885291 5.456028 2.645113 4.830995 14 H 4.420927 5.969033 5.140747 3.295491 5.282591 15 H 4.820785 4.830995 2.645113 5.456028 5.885291 16 H 4.887077 5.282591 3.295491 5.140747 5.969033 17 S 4.742104 5.741006 4.338033 4.338033 5.741006 18 O 4.795391 5.694553 4.538701 4.538701 5.694553 19 O 6.091423 7.091129 5.477382 5.477382 7.091129 11 12 13 14 15 11 C 0.000000 12 C 2.627742 0.000000 13 H 1.105066 3.630453 0.000000 14 H 1.105731 3.065618 1.746280 0.000000 15 H 3.630453 1.105066 4.551062 4.148331 0.000000 16 H 3.065618 1.105731 4.148331 3.111176 1.746280 17 S 1.788828 1.788828 2.452202 2.446083 2.452202 18 O 2.639366 2.639366 2.875823 3.583228 2.875823 19 O 2.677413 2.677413 3.212433 2.844205 3.212432 16 17 18 19 16 H 0.000000 17 S 2.446083 0.000000 18 O 3.583228 1.445401 0.000000 19 O 2.844205 1.443025 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571045 0.7256268 0.6484373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652127798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915583187109E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.001057913 0.000011114 -0.001800386 2 6 0.000584385 -0.000045845 -0.000119642 3 6 0.000230025 -0.000003455 0.001273942 4 6 0.000230025 0.000003456 0.001273941 5 6 0.000584385 0.000045845 -0.000119642 6 6 0.001057913 -0.000011115 -0.001800385 7 1 0.000108042 -0.000004763 -0.000270730 8 1 0.000048361 -0.000003871 -0.000009635 9 1 0.000048361 0.000003871 -0.000009635 10 1 0.000108042 0.000004763 -0.000270730 11 6 0.000258717 -0.000169792 0.001713443 12 6 0.000258717 0.000169793 0.001713444 13 1 0.000029231 0.000036363 0.000220203 14 1 0.000051852 -0.000109110 0.000168357 15 1 0.000029231 -0.000036363 0.000220203 16 1 0.000051852 0.000109110 0.000168357 17 16 -0.001428200 0.000000000 0.000198037 18 8 -0.003902378 0.000000001 0.000357727 19 8 0.000593524 -0.000000002 -0.002906869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902378 RMS 0.000892974 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 = 0.003716945 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 = 9.52278 # 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 3.024191 0.697311 0.209015 2 6 0 1.860145 1.413565 -0.113340 3 6 0 0.694321 0.712669 -0.397155 4 6 0 0.694321 -0.712670 -0.397155 5 6 0 1.860145 -1.413565 -0.113339 6 6 0 3.024191 -0.697311 0.209016 7 1 0 3.930713 1.241309 0.472356 8 1 0 1.866992 2.501658 -0.108828 9 1 0 1.866992 -2.501658 -0.108826 10 1 0 3.930713 -1.241309 0.472357 11 6 0 -0.666689 -1.314827 -0.535812 12 6 0 -0.666689 1.314827 -0.535813 13 1 0 -0.767895 -2.273575 0.004579 14 1 0 -0.917701 -1.563288 -1.583760 15 1 0 -0.767895 2.273575 0.004578 16 1 0 -0.917702 1.563287 -1.583761 17 16 0 -1.674713 0.000000 0.137796 18 8 0 -1.545173 0.000000 1.577340 19 8 0 -2.995754 0.000000 -0.443246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789943 2.407483 1.404257 7 H 1.089524 2.158695 3.392601 3.879216 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915232 9 H 3.416656 3.915232 3.433685 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392601 2.158695 11 C 4.269200 3.742659 2.445877 1.494713 2.563810 12 C 3.815586 2.563810 1.494713 2.445877 3.742659 13 H 4.821605 4.529404 3.349197 2.176210 2.767691 14 H 4.884964 4.328997 3.030945 2.174902 3.146583 15 H 4.111729 2.767691 2.176210 3.349197 4.529404 16 H 4.416161 3.146583 2.174902 3.030945 4.328997 17 S 4.750896 3.815292 2.531085 2.531085 3.815292 18 O 4.820544 4.056200 3.069505 3.069505 4.056200 19 O 6.095198 5.068211 3.758547 3.758547 5.068211 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003317 0.000000 10 H 1.089524 2.482618 4.313528 2.487005 0.000000 11 C 3.815586 5.355963 4.600806 2.830270 4.707219 12 C 4.269200 4.707219 2.830270 4.600806 5.355963 13 H 4.111729 5.886436 5.455121 2.647171 4.833353 14 H 4.416161 5.966615 5.143319 3.287931 5.276211 15 H 4.821605 4.833353 2.647171 5.455121 5.886436 16 H 4.884964 5.276211 3.287931 5.143319 5.966615 17 S 4.750896 5.750963 4.343132 4.343132 5.750963 18 O 4.820544 5.722514 4.554594 4.554594 5.722514 19 O 6.095198 7.096134 5.478726 5.478726 7.096134 11 12 13 14 15 11 C 0.000000 12 C 2.629653 0.000000 13 H 1.105198 3.630274 0.000000 14 H 1.105864 3.073230 1.746360 0.000000 15 H 3.630274 1.105198 4.547149 4.155331 0.000000 16 H 3.073230 1.105864 4.155331 3.126574 1.746360 17 S 1.788471 1.788471 2.451368 2.445545 2.451368 18 O 2.639302 2.639302 2.871738 3.581919 2.871738 19 O 2.676169 2.676169 3.214506 2.839532 3.214506 16 17 18 19 16 H 0.000000 17 S 2.445545 0.000000 18 O 3.581919 1.445361 0.000000 19 O 2.839532 1.443177 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604849 0.7236791 0.6465198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585484617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920090169453E-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 0.001001130 0.000011331 -0.001743810 2 6 0.000561276 -0.000044961 -0.000127774 3 6 0.000226560 -0.000003558 0.001225158 4 6 0.000226560 0.000003559 0.001225158 5 6 0.000561276 0.000044961 -0.000127774 6 6 0.001001130 -0.000011333 -0.001743811 7 1 0.000101276 -0.000004648 -0.000261320 8 1 0.000046514 -0.000003794 -0.000010826 9 1 0.000046514 0.000003794 -0.000010826 10 1 0.000101277 0.000004648 -0.000261320 11 6 0.000252416 -0.000165157 0.001679151 12 6 0.000252416 0.000165158 0.001679151 13 1 0.000029128 0.000037033 0.000215974 14 1 0.000049292 -0.000107035 0.000166562 15 1 0.000029128 -0.000037033 0.000215974 16 1 0.000049292 0.000107035 0.000166562 17 16 -0.001359594 0.000000000 0.000207631 18 8 -0.003804808 0.000000001 0.000325328 19 8 0.000629216 -0.000000002 -0.002819188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804808 RMS 0.000866932 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 = 0.003821632 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 3.030114 0.697312 0.198707 2 6 0 1.863406 1.413423 -0.114145 3 6 0 0.695549 0.712589 -0.389946 4 6 0 0.695549 -0.712589 -0.389946 5 6 0 1.863406 -1.413423 -0.114144 6 6 0 3.030114 -0.697312 0.198708 7 1 0 3.938826 1.241355 0.454275 8 1 0 1.870238 2.501526 -0.109642 9 1 0 1.870238 -2.501526 -0.109641 10 1 0 3.938826 -1.241354 0.454276 11 6 0 -0.665144 -1.315784 -0.525807 12 6 0 -0.665144 1.315784 -0.525808 13 1 0 -0.765830 -2.271533 0.020235 14 1 0 -0.914397 -1.571082 -1.572671 15 1 0 -0.765830 2.271533 0.020234 16 1 0 -0.914397 1.571081 -1.572672 17 16 0 -1.677640 0.000000 0.138234 18 8 0 -1.562100 0.000000 1.578933 19 8 0 -2.993028 0.000000 -0.455860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 1.089521 2.158721 3.392809 3.879362 3.417355 8 H 2.166929 1.088134 2.158416 3.433511 3.914957 9 H 3.416571 3.914957 3.433511 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392809 2.158721 11 C 4.269943 3.743207 2.446271 1.494587 2.563702 12 C 3.816067 2.563702 1.494587 2.446271 3.743207 13 H 4.822353 4.528779 3.347963 2.175818 2.768988 14 H 4.882884 4.330214 3.034125 2.174345 3.141392 15 H 4.113298 2.768988 2.175818 3.347963 4.528779 16 H 4.411397 3.141392 2.174345 3.034125 4.330214 17 S 4.759501 3.821055 2.533532 2.533532 3.821055 18 O 4.845585 4.074109 3.079163 3.079163 4.074109 19 O 6.098602 5.069466 3.757356 3.757356 5.069466 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416571 2.486984 0.000000 9 H 2.166929 4.313492 5.003051 0.000000 10 H 1.089521 2.482709 4.313492 2.486984 0.000000 11 C 3.816067 5.356871 4.601436 2.829724 4.707722 12 C 4.269943 4.707722 2.829724 4.601436 5.356871 13 H 4.113298 5.887492 5.454155 2.649268 4.835644 14 H 4.411397 5.964234 5.145947 3.280301 5.269820 15 H 4.822353 4.835644 2.649268 5.454155 5.887492 16 H 4.882884 5.269820 3.280301 5.145947 5.964234 17 S 4.759501 5.760689 4.348161 4.348161 5.760689 18 O 4.845585 5.750305 4.570542 4.570542 5.750305 19 O 6.098602 7.100698 5.479858 5.479858 7.100698 11 12 13 14 15 11 C 0.000000 12 C 2.631568 0.000000 13 H 1.105330 3.630033 0.000000 14 H 1.105997 3.080916 1.746441 0.000000 15 H 3.630033 1.105330 4.543065 4.162344 0.000000 16 H 3.080916 1.105997 4.162344 3.142163 1.746441 17 S 1.788124 1.788124 2.450547 2.445002 2.450547 18 O 2.639270 2.639270 2.867655 3.580563 2.867655 19 O 2.674925 2.674925 3.216665 2.834832 3.216665 16 17 18 19 16 H 0.000000 17 S 2.445002 0.000000 18 O 3.580563 1.445324 0.000000 19 O 2.834832 1.443327 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637373 0.7217702 0.6446453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536314205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924465791253E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=7.09D-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 0.000946716 0.000011429 -0.001689066 2 6 0.000537976 -0.000044082 -0.000133902 3 6 0.000222394 -0.000003462 0.001178980 4 6 0.000222394 0.000003463 0.001178979 5 6 0.000537976 0.000044082 -0.000133903 6 6 0.000946716 -0.000011430 -0.001689065 7 1 0.000094825 -0.000004551 -0.000252329 8 1 0.000044624 -0.000003719 -0.000011721 9 1 0.000044624 0.000003719 -0.000011721 10 1 0.000094825 0.000004551 -0.000252328 11 6 0.000245778 -0.000160941 0.001644774 12 6 0.000245778 0.000160942 0.001644774 13 1 0.000028934 0.000037715 0.000211745 14 1 0.000046912 -0.000105024 0.000164758 15 1 0.000028934 -0.000037715 0.000211745 16 1 0.000046912 0.000105024 0.000164758 17 16 -0.001293674 0.000000000 0.000213653 18 8 -0.003704215 0.000000000 0.000291954 19 8 0.000661569 -0.000000001 -0.002732085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704215 RMS 0.000841173 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 = 0.003939951 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 = 10.01139 # 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 3.035887 0.697314 0.188419 2 6 0 1.866625 1.413280 -0.115006 3 6 0 0.696788 0.712506 -0.382796 4 6 0 0.696788 -0.712506 -0.382795 5 6 0 1.866625 -1.413280 -0.115005 6 6 0 3.035887 -0.697314 0.188420 7 1 0 3.946703 1.241400 0.436277 8 1 0 1.873443 2.501393 -0.110539 9 1 0 1.873443 -2.501393 -0.110537 10 1 0 3.946703 -1.241399 0.436278 11 6 0 -0.663594 -1.316745 -0.515711 12 6 0 -0.663594 1.316744 -0.515712 13 1 0 -0.763723 -2.269402 0.036072 14 1 0 -0.911165 -1.578977 -1.561400 15 1 0 -0.763723 2.269402 0.036070 16 1 0 -0.911165 1.578976 -1.561401 17 16 0 -1.680504 0.000000 0.138697 18 8 0 -1.579071 0.000000 1.580423 19 8 0 -2.990078 0.000000 -0.468459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389717 0.000000 6 C 1.394628 2.431841 2.790209 2.407883 1.404225 7 H 1.089517 2.158745 3.393015 3.879507 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914681 9 H 3.416486 3.914681 3.433335 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393015 2.158745 11 C 4.270643 3.743742 2.446664 1.494460 2.563570 12 C 3.816498 2.563570 1.494460 2.446664 3.743742 13 H 4.823034 4.528101 3.346688 2.175424 2.770288 14 H 4.880839 4.331486 3.037353 2.173797 3.136180 15 H 4.114816 2.770288 2.175424 3.346688 4.528101 16 H 4.406633 3.136180 2.173797 3.037353 4.331486 17 S 4.767920 3.826728 2.535969 2.535969 3.826728 18 O 4.870500 4.092024 3.088921 3.088921 4.092024 19 O 6.101639 5.070488 3.756060 3.756060 5.070488 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313457 5.002786 0.000000 10 H 1.089517 2.482799 4.313457 2.486965 0.000000 11 C 3.816498 5.357725 4.602054 2.829154 4.708163 12 C 4.270643 4.708163 2.829154 4.602054 5.357725 13 H 4.114816 5.888464 5.453130 2.651407 4.837878 14 H 4.406633 5.961889 5.148637 3.272598 5.263416 15 H 4.823034 4.837878 2.651407 5.453130 5.888464 16 H 4.880839 5.263416 3.272598 5.148637 5.961889 17 S 4.767920 5.770189 4.353117 4.353117 5.770189 18 O 4.870500 5.777917 4.586521 4.586521 5.777917 19 O 6.101639 7.104826 5.480777 5.480777 7.104826 11 12 13 14 15 11 C 0.000000 12 C 2.633489 0.000000 13 H 1.105462 3.629730 0.000000 14 H 1.106130 3.088682 1.746523 0.000000 15 H 3.629730 1.105462 4.538804 4.169373 0.000000 16 H 3.088682 1.106130 4.169373 3.157953 1.746523 17 S 1.787784 1.787784 2.449736 2.444459 2.449736 18 O 2.639260 2.639260 2.863565 3.579151 2.863565 19 O 2.673682 2.673682 3.218912 2.830118 3.218912 16 17 18 19 16 H 0.000000 17 S 2.444459 0.000000 18 O 3.579151 1.445290 0.000000 19 O 2.830118 1.443476 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668694 0.7199010 0.6428136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505653897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928712027593E-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 0.000894502 0.000011553 -0.001635914 2 6 0.000514850 -0.000043211 -0.000138371 3 6 0.000217664 -0.000003331 0.001134990 4 6 0.000217664 0.000003331 0.001134991 5 6 0.000514850 0.000043211 -0.000138370 6 6 0.000894502 -0.000011554 -0.001635916 7 1 0.000088671 -0.000004468 -0.000243697 8 1 0.000042720 -0.000003646 -0.000012380 9 1 0.000042720 0.000003646 -0.000012380 10 1 0.000088671 0.000004467 -0.000243698 11 6 0.000238920 -0.000156917 0.001610153 12 6 0.000238920 0.000156918 0.001610153 13 1 0.000028662 0.000038392 0.000207464 14 1 0.000044688 -0.000103012 0.000162914 15 1 0.000028662 -0.000038392 0.000207464 16 1 0.000044688 0.000103012 0.000162914 17 16 -0.001230317 0.000000000 0.000216982 18 8 -0.003601789 0.000000000 0.000258254 19 8 0.000690753 -0.000000001 -0.002645553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601789 RMS 0.000815732 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 = 0.004071756 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 = 10.25569 # 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 3.041512 0.697318 0.178147 2 6 0 1.869797 1.413137 -0.115917 3 6 0 0.698035 0.712422 -0.375698 4 6 0 0.698036 -0.712422 -0.375698 5 6 0 1.869797 -1.413137 -0.115916 6 6 0 3.041512 -0.697318 0.178148 7 1 0 3.954348 1.241444 0.418352 8 1 0 1.876604 2.501261 -0.111505 9 1 0 1.876605 -2.501261 -0.111504 10 1 0 3.954348 -1.241443 0.418353 11 6 0 -0.662039 -1.317709 -0.505525 12 6 0 -0.662039 1.317708 -0.505525 13 1 0 -0.761577 -2.267181 0.052088 14 1 0 -0.908001 -1.586975 -1.549946 15 1 0 -0.761577 2.267181 0.052087 16 1 0 -0.908001 1.586974 -1.549947 17 16 0 -1.683306 0.000000 0.139178 18 8 0 -1.596076 0.000000 1.581804 19 8 0 -2.986908 0.000000 -0.481038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 1.089514 2.158767 3.393221 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914406 9 H 3.416404 3.914406 3.433159 2.158418 1.088154 10 H 2.156331 3.417250 3.879649 3.393221 2.158767 11 C 4.271304 3.744263 2.447057 1.494333 2.563415 12 C 3.816882 2.563415 1.494333 2.447057 3.744263 13 H 4.823654 4.527372 3.345370 2.175027 2.771596 14 H 4.878827 4.332814 3.040631 2.173259 3.130946 15 H 4.116290 2.771596 2.175027 3.345370 4.527372 16 H 4.401869 3.130946 2.173259 3.040631 4.332814 17 S 4.776157 3.832306 2.538391 2.538391 3.832306 18 O 4.895276 4.109926 3.098759 3.098759 4.109926 19 O 6.104312 5.071277 3.754657 3.754657 5.071277 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002521 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 C 3.816882 5.358530 4.602661 2.828561 4.708545 12 C 4.271304 4.708545 2.828561 4.602661 5.358530 13 H 4.116290 5.889358 5.452045 2.653593 4.840066 14 H 4.401869 5.959579 5.151389 3.264822 5.256998 15 H 4.823654 4.840066 2.653593 5.452045 5.889358 16 H 4.878827 5.256998 3.264822 5.151389 5.959579 17 S 4.776157 5.779469 4.357994 4.357994 5.779469 18 O 4.895276 5.805343 4.602511 4.602511 5.805343 19 O 6.104312 7.108524 5.481479 5.481479 7.108524 11 12 13 14 15 11 C 0.000000 12 C 2.635417 0.000000 13 H 1.105594 3.629362 0.000000 14 H 1.106263 3.096530 1.746607 0.000000 15 H 3.629362 1.105594 4.534362 4.176418 0.000000 16 H 3.096530 1.106263 4.176418 3.173949 1.746607 17 S 1.787452 1.787452 2.448934 2.443917 2.448934 18 O 2.639265 2.639265 2.859463 3.577680 2.859463 19 O 2.672446 2.672446 3.221247 2.825404 3.221247 16 17 18 19 16 H 0.000000 17 S 2.443917 0.000000 18 O 3.577680 1.445260 0.000000 19 O 2.825404 1.443622 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698874 0.7180720 0.6410241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494220258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830828292E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 0.000844416 0.000011676 -0.001584156 2 6 0.000492003 -0.000042347 -0.000141500 3 6 0.000212547 -0.000003142 0.001092880 4 6 0.000212547 0.000003143 0.001092878 5 6 0.000492003 0.000042347 -0.000141501 6 6 0.000844416 -0.000011677 -0.001584155 7 1 0.000082795 -0.000004395 -0.000235376 8 1 0.000040820 -0.000003575 -0.000012850 9 1 0.000040820 0.000003575 -0.000012850 10 1 0.000082795 0.000004395 -0.000235376 11 6 0.000231925 -0.000152959 0.001575229 12 6 0.000231925 0.000152960 0.001575229 13 1 0.000028322 0.000039054 0.000203106 14 1 0.000042602 -0.000100962 0.000161011 15 1 0.000028322 -0.000039054 0.000203105 16 1 0.000042602 0.000100962 0.000161010 17 16 -0.001169408 0.000000000 0.000218274 18 8 -0.003498377 0.000000000 0.000224695 19 8 0.000716925 -0.000000001 -0.002559653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498377 RMS 0.000790633 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 = 0.004216090 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 3.046991 0.697324 0.167889 2 6 0 1.872921 1.412995 -0.116872 3 6 0 0.699288 0.712337 -0.368648 4 6 0 0.699289 -0.712337 -0.368648 5 6 0 1.872921 -1.412995 -0.116872 6 6 0 3.046991 -0.697324 0.167889 7 1 0 3.961767 1.241487 0.400492 8 1 0 1.879717 2.501129 -0.112532 9 1 0 1.879717 -2.501129 -0.112531 10 1 0 3.961767 -1.241486 0.400493 11 6 0 -0.660482 -1.318676 -0.495250 12 6 0 -0.660482 1.318676 -0.495251 13 1 0 -0.759395 -2.264866 0.068283 14 1 0 -0.904901 -1.595075 -1.538310 15 1 0 -0.759395 2.264866 0.068282 16 1 0 -0.904901 1.595074 -1.538311 17 16 0 -1.686047 0.000000 0.139676 18 8 0 -1.613105 0.000000 1.583068 19 8 0 -2.983518 0.000000 -0.493594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 1.089510 2.158786 3.393426 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432983 3.914132 9 H 3.416323 3.914132 3.432983 2.158422 1.088163 10 H 2.156364 3.417194 3.879790 3.393426 2.158786 11 C 4.271927 3.744773 2.447451 1.494205 2.563239 12 C 3.817222 2.563239 1.494205 2.447451 3.744773 13 H 4.824217 4.526592 3.344010 2.174629 2.772914 14 H 4.876849 4.334197 3.043958 2.172731 3.125689 15 H 4.117728 2.772914 2.174629 3.344010 4.526592 16 H 4.397104 3.125689 2.172731 3.043958 4.334197 17 S 4.784214 3.837789 2.540796 2.540796 3.837789 18 O 4.919907 4.127799 3.108662 3.108662 4.127799 19 O 6.106624 5.071832 3.753145 3.753145 5.071832 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002257 0.000000 10 H 1.089510 2.482973 4.313385 2.486930 0.000000 11 C 3.817222 5.359288 4.603259 2.827946 4.708874 12 C 4.271927 4.708874 2.827946 4.603259 5.359288 13 H 4.117728 5.890182 5.450900 2.655829 4.842214 14 H 4.397104 5.957306 5.154204 3.256974 5.250565 15 H 4.824217 4.842214 2.655829 5.450900 5.890182 16 H 4.876849 5.250565 3.256974 5.154204 5.957306 17 S 4.784214 5.788533 4.362789 4.362789 5.788533 18 O 4.919907 5.832578 4.618496 4.618496 5.832578 19 O 6.106624 7.111798 5.481963 5.481963 7.111798 11 12 13 14 15 11 C 0.000000 12 C 2.637351 0.000000 13 H 1.105726 3.628929 0.000000 14 H 1.106396 3.104457 1.746692 0.000000 15 H 3.628929 1.105726 4.529732 4.183474 0.000000 16 H 3.104457 1.106396 4.183474 3.190149 1.746692 17 S 1.787126 1.787126 2.448142 2.443377 2.448142 18 O 2.639281 2.639281 2.855348 3.576145 2.855348 19 O 2.671218 2.671218 3.223670 2.820699 3.223670 16 17 18 19 16 H 0.000000 17 S 2.443377 0.000000 18 O 3.576145 1.445234 0.000000 19 O 2.820699 1.443767 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727967 0.7162834 0.6392765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502501522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824130991E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000796353 0.000011803 -0.001533636 2 6 0.000469567 -0.000041492 -0.000143534 3 6 0.000207137 -0.000002936 0.001052389 4 6 0.000207136 0.000002937 0.001052391 5 6 0.000469566 0.000041492 -0.000143533 6 6 0.000796353 -0.000011804 -0.001533638 7 1 0.000077183 -0.000004332 -0.000227323 8 1 0.000038939 -0.000003505 -0.000013168 9 1 0.000038939 0.000003504 -0.000013168 10 1 0.000077183 0.000004332 -0.000227323 11 6 0.000224852 -0.000149000 0.001539991 12 6 0.000224852 0.000149001 0.001539991 13 1 0.000027925 0.000039694 0.000198657 14 1 0.000040636 -0.000098853 0.000159040 15 1 0.000027926 -0.000039694 0.000198657 16 1 0.000040636 0.000098854 0.000159040 17 16 -0.001110833 0.000000000 0.000218020 18 8 -0.003394591 0.000000000 0.000191619 19 8 0.000740241 -0.000000001 -0.002474471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394591 RMS 0.000765897 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 = 0.004372492 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 = 10.74430 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052325 0.697331 0.157642 2 6 0 1.875995 1.412854 -0.117868 3 6 0 0.700545 0.712251 -0.361642 4 6 0 0.700545 -0.712251 -0.361642 5 6 0 1.875995 -1.412854 -0.117868 6 6 0 3.052325 -0.697331 0.157643 7 1 0 3.968964 1.241529 0.382691 8 1 0 1.882779 2.500997 -0.113613 9 1 0 1.882779 -2.500997 -0.113612 10 1 0 3.968964 -1.241529 0.382691 11 6 0 -0.658922 -1.319646 -0.484888 12 6 0 -0.658922 1.319646 -0.484888 13 1 0 -0.757180 -2.262455 0.084653 14 1 0 -0.901862 -1.603275 -1.526491 15 1 0 -0.757180 2.262455 0.084652 16 1 0 -0.901862 1.603275 -1.526492 17 16 0 -1.688727 0.000000 0.140187 18 8 0 -1.630149 0.000000 1.584211 19 8 0 -2.979911 0.000000 -0.506122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408474 1.404148 7 H 1.089507 2.158803 3.393630 3.879929 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913859 9 H 3.416243 3.913859 3.432806 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393630 2.158803 11 C 4.272516 3.745272 2.447845 1.494079 2.563044 12 C 3.817522 2.563044 1.494079 2.447845 3.745272 13 H 4.824727 4.525762 3.342607 2.174230 2.774247 14 H 4.874904 4.335636 3.047334 2.172213 3.120412 15 H 4.119135 2.774247 2.174230 3.342607 4.525762 16 H 4.392338 3.120412 2.172213 3.047334 4.335636 17 S 4.792093 3.843175 2.543179 2.543179 3.843175 18 O 4.944384 4.145633 3.118619 3.118619 4.145633 19 O 6.108578 5.072152 3.751525 3.751525 5.072152 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416243 2.486915 0.000000 9 H 2.166709 4.313350 5.001994 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 C 3.817522 5.360004 4.603847 2.827310 4.709154 12 C 4.272516 4.709154 2.827310 4.603847 5.360004 13 H 4.119135 5.890940 5.449695 2.658119 4.844333 14 H 4.392338 5.955068 5.157083 3.249055 5.244119 15 H 4.824727 4.844333 2.658119 5.449695 5.890940 16 H 4.874904 5.244119 3.249055 5.157083 5.955068 17 S 4.792093 5.797385 4.367501 4.367501 5.797385 18 O 4.944384 5.859617 4.634464 4.634464 5.859617 19 O 6.108578 7.114651 5.482227 5.482227 7.114651 11 12 13 14 15 11 C 0.000000 12 C 2.639292 0.000000 13 H 1.105857 3.628426 0.000000 14 H 1.106528 3.112463 1.746779 0.000000 15 H 3.628426 1.105857 4.524910 4.190535 0.000000 16 H 3.112463 1.106528 4.190535 3.206550 1.746779 17 S 1.786808 1.786808 2.447359 2.442840 2.447359 18 O 2.639302 2.639302 2.851219 3.574544 2.851219 19 O 2.670001 2.670001 3.226182 2.816014 3.226182 16 17 18 19 16 H 0.000000 17 S 2.442840 0.000000 18 O 3.574544 1.445211 0.000000 19 O 2.816014 1.443909 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756016 0.7145352 0.6375703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530836086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940693868376E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000750301 0.000011812 -0.001484217 2 6 0.000447461 -0.000040643 -0.000144709 3 6 0.000201583 -0.000002588 0.001013350 4 6 0.000201583 0.000002589 0.001013348 5 6 0.000447462 0.000040643 -0.000144710 6 6 0.000750300 -0.000011813 -0.001484214 7 1 0.000071821 -0.000004275 -0.000219509 8 1 0.000037087 -0.000003435 -0.000013365 9 1 0.000037087 0.000003435 -0.000013365 10 1 0.000071821 0.000004275 -0.000219508 11 6 0.000217738 -0.000144984 0.001504461 12 6 0.000217738 0.000144985 0.001504461 13 1 0.000027483 0.000040308 0.000194119 14 1 0.000038775 -0.000096682 0.000157003 15 1 0.000027483 -0.000040308 0.000194119 16 1 0.000038776 0.000096682 0.000157003 17 16 -0.001054490 0.000000000 0.000216568 18 8 -0.003290868 0.000000000 0.000159260 19 8 0.000760858 -0.000000001 -0.002390097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290868 RMS 0.000741534 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 = 0.004541211 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 = 10.98860 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057515 0.697339 0.147406 2 6 0 1.879016 1.412713 -0.118901 3 6 0 0.701805 0.712164 -0.354678 4 6 0 0.701805 -0.712165 -0.354677 5 6 0 1.879016 -1.412713 -0.118901 6 6 0 3.057515 -0.697339 0.147407 7 1 0 3.975943 1.241571 0.364942 8 1 0 1.885788 2.500866 -0.114741 9 1 0 1.885788 -2.500866 -0.114740 10 1 0 3.975943 -1.241570 0.364943 11 6 0 -0.657362 -1.320618 -0.474440 12 6 0 -0.657362 1.320618 -0.474441 13 1 0 -0.754935 -2.259945 0.101195 14 1 0 -0.898881 -1.611574 -1.514491 15 1 0 -0.754935 2.259945 0.101193 16 1 0 -0.898881 1.611573 -1.514492 17 16 0 -1.691348 0.000000 0.140710 18 8 0 -1.647204 0.000000 1.585227 19 8 0 -2.976089 0.000000 -0.518619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390031 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431481 2.825427 2.440599 1.390031 0.000000 6 C 1.394679 2.431481 2.790727 2.408667 1.404115 7 H 1.089504 2.158819 3.393833 3.880066 3.417079 8 H 2.166651 1.088182 2.158435 3.432631 3.913588 9 H 3.416165 3.913588 3.432631 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393833 2.158819 11 C 4.273073 3.745760 2.448241 1.493952 2.562831 12 C 3.817785 2.562831 1.493952 2.448241 3.745760 13 H 4.825189 4.524883 3.341160 2.173830 2.775598 14 H 4.872992 4.337130 3.050758 2.171705 3.115113 15 H 4.120516 2.775598 2.173830 3.341160 4.524883 16 H 4.387573 3.115113 2.171705 3.050758 4.337130 17 S 4.799794 3.848461 2.545538 2.545538 3.848461 18 O 4.968701 4.163417 3.128618 3.128618 4.163417 19 O 6.110176 5.072235 3.749794 3.749794 5.072235 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001733 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 C 3.817785 5.360680 4.604426 2.826655 4.709387 12 C 4.273073 4.709387 2.826655 4.604426 5.360680 13 H 4.120516 5.891637 5.448429 2.660468 4.846427 14 H 4.387573 5.952866 5.160024 3.241069 5.237660 15 H 4.825189 4.846427 2.660468 5.448429 5.891637 16 H 4.872992 5.237660 3.241069 5.160024 5.952866 17 S 4.799794 5.806028 4.372126 4.372126 5.806028 18 O 4.968701 5.886457 4.650404 4.650404 5.886457 19 O 6.110176 7.117087 5.482271 5.482271 7.117087 11 12 13 14 15 11 C 0.000000 12 C 2.641237 0.000000 13 H 1.105989 3.627852 0.000000 14 H 1.106659 3.120543 1.746868 0.000000 15 H 3.627852 1.105989 4.519891 4.197597 0.000000 16 H 3.120543 1.106659 4.197597 3.223147 1.746868 17 S 1.786496 1.786496 2.446586 2.442308 2.446586 18 O 2.639328 2.639328 2.847078 3.572872 2.847078 19 O 2.668797 2.668797 3.228784 2.811356 3.228784 16 17 18 19 16 H 0.000000 17 S 2.442308 0.000000 18 O 3.572872 1.445192 0.000000 19 O 2.811356 1.444048 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783059 0.7128274 0.6359051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579463126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944441972979E-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 0.000706102 0.000011843 -0.001435821 2 6 0.000425890 -0.000039803 -0.000145150 3 6 0.000195868 -0.000002243 0.000975580 4 6 0.000195867 0.000002243 0.000975583 5 6 0.000425890 0.000039802 -0.000145150 6 6 0.000706103 -0.000011844 -0.001435825 7 1 0.000066697 -0.000004224 -0.000211905 8 1 0.000035271 -0.000003368 -0.000013464 9 1 0.000035271 0.000003368 -0.000013464 10 1 0.000066698 0.000004224 -0.000211905 11 6 0.000210618 -0.000140907 0.001468686 12 6 0.000210618 0.000140908 0.001468685 13 1 0.000027001 0.000040892 0.000189493 14 1 0.000037009 -0.000094440 0.000154901 15 1 0.000027002 -0.000040892 0.000189493 16 1 0.000037008 0.000094440 0.000154901 17 16 -0.001000291 0.000000000 0.000214185 18 8 -0.003187536 0.000000000 0.000127804 19 8 0.000778914 -0.000000001 -0.002306626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187536 RMS 0.000717557 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 = 0.004722779 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 3.062563 0.697349 0.137179 2 6 0 1.881983 1.412573 -0.119969 3 6 0 0.703065 0.712077 -0.347752 4 6 0 0.703065 -0.712078 -0.347752 5 6 0 1.881983 -1.412573 -0.119968 6 6 0 3.062563 -0.697349 0.137180 7 1 0 3.982707 1.241611 0.347243 8 1 0 1.888741 2.500736 -0.115911 9 1 0 1.888741 -2.500736 -0.115910 10 1 0 3.982707 -1.241611 0.347243 11 6 0 -0.655801 -1.321592 -0.463908 12 6 0 -0.655801 1.321592 -0.463909 13 1 0 -0.752662 -2.257335 0.117904 14 1 0 -0.895956 -1.619968 -1.502310 15 1 0 -0.752662 2.257335 0.117903 16 1 0 -0.895956 1.619967 -1.502311 17 16 0 -1.693908 0.000000 0.141243 18 8 0 -1.664263 0.000000 1.586114 19 8 0 -2.972051 0.000000 -0.531082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408859 1.390118 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390118 0.000000 6 C 1.394698 2.431392 2.790855 2.408859 1.404080 7 H 1.089501 2.158832 3.394035 3.880202 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913318 9 H 3.416089 3.913318 3.432455 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394035 2.158832 11 C 4.273600 3.746238 2.448637 1.493827 2.562600 12 C 3.818012 2.562600 1.493827 2.448637 3.746238 13 H 4.825605 4.523954 3.339668 2.173430 2.776969 14 H 4.871114 4.338677 3.054228 2.171207 3.109795 15 H 4.121877 2.776969 2.173430 3.339668 4.523954 16 H 4.382810 3.109795 2.171207 3.054228 4.338677 17 S 4.807320 3.853647 2.547872 2.547872 3.853647 18 O 4.992854 4.181142 3.138652 3.138652 4.181142 19 O 6.111418 5.072083 3.747952 3.747952 5.072083 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416089 2.486886 0.000000 9 H 2.166592 4.313278 5.001473 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 C 3.818012 5.361318 4.604996 2.825982 4.709577 12 C 4.273600 4.709577 2.825982 4.604996 5.361318 13 H 4.121877 5.892278 5.447102 2.662878 4.848506 14 H 4.382810 5.950700 5.163027 3.233016 5.231190 15 H 4.825605 4.848506 2.662878 5.447102 5.892278 16 H 4.871114 5.231190 3.233016 5.163027 5.950700 17 S 4.807320 5.814464 4.376664 4.376664 5.814464 18 O 4.992854 5.913093 4.666306 4.666306 5.913093 19 O 6.111418 7.119109 5.482093 5.482093 7.119109 11 12 13 14 15 11 C 0.000000 12 C 2.643184 0.000000 13 H 1.106120 3.627203 0.000000 14 H 1.106789 3.128694 1.746958 0.000000 15 H 3.627203 1.106120 4.514670 4.204652 0.000000 16 H 3.128694 1.106789 4.204652 3.239935 1.746958 17 S 1.786191 1.786191 2.445823 2.441780 2.445823 18 O 2.639355 2.639355 2.842925 3.571129 2.842925 19 O 2.667608 2.667608 3.231475 2.806733 3.231475 16 17 18 19 16 H 0.000000 17 S 2.441780 0.000000 18 O 3.571129 1.445176 0.000000 19 O 2.806733 1.444185 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809130 0.7111598 0.6342806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648563241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070379550E-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 0.000663728 0.000011821 -0.001388373 2 6 0.000404803 -0.000038968 -0.000145005 3 6 0.000190072 -0.000001840 0.000938978 4 6 0.000190073 0.000001841 0.000938974 5 6 0.000404803 0.000038968 -0.000145006 6 6 0.000663727 -0.000011822 -0.001388369 7 1 0.000061803 -0.000004177 -0.000204497 8 1 0.000033496 -0.000003300 -0.000013486 9 1 0.000033496 0.000003300 -0.000013486 10 1 0.000061803 0.000004177 -0.000204496 11 6 0.000203514 -0.000136767 0.001432699 12 6 0.000203514 0.000136768 0.001432699 13 1 0.000026489 0.000041444 0.000184787 14 1 0.000035330 -0.000092135 0.000152734 15 1 0.000026488 -0.000041444 0.000184786 16 1 0.000035330 0.000092135 0.000152734 17 16 -0.000948134 0.000000000 0.000211110 18 8 -0.003084840 0.000000000 0.000097388 19 8 0.000794505 -0.000000001 -0.002224171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084840 RMS 0.000693972 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 = 0.004916285 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 = 11.47721 # 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 3.067469 0.697359 0.126961 2 6 0 1.884895 1.412435 -0.121068 3 6 0 0.704326 0.711990 -0.340863 4 6 0 0.704326 -0.711990 -0.340863 5 6 0 1.884895 -1.412435 -0.121068 6 6 0 3.067469 -0.697359 0.126961 7 1 0 3.989258 1.241651 0.329590 8 1 0 1.891637 2.500607 -0.117120 9 1 0 1.891637 -2.500607 -0.117118 10 1 0 3.989258 -1.241651 0.329590 11 6 0 -0.654240 -1.322566 -0.453293 12 6 0 -0.654240 1.322566 -0.453294 13 1 0 -0.750362 -2.254621 0.134776 14 1 0 -0.893085 -1.628454 -1.489948 15 1 0 -0.750362 2.254621 0.134775 16 1 0 -0.893085 1.628453 -1.489949 17 16 0 -1.696409 0.000000 0.141784 18 8 0 -1.681322 0.000000 1.586868 19 8 0 -2.967799 0.000000 -0.543507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423981 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 1.089498 2.158843 3.394234 3.880335 3.416959 8 H 2.166532 1.088201 2.158453 3.432281 3.913050 9 H 3.416013 3.913050 3.432281 2.158453 1.088201 10 H 2.156505 3.416959 3.880335 3.394234 2.158843 11 C 4.274098 3.746707 2.449033 1.493702 2.562354 12 C 3.818207 2.562354 1.493702 2.449033 3.746707 13 H 4.825980 4.522978 3.338133 2.173029 2.778365 14 H 4.869270 4.340277 3.057744 2.170720 3.104460 15 H 4.123222 2.778365 2.173029 3.338133 4.522978 16 H 4.378050 3.104460 2.170720 3.057744 4.340277 17 S 4.814672 3.858731 2.550178 2.550178 3.858731 18 O 5.016837 4.198800 3.148713 3.148713 4.198800 19 O 6.112308 5.071693 3.745998 3.745998 5.071693 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313243 5.001215 0.000000 10 H 1.089498 2.483302 4.313243 2.486873 0.000000 11 C 3.818207 5.361921 4.605557 2.825294 4.709727 12 C 4.274098 4.709727 2.825294 4.605557 5.361921 13 H 4.123222 5.892866 5.445714 2.665355 4.850573 14 H 4.378050 5.948571 5.166090 3.224902 5.224712 15 H 4.825980 4.850573 2.665355 5.445714 5.892866 16 H 4.869270 5.224712 3.224902 5.166090 5.948571 17 S 4.814672 5.822695 4.381112 4.381112 5.822695 18 O 5.016837 5.939522 4.682162 4.682162 5.939522 19 O 6.112308 7.120719 5.481694 5.481694 7.120719 11 12 13 14 15 11 C 0.000000 12 C 2.645132 0.000000 13 H 1.106251 3.626476 0.000000 14 H 1.106919 3.136912 1.747050 0.000000 15 H 3.626476 1.106251 4.509241 4.211694 0.000000 16 H 3.136912 1.106919 4.211694 3.256907 1.747050 17 S 1.785893 1.785893 2.445070 2.441258 2.445070 18 O 2.639382 2.639382 2.838763 3.569311 2.838763 19 O 2.666435 2.666435 3.234256 2.802152 3.234256 16 17 18 19 16 H 0.000000 17 S 2.441258 0.000000 18 O 3.569311 1.445163 0.000000 19 O 2.802152 1.444318 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834256 0.7095324 0.6326963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738254725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951581026437E-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 0.000623071 0.000011823 -0.001341825 2 6 0.000384305 -0.000038142 -0.000144358 3 6 0.000184191 -0.000001447 0.000903425 4 6 0.000184190 0.000001447 0.000903430 5 6 0.000384304 0.000038142 -0.000144357 6 6 0.000623072 -0.000011823 -0.001341830 7 1 0.000057127 -0.000004134 -0.000197260 8 1 0.000031764 -0.000003234 -0.000013442 9 1 0.000031764 0.000003234 -0.000013442 10 1 0.000057128 0.000004133 -0.000197262 11 6 0.000196442 -0.000132555 0.001396561 12 6 0.000196442 0.000132556 0.001396560 13 1 0.000025949 0.000041963 0.000180006 14 1 0.000033729 -0.000089767 0.000150510 15 1 0.000025950 -0.000041963 0.000180006 16 1 0.000033729 0.000089767 0.000150510 17 16 -0.000897964 0.000000000 0.000207461 18 8 -0.002982972 0.000000000 0.000068096 19 8 0.000807780 -0.000000001 -0.002142787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982972 RMS 0.000670785 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 = 0.005124338 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 = 11.72151 # 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 3.072235 0.697371 0.116751 2 6 0 1.887750 1.412297 -0.122198 3 6 0 0.705585 0.711903 -0.334010 4 6 0 0.705585 -0.711903 -0.334010 5 6 0 1.887750 -1.412297 -0.122197 6 6 0 3.072235 -0.697370 0.116751 7 1 0 3.995599 1.241690 0.311982 8 1 0 1.894474 2.500479 -0.118363 9 1 0 1.894474 -2.500479 -0.118361 10 1 0 3.995599 -1.241690 0.311982 11 6 0 -0.652681 -1.323539 -0.442597 12 6 0 -0.652681 1.323539 -0.442598 13 1 0 -0.748037 -2.251800 0.151808 14 1 0 -0.890266 -1.637029 -1.477406 15 1 0 -0.748037 2.251801 0.151807 16 1 0 -0.890267 1.637028 -1.477407 17 16 0 -1.698851 0.000000 0.142332 18 8 0 -1.698375 0.000000 1.587487 19 8 0 -2.963335 0.000000 -0.555890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404001 7 H 1.089495 2.158853 3.394433 3.880467 3.416897 8 H 2.166472 1.088210 2.158464 3.432108 3.912784 9 H 3.415939 3.912784 3.432108 2.158464 1.088210 10 H 2.156542 3.416897 3.880467 3.394433 2.158853 11 C 4.274569 3.747165 2.449429 1.493578 2.562094 12 C 3.818371 2.562094 1.493578 2.449429 3.747165 13 H 4.826315 4.521954 3.336551 2.172630 2.779788 14 H 4.867461 4.341930 3.061303 2.170243 3.099108 15 H 4.124556 2.779788 2.172630 3.336551 4.521954 16 H 4.373295 3.099108 2.170243 3.061303 4.341930 17 S 4.821850 3.863711 2.552453 2.552453 3.863711 18 O 5.040646 4.216385 3.158794 3.158794 4.216385 19 O 6.112845 5.071065 3.743930 3.743930 5.071065 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415939 2.486860 0.000000 9 H 2.166472 4.313207 5.000959 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 C 3.818371 5.362490 4.606109 2.824591 4.709840 12 C 4.274569 4.709840 2.824591 4.606109 5.362490 13 H 4.124556 5.893405 5.444265 2.667902 4.852635 14 H 4.373295 5.946479 5.169212 3.216727 5.218227 15 H 4.826315 4.852635 2.667902 5.444265 5.893405 16 H 4.867461 5.218227 3.216727 5.169212 5.946479 17 S 4.821850 5.830724 4.385470 4.385470 5.830724 18 O 5.040646 5.965740 4.697966 4.697966 5.965740 19 O 6.112845 7.121921 5.481071 5.481071 7.121921 11 12 13 14 15 11 C 0.000000 12 C 2.647078 0.000000 13 H 1.106381 3.625667 0.000000 14 H 1.107047 3.145193 1.747144 0.000000 15 H 3.625667 1.106381 4.503601 4.218715 0.000000 16 H 3.145193 1.107047 4.218715 3.274056 1.747144 17 S 1.785601 1.785601 2.444328 2.440742 2.444328 18 O 2.639408 2.639408 2.834594 3.567418 2.834594 19 O 2.665279 2.665279 3.237126 2.797618 3.237126 16 17 18 19 16 H 0.000000 17 S 2.440742 0.000000 18 O 3.567418 1.445155 0.000000 19 O 2.797618 1.444449 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858464 0.7079451 0.6311520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848643262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954975855672E-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 0.000584065 0.000011863 -0.001296148 2 6 0.000364431 -0.000037325 -0.000143285 3 6 0.000178236 -0.000001093 0.000868864 4 6 0.000178236 0.000001093 0.000868858 5 6 0.000364431 0.000037325 -0.000143287 6 6 0.000584064 -0.000011864 -0.001296142 7 1 0.000052664 -0.000004092 -0.000190194 8 1 0.000030080 -0.000003168 -0.000013348 9 1 0.000030080 0.000003168 -0.000013348 10 1 0.000052663 0.000004092 -0.000190192 11 6 0.000189426 -0.000128301 0.001360307 12 6 0.000189426 0.000128302 0.001360308 13 1 0.000025389 0.000042446 0.000175161 14 1 0.000032199 -0.000087339 0.000148230 15 1 0.000025388 -0.000042445 0.000175160 16 1 0.000032200 0.000087339 0.000148230 17 16 -0.000849718 0.000000001 0.000203375 18 8 -0.002882078 0.000000000 0.000040018 19 8 0.000818817 -0.000000001 -0.002062567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882078 RMS 0.000648001 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 = 0.005346022 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 = 11.96582 # 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 3.076860 0.697383 0.106549 2 6 0 1.890548 1.412161 -0.123356 3 6 0 0.706842 0.711816 -0.327191 4 6 0 0.706842 -0.711816 -0.327191 5 6 0 1.890548 -1.412161 -0.123355 6 6 0 3.076860 -0.697383 0.106550 7 1 0 4.001733 1.241728 0.294416 8 1 0 1.897252 2.500353 -0.119638 9 1 0 1.897252 -2.500353 -0.119637 10 1 0 4.001733 -1.241728 0.294417 11 6 0 -0.651122 -1.324511 -0.431821 12 6 0 -0.651122 1.324511 -0.431821 13 1 0 -0.745689 -2.248872 0.168996 14 1 0 -0.887499 -1.645689 -1.464683 15 1 0 -0.745689 2.248872 0.168995 16 1 0 -0.887499 1.645688 -1.464684 17 16 0 -1.701233 0.000000 0.142887 18 8 0 -1.715420 0.000000 1.587967 19 8 0 -2.958658 0.000000 -0.568230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 1.089493 2.158861 3.394629 3.880597 3.416835 8 H 2.166411 1.088219 2.158476 3.431935 3.912521 9 H 3.415867 3.912521 3.431935 2.158476 1.088219 10 H 2.156579 3.416835 3.880597 3.394629 2.158861 11 C 4.275015 3.747614 2.449824 1.493455 2.561820 12 C 3.818506 2.561820 1.493455 2.449824 3.747614 13 H 4.826614 4.520882 3.334924 2.172231 2.781241 14 H 4.865686 4.343633 3.064904 2.169777 3.093743 15 H 4.125882 2.781241 2.172231 3.334924 4.520882 16 H 4.368547 3.093743 2.169777 3.064904 4.343633 17 S 4.828855 3.868588 2.554698 2.554698 3.868588 18 O 5.064276 4.233891 3.168890 3.168890 4.233891 19 O 6.113031 5.070198 3.741747 3.741747 5.070198 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000705 0.000000 10 H 1.089493 2.483456 4.313171 2.486848 0.000000 11 C 3.818506 5.363027 4.606653 2.823876 4.709918 12 C 4.275015 4.709918 2.823876 4.606653 5.363027 13 H 4.125882 5.893898 5.442755 2.670522 4.854697 14 H 4.368547 5.944426 5.172392 3.208495 5.211737 15 H 4.826614 4.854697 2.670522 5.442755 5.893898 16 H 4.865686 5.211737 3.208495 5.172392 5.944426 17 S 4.828855 5.838550 4.389736 4.389736 5.838550 18 O 5.064276 5.991744 4.713711 4.713711 5.991744 19 O 6.113031 7.122716 5.480224 5.480224 7.122716 11 12 13 14 15 11 C 0.000000 12 C 2.649022 0.000000 13 H 1.106511 3.624774 0.000000 14 H 1.107174 3.153531 1.747240 0.000000 15 H 3.624774 1.106511 4.497744 4.225709 0.000000 16 H 3.153531 1.107174 4.225709 3.291376 1.747240 17 S 1.785316 1.785316 2.443598 2.440233 2.443598 18 O 2.639432 2.639432 2.830421 3.565447 2.830421 19 O 2.664143 2.664143 3.240086 2.793137 3.240086 16 17 18 19 16 H 0.000000 17 S 2.440233 0.000000 18 O 3.565447 1.445149 0.000000 19 O 2.793137 1.444577 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881775 0.7063976 0.6296473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979800116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256812435E-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 0.000546746 0.000011788 -0.001251271 2 6 0.000345015 -0.000036515 -0.000141894 3 6 0.000172319 -0.000000618 0.000835237 4 6 0.000172318 0.000000618 0.000835243 5 6 0.000345014 0.000036514 -0.000141892 6 6 0.000546747 -0.000011788 -0.001251279 7 1 0.000048404 -0.000004054 -0.000183283 8 1 0.000028445 -0.000003104 -0.000013213 9 1 0.000028445 0.000003104 -0.000013213 10 1 0.000048405 0.000004054 -0.000183285 11 6 0.000182469 -0.000123992 0.001323986 12 6 0.000182469 0.000123993 0.001323985 13 1 0.000024810 0.000042893 0.000170256 14 1 0.000030737 -0.000084859 0.000145900 15 1 0.000024811 -0.000042893 0.000170257 16 1 0.000030737 0.000084860 0.000145900 17 16 -0.000803334 -0.000000001 0.000198938 18 8 -0.002782280 0.000000001 0.000013186 19 8 0.000827724 -0.000000001 -0.001983560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782280 RMS 0.000625620 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 = 0.005583022 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 = 12.21012 # 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 3.081346 0.697396 0.096356 2 6 0 1.893287 1.412026 -0.124541 3 6 0 0.708095 0.711729 -0.320406 4 6 0 0.708095 -0.711729 -0.320406 5 6 0 1.893287 -1.412026 -0.124541 6 6 0 3.081346 -0.697396 0.096356 7 1 0 4.007660 1.241765 0.276894 8 1 0 1.899969 2.500227 -0.120943 9 1 0 1.899969 -2.500227 -0.120942 10 1 0 4.007660 -1.241765 0.276894 11 6 0 -0.649566 -1.325480 -0.420966 12 6 0 -0.649566 1.325480 -0.420967 13 1 0 -0.743319 -2.245832 0.186334 14 1 0 -0.884783 -1.654430 -1.451780 15 1 0 -0.743319 2.245833 0.186333 16 1 0 -0.884783 1.654430 -1.451780 17 16 0 -1.703557 0.000000 0.143447 18 8 0 -1.732452 0.000000 1.588306 19 8 0 -2.953769 0.000000 -0.580522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 1.089490 2.158867 3.394824 3.880725 3.416771 8 H 2.166350 1.088228 2.158489 3.431764 3.912260 9 H 3.415796 3.912260 3.431764 2.158489 1.088228 10 H 2.156617 3.416771 3.880725 3.394824 2.158867 11 C 4.275436 3.748054 2.450219 1.493334 2.561535 12 C 3.818614 2.561535 1.493334 2.450219 3.748054 13 H 4.826878 4.519763 3.333250 2.171834 2.782727 14 H 4.863948 4.345387 3.068546 2.169321 3.088365 15 H 4.127204 2.782727 2.171834 3.333250 4.519763 16 H 4.363808 3.088365 2.169321 3.068546 4.345387 17 S 4.835687 3.873360 2.556909 2.556909 3.873360 18 O 5.087723 4.251311 3.178995 3.178995 4.251311 19 O 6.112867 5.069092 3.739448 3.739448 5.069092 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166350 4.313136 5.000454 0.000000 10 H 1.089490 2.483531 4.313136 2.486837 0.000000 11 C 3.818614 5.363535 4.607187 2.823149 4.709964 12 C 4.275436 4.709964 2.823149 4.607187 5.363535 13 H 4.127204 5.894348 5.441183 2.673220 4.856763 14 H 4.363808 5.942411 5.175630 3.200209 5.205247 15 H 4.826878 4.856763 2.673220 5.441183 5.894348 16 H 4.863948 5.205247 3.200209 5.175630 5.942411 17 S 4.835687 5.846176 4.393909 4.393909 5.846176 18 O 5.087723 6.017530 4.729392 4.729392 6.017530 19 O 6.112867 7.123106 5.479154 5.479154 7.123106 11 12 13 14 15 11 C 0.000000 12 C 2.650960 0.000000 13 H 1.106640 3.623793 0.000000 14 H 1.107299 3.161924 1.747337 0.000000 15 H 3.623793 1.106640 4.491665 4.232668 0.000000 16 H 3.161924 1.107299 4.232668 3.308860 1.747337 17 S 1.785037 1.785037 2.442879 2.439729 2.442879 18 O 2.639453 2.639453 2.826247 3.563398 2.826247 19 O 2.663026 2.663026 3.243135 2.788716 3.243135 16 17 18 19 16 H 0.000000 17 S 2.439729 0.000000 18 O 3.563398 1.445147 0.000000 19 O 2.788716 1.444702 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904212 0.7048898 0.6281820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131789840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425844183E-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 0.000510985 0.000011744 -0.001207225 2 6 0.000326228 -0.000035714 -0.000140193 3 6 0.000166372 -0.000000176 0.000802505 4 6 0.000166373 0.000000176 0.000802498 5 6 0.000326229 0.000035714 -0.000140195 6 6 0.000510983 -0.000011745 -0.001207217 7 1 0.000044343 -0.000004016 -0.000176525 8 1 0.000026859 -0.000003039 -0.000013043 9 1 0.000026859 0.000003039 -0.000013043 10 1 0.000044342 0.000004016 -0.000176523 11 6 0.000175585 -0.000119651 0.001287635 12 6 0.000175585 0.000119652 0.001287635 13 1 0.000024218 0.000043303 0.000165302 14 1 0.000029337 -0.000082332 0.000143522 15 1 0.000024218 -0.000043303 0.000165301 16 1 0.000029338 0.000082331 0.000143521 17 16 -0.000758761 0.000000001 0.000194227 18 8 -0.002683673 -0.000000001 -0.000012356 19 8 0.000834579 -0.000000001 -0.001905829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683673 RMS 0.000603646 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 = 0.005835897 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 3.085692 0.697410 0.086171 2 6 0 1.895967 1.411892 -0.125753 3 6 0 0.709345 0.711642 -0.313654 4 6 0 0.709345 -0.711642 -0.313654 5 6 0 1.895967 -1.411892 -0.125752 6 6 0 3.085693 -0.697410 0.086171 7 1 0 4.013382 1.241802 0.259413 8 1 0 1.902624 2.500103 -0.122277 9 1 0 1.902624 -2.500103 -0.122275 10 1 0 4.013382 -1.241801 0.259413 11 6 0 -0.648011 -1.326445 -0.410034 12 6 0 -0.648012 1.326445 -0.410035 13 1 0 -0.740927 -2.242680 0.203820 14 1 0 -0.882115 -1.663251 -1.438695 15 1 0 -0.740927 2.242680 0.203819 16 1 0 -0.882115 1.663250 -1.438696 17 16 0 -1.705821 0.000000 0.144013 18 8 0 -1.749467 0.000000 1.588502 19 8 0 -2.948670 0.000000 -0.592765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 1.089488 2.158873 3.395016 3.880852 3.416708 8 H 2.166288 1.088237 2.158502 3.431595 3.912002 9 H 3.415727 3.912002 3.431595 2.158502 1.088237 10 H 2.156655 3.416708 3.880852 3.395016 2.158873 11 C 4.275834 3.748484 2.450613 1.493214 2.561238 12 C 3.818698 2.561238 1.493214 2.450613 3.748484 13 H 4.827109 4.518598 3.331529 2.171438 2.784248 14 H 4.862246 4.347190 3.072227 2.168876 3.082976 15 H 4.128525 2.784248 2.171438 3.331529 4.518598 16 H 4.359079 3.082976 2.168876 3.072227 4.347190 17 S 4.842347 3.878026 2.559085 2.559085 3.878026 18 O 5.110983 4.268641 3.189105 3.189105 4.268641 19 O 6.112353 5.067746 3.737032 3.737032 5.067746 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415727 2.486827 0.000000 9 H 2.166288 4.313101 5.000206 0.000000 10 H 1.089488 2.483603 4.313101 2.486827 0.000000 11 C 3.818698 5.364013 4.607712 2.822413 4.709980 12 C 4.275834 4.709980 2.822413 4.607712 5.364013 13 H 4.128525 5.894757 5.439548 2.675998 4.858838 14 H 4.359079 5.940437 5.178923 3.191873 5.198758 15 H 4.827109 4.858838 2.675998 5.439548 5.894757 16 H 4.862246 5.198758 3.191873 5.178923 5.940437 17 S 4.842347 5.853603 4.397988 4.397988 5.853603 18 O 5.110983 6.043094 4.745002 4.745002 6.043094 19 O 6.112353 7.123092 5.477858 5.477858 7.123092 11 12 13 14 15 11 C 0.000000 12 C 2.652890 0.000000 13 H 1.106768 3.622720 0.000000 14 H 1.107424 3.170367 1.747435 0.000000 15 H 3.622720 1.106768 4.485360 4.239585 0.000000 16 H 3.170367 1.107424 4.239585 3.326501 1.747435 17 S 1.784765 1.784765 2.442173 2.439233 2.442173 18 O 2.639472 2.639472 2.822076 3.561268 2.822076 19 O 2.661931 2.661931 3.246273 2.784358 3.246273 16 17 18 19 16 H 0.000000 17 S 2.439233 0.000000 18 O 3.561268 1.445149 0.000000 19 O 2.784358 1.444824 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925794 0.7034217 0.6267559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304664719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964484899108E-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 0.000476761 0.000011685 -0.001163957 2 6 0.000308024 -0.000034923 -0.000138242 3 6 0.000160440 0.000000279 0.000770613 4 6 0.000160439 -0.000000279 0.000770620 5 6 0.000308023 0.000034922 -0.000138239 6 6 0.000476763 -0.000011685 -0.001163966 7 1 0.000040472 -0.000003981 -0.000169908 8 1 0.000025325 -0.000002976 -0.000012844 9 1 0.000025325 0.000002976 -0.000012844 10 1 0.000040472 0.000003981 -0.000169910 11 6 0.000168782 -0.000115285 0.001251291 12 6 0.000168782 0.000115286 0.001251290 13 1 0.000023614 0.000043674 0.000160302 14 1 0.000027998 -0.000079758 0.000141099 15 1 0.000023614 -0.000043674 0.000160303 16 1 0.000027998 0.000079759 0.000141100 17 16 -0.000715953 -0.000000001 0.000189299 18 8 -0.002586340 0.000000001 -0.000036584 19 8 0.000839463 -0.000000001 -0.001829421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586340 RMS 0.000582080 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 = 0.006105913 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 = 12.69873 # 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 3.089900 0.697424 0.075995 2 6 0 1.898585 1.411760 -0.126990 3 6 0 0.710589 0.711556 -0.306934 4 6 0 0.710589 -0.711556 -0.306934 5 6 0 1.898585 -1.411760 -0.126989 6 6 0 3.089900 -0.697424 0.075995 7 1 0 4.018901 1.241837 0.241973 8 1 0 1.905216 2.499980 -0.123636 9 1 0 1.905216 -2.499980 -0.123635 10 1 0 4.018901 -1.241837 0.241974 11 6 0 -0.646460 -1.327405 -0.399026 12 6 0 -0.646460 1.327405 -0.399027 13 1 0 -0.738516 -2.239411 0.221449 14 1 0 -0.879496 -1.672146 -1.425431 15 1 0 -0.738516 2.239411 0.221448 16 1 0 -0.879497 1.672145 -1.425431 17 16 0 -1.708026 0.000000 0.144583 18 8 0 -1.766462 0.000000 1.588554 19 8 0 -2.943360 0.000000 -0.604955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823521 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 1.089485 2.158876 3.395207 3.880976 3.416643 8 H 2.166227 1.088245 2.158517 3.431427 3.911748 9 H 3.415659 3.911748 3.431427 2.158517 1.088245 10 H 2.156693 3.416643 3.880976 3.395207 2.158876 11 C 4.276209 3.748905 2.451005 1.493096 2.560933 12 C 3.818758 2.560933 1.493096 2.451005 3.748905 13 H 4.827310 4.517385 3.329760 2.171045 2.785806 14 H 4.860581 4.349042 3.075945 2.168442 3.077579 15 H 4.129848 2.785806 2.171045 3.329760 4.517385 16 H 4.354362 3.077579 2.168442 3.075945 4.349042 17 S 4.848835 3.882585 2.561226 2.561226 3.882585 18 O 5.134052 4.285876 3.199214 3.199214 4.285876 19 O 6.111491 5.066158 3.734498 3.734498 5.066158 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415659 2.486818 0.000000 9 H 2.166227 4.313066 4.999961 0.000000 10 H 1.089485 2.483674 4.313066 2.486818 0.000000 11 C 3.818758 5.364465 4.608229 2.821670 4.709968 12 C 4.276209 4.709968 2.821670 4.608229 5.364465 13 H 4.129849 5.895128 5.437852 2.678861 4.860925 14 H 4.354362 5.938504 5.182270 3.183489 5.192273 15 H 4.827310 4.860925 2.678861 5.437852 5.895128 16 H 4.860581 5.192274 3.183489 5.182271 5.938504 17 S 4.848835 5.860831 4.401972 4.401972 5.860831 18 O 5.134052 6.068432 4.760537 4.760537 6.068432 19 O 6.111491 7.122677 5.476336 5.476336 7.122677 11 12 13 14 15 11 C 0.000000 12 C 2.654811 0.000000 13 H 1.106896 3.621553 0.000000 14 H 1.107546 3.178855 1.747535 0.000000 15 H 3.621553 1.106896 4.478823 4.246453 0.000000 16 H 3.178855 1.107546 4.246453 3.344291 1.747535 17 S 1.784499 1.784499 2.441480 2.438745 2.441480 18 O 2.639486 2.639486 2.817910 3.559057 2.817910 19 O 2.660857 2.660857 3.249499 2.780069 3.249499 16 17 18 19 16 H 0.000000 17 S 2.438745 0.000000 18 O 3.559057 1.445154 0.000000 19 O 2.780069 1.444942 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946540 0.7019930 0.6253686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498469634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967435924243E-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 0.000444034 0.000011619 -0.001121494 2 6 0.000290409 -0.000034142 -0.000136063 3 6 0.000154530 0.000000739 0.000739560 4 6 0.000154531 -0.000000738 0.000739553 5 6 0.000290409 0.000034142 -0.000136066 6 6 0.000444032 -0.000011620 -0.001121485 7 1 0.000036788 -0.000003946 -0.000163438 8 1 0.000023841 -0.000002914 -0.000012621 9 1 0.000023841 0.000002914 -0.000012622 10 1 0.000036787 0.000003946 -0.000163436 11 6 0.000162067 -0.000110906 0.001214985 12 6 0.000162067 0.000110907 0.001214986 13 1 0.000023000 0.000044006 0.000155266 14 1 0.000026715 -0.000077147 0.000138635 15 1 0.000023000 -0.000044006 0.000155265 16 1 0.000026716 0.000077146 0.000138635 17 16 -0.000674866 0.000000002 0.000184200 18 8 -0.002490351 -0.000000001 -0.000059485 19 8 0.000842449 0.000000000 -0.001754375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490351 RMS 0.000560922 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 = 0.006394127 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 = 12.94303 # 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 3.093969 0.697439 0.065828 2 6 0 1.901143 1.411630 -0.128251 3 6 0 0.711827 0.711470 -0.300246 4 6 0 0.711827 -0.711470 -0.300246 5 6 0 1.901143 -1.411630 -0.128250 6 6 0 3.093969 -0.697439 0.065828 7 1 0 4.024219 1.241872 0.224575 8 1 0 1.907744 2.499859 -0.125021 9 1 0 1.907744 -2.499859 -0.125020 10 1 0 4.024219 -1.241872 0.224575 11 6 0 -0.644912 -1.328360 -0.387943 12 6 0 -0.644912 1.328360 -0.387944 13 1 0 -0.736085 -2.236025 0.239217 14 1 0 -0.876926 -1.681112 -1.411985 15 1 0 -0.736085 2.236025 0.239216 16 1 0 -0.876926 1.681112 -1.411986 17 16 0 -1.710172 0.000000 0.145156 18 8 0 -1.783434 0.000000 1.588459 19 8 0 -2.937840 0.000000 -0.617090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395394 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431262 3.911497 9 H 3.415592 3.911497 3.431262 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395394 2.158879 11 C 4.276564 3.749317 2.451395 1.492979 2.560619 12 C 3.818796 2.560619 1.492979 2.451395 3.749317 13 H 4.827483 4.516126 3.327942 2.170654 2.787405 14 H 4.858955 4.350942 3.079700 2.168019 3.072175 15 H 4.131177 2.787405 2.170654 3.327942 4.516126 16 H 4.349661 3.072175 2.168019 3.079699 4.350942 17 S 4.855151 3.887036 2.563329 2.563329 3.887036 18 O 5.156926 4.303010 3.209318 3.209318 4.303010 19 O 6.110280 5.064328 3.731843 3.731843 5.064328 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999719 0.000000 10 H 1.089483 2.483743 4.313031 2.486809 0.000000 11 C 3.818796 5.364891 4.608735 2.820920 4.709930 12 C 4.276564 4.709930 2.820920 4.608735 5.364891 13 H 4.131177 5.895462 5.436092 2.681810 4.863029 14 H 4.349661 5.936614 5.185671 3.175061 5.185796 15 H 4.827483 4.863029 2.681810 5.436092 5.895462 16 H 4.858955 5.185796 3.175061 5.185671 5.936614 17 S 4.855151 5.867861 4.405861 4.405861 5.867861 18 O 5.156926 6.093542 4.775992 4.775992 6.093542 19 O 6.110280 7.121862 5.474588 5.474588 7.121862 11 12 13 14 15 11 C 0.000000 12 C 2.656720 0.000000 13 H 1.107022 3.620288 0.000000 14 H 1.107667 3.187383 1.747636 0.000000 15 H 3.620288 1.107022 4.472050 4.253266 0.000000 16 H 3.187383 1.107667 4.253265 3.362224 1.747636 17 S 1.784241 1.784241 2.440799 2.438263 2.440799 18 O 2.639496 2.639496 2.813753 3.556763 2.813753 19 O 2.659806 2.659806 3.252814 2.775854 3.252814 16 17 18 19 16 H 0.000000 17 S 2.438263 0.000000 18 O 3.556763 1.445161 0.000000 19 O 2.775854 1.445057 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966468 0.7006037 0.6240199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713242574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280863922E-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 0.000412762 0.000011543 -0.001079794 2 6 0.000273380 -0.000033371 -0.000133693 3 6 0.000148659 0.000001204 0.000709298 4 6 0.000148658 -0.000001204 0.000709304 5 6 0.000273379 0.000033371 -0.000133691 6 6 0.000412763 -0.000011543 -0.001079803 7 1 0.000033283 -0.000003912 -0.000157102 8 1 0.000022409 -0.000002852 -0.000012379 9 1 0.000022410 0.000002852 -0.000012379 10 1 0.000033283 0.000003912 -0.000157104 11 6 0.000155447 -0.000106524 0.001178750 12 6 0.000155447 0.000106524 0.001178749 13 1 0.000022377 0.000044296 0.000150196 14 1 0.000025489 -0.000074498 0.000136131 15 1 0.000022378 -0.000044296 0.000150198 16 1 0.000025488 0.000074499 0.000136131 17 16 -0.000635461 -0.000000002 0.000178966 18 8 -0.002395763 0.000000002 -0.000081054 19 8 0.000843610 -0.000000001 -0.001680724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395763 RMS 0.000540172 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 = 0.006701880 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 = 13.18734 # 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 3.097900 0.697455 0.055671 2 6 0 1.903637 1.411502 -0.129536 3 6 0 0.713058 0.711385 -0.293589 4 6 0 0.713058 -0.711385 -0.293589 5 6 0 1.903637 -1.411502 -0.129535 6 6 0 3.097900 -0.697454 0.055671 7 1 0 4.029336 1.241905 0.207218 8 1 0 1.910207 2.499740 -0.126430 9 1 0 1.910207 -2.499740 -0.126428 10 1 0 4.029336 -1.241905 0.207219 11 6 0 -0.643368 -1.329307 -0.376787 12 6 0 -0.643368 1.329307 -0.376788 13 1 0 -0.733636 -2.232518 0.257120 14 1 0 -0.874402 -1.690146 -1.398359 15 1 0 -0.733636 2.232519 0.257118 16 1 0 -0.874402 1.690145 -1.398360 17 16 0 -1.712260 0.000000 0.145733 18 8 0 -1.800378 0.000000 1.588216 19 8 0 -2.932112 0.000000 -0.629168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403720 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823004 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403720 7 H 1.089480 2.158880 3.395580 3.881218 3.416514 8 H 2.166104 1.088262 2.158547 3.431098 3.911249 9 H 3.415527 3.911249 3.431098 2.158547 1.088262 10 H 2.156770 3.416514 3.881218 3.395580 2.158880 11 C 4.276899 3.749720 2.451782 1.492863 2.560298 12 C 3.818814 2.560298 1.492863 2.451782 3.749720 13 H 4.827628 4.514820 3.326074 2.170265 2.789047 14 H 4.857368 4.352888 3.083488 2.167607 3.066767 15 H 4.132514 2.789047 2.170265 3.326074 4.514820 16 H 4.344977 3.066767 2.167607 3.083488 4.352888 17 S 4.861295 3.891378 2.565392 2.565392 3.891378 18 O 5.179601 4.320039 3.219413 3.219413 4.320039 19 O 6.108722 5.062256 3.729067 3.729067 5.062256 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486801 0.000000 9 H 2.166104 4.312997 4.999480 0.000000 10 H 1.089480 2.483811 4.312997 2.486801 0.000000 11 C 3.818814 5.365292 4.609233 2.820166 4.709869 12 C 4.276899 4.709869 2.820166 4.609233 5.365292 13 H 4.132514 5.895763 5.434270 2.684851 4.865153 14 H 4.344977 5.934767 5.189123 3.166591 5.179329 15 H 4.827628 4.865153 2.684851 5.434270 5.895763 16 H 4.857368 5.179329 3.166591 5.189123 5.934767 17 S 4.861295 5.874694 4.409653 4.409653 5.874694 18 O 5.179601 6.118419 4.791362 4.791362 6.118419 19 O 6.108722 7.120648 5.472614 5.472614 7.120648 11 12 13 14 15 11 C 0.000000 12 C 2.658615 0.000000 13 H 1.107148 3.618921 0.000000 14 H 1.107786 3.195948 1.747739 0.000000 15 H 3.618921 1.107148 4.465037 4.260014 0.000000 16 H 3.195948 1.107786 4.260014 3.380292 1.747739 17 S 1.783989 1.783989 2.440133 2.437790 2.440133 18 O 2.639502 2.639502 2.809608 3.554386 2.809608 19 O 2.658778 2.658778 3.256215 2.771717 3.256215 16 17 18 19 16 H 0.000000 17 S 2.437790 0.000000 18 O 3.554386 1.445172 0.000000 19 O 2.771717 1.445168 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985596 0.6992536 0.6227097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949021061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021656762E-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 0.000382926 0.000011431 -0.001038888 2 6 0.000256909 -0.000032608 -0.000131148 3 6 0.000142847 0.000001694 0.000679832 4 6 0.000142847 -0.000001693 0.000679826 5 6 0.000256910 0.000032608 -0.000131150 6 6 0.000382925 -0.000011432 -0.001038880 7 1 0.000029960 -0.000003877 -0.000150905 8 1 0.000021027 -0.000002792 -0.000012117 9 1 0.000021027 0.000002792 -0.000012118 10 1 0.000029959 0.000003877 -0.000150904 11 6 0.000148930 -0.000102148 0.001142612 12 6 0.000148930 0.000102149 0.001142613 13 1 0.000021750 0.000044544 0.000145101 14 1 0.000024315 -0.000071820 0.000133590 15 1 0.000021749 -0.000044543 0.000145099 16 1 0.000024317 0.000071819 0.000133589 17 16 -0.000597731 0.000000002 0.000173619 18 8 -0.002302624 -0.000000002 -0.000101283 19 8 0.000843029 0.000000000 -0.001608489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302624 RMS 0.000519828 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 = 0.007030315 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 = 13.43164 # 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 3.101693 0.697471 0.045523 2 6 0 1.906069 1.411376 -0.130843 3 6 0 0.714281 0.711300 -0.286963 4 6 0 0.714281 -0.711301 -0.286963 5 6 0 1.906069 -1.411376 -0.130843 6 6 0 3.101693 -0.697470 0.045524 7 1 0 4.034255 1.241938 0.189903 8 1 0 1.912605 2.499623 -0.127861 9 1 0 1.912605 -2.499623 -0.127860 10 1 0 4.034255 -1.241938 0.189903 11 6 0 -0.641827 -1.330247 -0.365559 12 6 0 -0.641827 1.330246 -0.365560 13 1 0 -0.731170 -2.228889 0.275152 14 1 0 -0.871926 -1.699243 -1.384552 15 1 0 -0.731171 2.228889 0.275151 16 1 0 -0.871926 1.699243 -1.384553 17 16 0 -1.714288 0.000000 0.146313 18 8 0 -1.817292 0.000000 1.587824 19 8 0 -2.926174 0.000000 -0.641185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 1.089478 2.158880 3.395762 3.881335 3.416450 8 H 2.166043 1.088271 2.158562 3.430936 3.911005 9 H 3.415464 3.911005 3.430936 2.158562 1.088271 10 H 2.156808 3.416450 3.881335 3.395762 2.158880 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 C 3.818813 2.559970 1.492750 2.452167 3.750115 13 H 4.827748 4.513468 3.324157 2.169880 2.790733 14 H 4.855821 4.354881 3.087309 2.167207 3.061357 15 H 4.133862 2.790733 2.169880 3.324157 4.513468 16 H 4.340312 3.061357 2.167207 3.087309 4.354881 17 S 4.867267 3.895610 2.567416 2.567416 3.895610 18 O 5.202073 4.336959 3.229495 3.229495 4.336959 19 O 6.106817 5.059941 3.726169 3.726169 5.059941 6 7 8 9 10 6 C 0.000000 7 H 2.156808 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312963 4.999246 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 C 3.818813 5.365670 4.609721 2.819409 4.709785 12 C 4.277215 4.709785 2.819409 4.609721 5.365670 13 H 4.133862 5.896031 5.432384 2.687986 4.867301 14 H 4.340312 5.932964 5.192626 3.158084 5.172876 15 H 4.827748 4.867301 2.687986 5.432384 5.896031 16 H 4.855821 5.172876 3.158084 5.192626 5.932964 17 S 4.867267 5.881331 4.413348 4.413348 5.881331 18 O 5.202073 6.143060 4.806644 4.806643 6.143060 19 O 6.106817 7.119037 5.470412 5.470412 7.119037 11 12 13 14 15 11 C 0.000000 12 C 2.660493 0.000000 13 H 1.107272 3.617450 0.000000 14 H 1.107903 3.204544 1.747842 0.000000 15 H 3.617450 1.107272 4.457779 4.266691 0.000000 16 H 3.204543 1.107903 4.266691 3.398486 1.747842 17 S 1.783744 1.783744 2.439481 2.437324 2.439481 18 O 2.639504 2.639504 2.805480 3.551924 2.805480 19 O 2.657775 2.657775 3.259703 2.767663 3.259703 16 17 18 19 16 H 0.000000 17 S 2.437324 0.000000 18 O 3.551924 1.445186 0.000000 19 O 2.767663 1.445276 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003941 0.6979426 0.6214378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205828257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660233988E-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 0.000354455 0.000011339 -0.000998741 2 6 0.000241054 -0.000031862 -0.000128446 3 6 0.000137081 0.000002164 0.000651126 4 6 0.000137080 -0.000002164 0.000651132 5 6 0.000241054 0.000031862 -0.000128443 6 6 0.000354456 -0.000011339 -0.000998749 7 1 0.000026798 -0.000003845 -0.000144842 8 1 0.000019698 -0.000002733 -0.000011843 9 1 0.000019698 0.000002733 -0.000011842 10 1 0.000026799 0.000003845 -0.000144844 11 6 0.000142514 -0.000097786 0.001106596 12 6 0.000142514 0.000097786 0.001106594 13 1 0.000021115 0.000044747 0.000139984 14 1 0.000023194 -0.000069112 0.000131011 15 1 0.000021116 -0.000044748 0.000139987 16 1 0.000023193 0.000069114 0.000131012 17 16 -0.000561569 -0.000000002 0.000168202 18 8 -0.002210983 0.000000002 -0.000120185 19 8 0.000840735 -0.000000001 -0.001537709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210983 RMS 0.000499888 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 = 0.007381772 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 3.105348 0.697487 0.035386 2 6 0 1.908436 1.411252 -0.132173 3 6 0 0.715496 0.711217 -0.280368 4 6 0 0.715496 -0.711217 -0.280368 5 6 0 1.908436 -1.411252 -0.132172 6 6 0 3.105348 -0.697487 0.035387 7 1 0 4.038975 1.241970 0.172629 8 1 0 1.914937 2.499507 -0.129314 9 1 0 1.914938 -2.499507 -0.129313 10 1 0 4.038975 -1.241970 0.172630 11 6 0 -0.640291 -1.331177 -0.354260 12 6 0 -0.640291 1.331177 -0.354261 13 1 0 -0.728688 -2.225136 0.293310 14 1 0 -0.869495 -1.708400 -1.370564 15 1 0 -0.728689 2.225136 0.293309 16 1 0 -0.869495 1.708400 -1.370565 17 16 0 -1.716257 0.000000 0.146895 18 8 0 -1.834172 0.000000 1.587280 19 8 0 -2.920028 0.000000 -0.653140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391084 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391084 0.000000 6 C 1.394974 2.430525 2.792049 2.410660 1.403615 7 H 1.089476 2.158879 3.395942 3.881451 3.416385 8 H 2.165983 1.088279 2.158578 3.430777 3.910766 9 H 3.415403 3.910766 3.430777 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395942 2.158879 11 C 4.277512 3.750500 2.452548 1.492638 2.559638 12 C 3.818796 2.559638 1.492638 2.452548 3.750500 13 H 4.827844 4.512070 3.322189 2.169498 2.792466 14 H 4.854314 4.356919 3.091160 2.166818 3.055947 15 H 4.135223 2.792466 2.169498 3.322189 4.512070 16 H 4.335668 3.055947 2.166818 3.091160 4.356919 17 S 4.873068 3.899732 2.569398 2.569398 3.899732 18 O 5.224339 4.353764 3.239560 3.239560 4.353764 19 O 6.104565 5.057381 3.723147 3.723147 5.057381 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415403 2.486786 0.000000 9 H 2.165983 4.312929 4.999015 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 C 3.818796 5.366026 4.610199 2.818651 4.709682 12 C 4.277512 4.709682 2.818651 4.610199 5.366026 13 H 4.135223 5.896270 5.430435 2.691217 4.869476 14 H 4.335668 5.931206 5.196177 3.149543 5.166438 15 H 4.827844 4.869476 2.691217 5.430435 5.896270 16 H 4.854314 5.166438 3.149543 5.196177 5.931207 17 S 4.873068 5.887771 4.416945 4.416945 5.887771 18 O 5.224339 6.167462 4.821831 4.821831 6.167462 19 O 6.104565 7.117030 5.467982 5.467982 7.117030 11 12 13 14 15 11 C 0.000000 12 C 2.662353 0.000000 13 H 1.107395 3.615870 0.000000 14 H 1.108018 3.213166 1.747947 0.000000 15 H 3.615870 1.107395 4.450271 4.273290 0.000000 16 H 3.213166 1.108018 4.273290 3.416800 1.747947 17 S 1.783505 1.783505 2.438843 2.436867 2.438843 18 O 2.639501 2.639501 2.801372 3.549377 2.801372 19 O 2.656795 2.656795 3.263275 2.763696 3.263275 16 17 18 19 16 H 0.000000 17 S 2.436867 0.000000 18 O 3.549377 1.445203 0.000000 19 O 2.763696 1.445380 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021521 0.6966706 0.6202039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483693616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198516287E-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 0.000327333 0.000011241 -0.000959384 2 6 0.000225778 -0.000031130 -0.000125596 3 6 0.000131383 0.000002634 0.000623188 4 6 0.000131384 -0.000002633 0.000623182 5 6 0.000225779 0.000031130 -0.000125599 6 6 0.000327332 -0.000011242 -0.000959376 7 1 0.000023802 -0.000003813 -0.000138916 8 1 0.000018419 -0.000002674 -0.000011554 9 1 0.000018419 0.000002674 -0.000011555 10 1 0.000023802 0.000003813 -0.000138914 11 6 0.000136209 -0.000093449 0.001070724 12 6 0.000136208 0.000093450 0.001070726 13 1 0.000020478 0.000044907 0.000134856 14 1 0.000022119 -0.000066384 0.000128399 15 1 0.000020477 -0.000044906 0.000134853 16 1 0.000022120 0.000066381 0.000128398 17 16 -0.000526971 0.000000003 0.000162729 18 8 -0.002120875 -0.000000003 -0.000137764 19 8 0.000836805 0.000000000 -0.001468396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120875 RMS 0.000480350 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 = 0.007757517 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 = 13.92025 # 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 3.108865 0.697504 0.025260 2 6 0 1.910738 1.411130 -0.133524 3 6 0 0.716701 0.711135 -0.273803 4 6 0 0.716701 -0.711135 -0.273803 5 6 0 1.910738 -1.411130 -0.133524 6 6 0 3.108865 -0.697503 0.025261 7 1 0 4.043499 1.242001 0.155397 8 1 0 1.917203 2.499394 -0.130788 9 1 0 1.917203 -2.499394 -0.130787 10 1 0 4.043499 -1.242001 0.155398 11 6 0 -0.638760 -1.332096 -0.342893 12 6 0 -0.638760 1.332096 -0.342893 13 1 0 -0.726191 -2.221255 0.311589 14 1 0 -0.867110 -1.717613 -1.356396 15 1 0 -0.726191 2.221255 0.311587 16 1 0 -0.867110 1.717612 -1.356397 17 16 0 -1.718167 0.000000 0.147479 18 8 0 -1.851016 0.000000 1.586584 19 8 0 -2.913676 0.000000 -0.665030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 1.089474 2.158877 3.396118 3.881564 3.416321 8 H 2.165923 1.088287 2.158594 3.430620 3.910531 9 H 3.415343 3.910531 3.430620 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396118 2.158877 11 C 4.277793 3.750876 2.452925 1.492529 2.559301 12 C 3.818762 2.559301 1.492529 2.452925 3.750876 13 H 4.827918 4.510626 3.320170 2.169121 2.794248 14 H 4.852849 4.359000 3.095041 2.166440 3.050539 15 H 4.136600 2.794248 2.169121 3.320170 4.510626 16 H 4.331048 3.050539 2.166440 3.095041 4.359000 17 S 4.878698 3.903742 2.571337 2.571337 3.903742 18 O 5.246395 4.370452 3.249603 3.249603 4.370452 19 O 6.101968 5.054577 3.720001 3.720001 5.054577 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415343 2.486780 0.000000 9 H 2.165923 4.312896 4.998788 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 C 3.818762 5.366360 4.610667 2.817893 4.709561 12 C 4.277793 4.709561 2.817893 4.610667 5.366360 13 H 4.136600 5.896480 5.428421 2.694548 4.871681 14 H 4.331048 5.929495 5.199775 3.140971 5.160020 15 H 4.827918 4.871681 2.694548 5.428421 5.896480 16 H 4.852849 5.160020 3.140971 5.199775 5.929495 17 S 4.878698 5.894016 4.420443 4.420443 5.894016 18 O 5.246395 6.191620 4.836921 4.836921 6.191620 19 O 6.101968 7.114629 5.465324 5.465324 7.114629 11 12 13 14 15 11 C 0.000000 12 C 2.664193 0.000000 13 H 1.107517 3.614180 0.000000 14 H 1.108132 3.221809 1.748052 0.000000 15 H 3.614180 1.107517 4.442511 4.279802 0.000000 16 H 3.221809 1.108132 4.279802 3.435224 1.748052 17 S 1.783274 1.783274 2.438221 2.436418 2.438221 18 O 2.639493 2.639493 2.797288 3.546744 2.797288 19 O 2.655841 2.655841 3.266932 2.759821 3.266932 16 17 18 19 16 H 0.000000 17 S 2.436418 0.000000 18 O 3.546744 1.445223 0.000000 19 O 2.759821 1.445480 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038352 0.6954374 0.6190080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782639307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638411631E-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 0.000301522 0.000011135 -0.000920782 2 6 0.000211079 -0.000030412 -0.000122623 3 6 0.000125764 0.000003106 0.000595980 4 6 0.000125764 -0.000003106 0.000595987 5 6 0.000211079 0.000030412 -0.000122620 6 6 0.000301523 -0.000011135 -0.000920789 7 1 0.000020964 -0.000003781 -0.000133118 8 1 0.000017191 -0.000002617 -0.000011256 9 1 0.000017191 0.000002617 -0.000011255 10 1 0.000020965 0.000003781 -0.000133120 11 6 0.000130015 -0.000089145 0.001035022 12 6 0.000130015 0.000089145 0.001035020 13 1 0.000019835 0.000045018 0.000129713 14 1 0.000021095 -0.000063631 0.000125752 15 1 0.000019836 -0.000045019 0.000129715 16 1 0.000021094 0.000063634 0.000125753 17 16 -0.000493905 -0.000000003 0.000157216 18 8 -0.002032331 0.000000003 -0.000154030 19 8 0.000831304 -0.000000001 -0.001400565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032331 RMS 0.000461211 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 = 0.008159536 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 = 14.16455 # 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 3.112246 0.697521 0.015146 2 6 0 1.912974 1.411011 -0.134896 3 6 0 0.717895 0.711053 -0.267268 4 6 0 0.717895 -0.711054 -0.267268 5 6 0 1.912974 -1.411011 -0.134896 6 6 0 3.112246 -0.697520 0.015146 7 1 0 4.047827 1.242031 0.138208 8 1 0 1.919400 2.499283 -0.132282 9 1 0 1.919401 -2.499283 -0.132281 10 1 0 4.047827 -1.242031 0.138208 11 6 0 -0.637234 -1.333005 -0.331457 12 6 0 -0.637235 1.333004 -0.331458 13 1 0 -0.723680 -2.217246 0.329983 14 1 0 -0.864770 -1.726876 -1.342048 15 1 0 -0.723680 2.217246 0.329982 16 1 0 -0.864770 1.726875 -1.342049 17 16 0 -1.720018 0.000000 0.148065 18 8 0 -1.867819 0.000000 1.585734 19 8 0 -2.907116 0.000000 -0.676852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391286 0.000000 4 C 2.792267 2.439035 1.422107 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410986 1.403508 7 H 1.089472 2.158874 3.396291 3.881674 3.416257 8 H 2.165863 1.088294 2.158611 3.430466 3.910300 9 H 3.415284 3.910300 3.430466 2.158611 1.088294 10 H 2.156923 3.416257 3.881674 3.396291 2.158874 11 C 4.278057 3.751242 2.453298 1.492421 2.558962 12 C 3.818714 2.558962 1.492421 2.453298 3.751242 13 H 4.827972 4.509136 3.318100 2.168747 2.796081 14 H 4.851425 4.361125 3.098948 2.166074 3.045135 15 H 4.137996 2.796081 2.168747 3.318100 4.509135 16 H 4.326454 3.045135 2.166074 3.098948 4.361125 17 S 4.884156 3.907640 2.573232 2.573232 3.907640 18 O 5.268237 4.387016 3.259621 3.259621 4.387016 19 O 6.099026 5.051528 3.716728 3.716728 5.051528 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998566 0.000000 10 H 1.089472 2.484062 4.312864 2.486775 0.000000 11 C 3.818714 5.366675 4.611126 2.817137 4.709423 12 C 4.278057 4.709423 2.817137 4.611126 5.366675 13 H 4.137996 5.896665 5.426344 2.697982 4.873920 14 H 4.326454 5.927831 5.203418 3.132372 5.153624 15 H 4.827972 4.873920 2.697982 5.426344 5.896665 16 H 4.851425 5.153624 3.132372 5.203418 5.927831 17 S 4.884156 5.900066 4.423842 4.423842 5.900066 18 O 5.268237 6.215532 4.851909 4.851909 6.215532 19 O 6.099026 7.111835 5.462439 5.462439 7.111835 11 12 13 14 15 11 C 0.000000 12 C 2.666009 0.000000 13 H 1.107637 3.612375 0.000000 14 H 1.108242 3.230469 1.748158 0.000000 15 H 3.612375 1.107637 4.434492 4.286221 0.000000 16 H 3.230469 1.108242 4.286221 3.453751 1.748158 17 S 1.783049 1.783049 2.437615 2.435978 2.437615 18 O 2.639481 2.639481 2.793232 3.544025 2.793232 19 O 2.654913 2.654913 3.270671 2.756041 3.270671 16 17 18 19 16 H 0.000000 17 S 2.435978 0.000000 18 O 3.544025 1.445245 0.000000 19 O 2.756041 1.445576 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054452 0.6942430 0.6178497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102684747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981811947E-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 0.000276988 0.000011025 -0.000882963 2 6 0.000196954 -0.000029709 -0.000119526 3 6 0.000120228 0.000003573 0.000569516 4 6 0.000120229 -0.000003572 0.000569509 5 6 0.000196955 0.000029709 -0.000119530 6 6 0.000276987 -0.000011026 -0.000882956 7 1 0.000018281 -0.000003750 -0.000127455 8 1 0.000016013 -0.000002561 -0.000010946 9 1 0.000016013 0.000002561 -0.000010947 10 1 0.000018280 0.000003750 -0.000127453 11 6 0.000123938 -0.000084882 0.000999503 12 6 0.000123938 0.000084883 0.000999505 13 1 0.000019192 0.000045083 0.000124569 14 1 0.000020115 -0.000060867 0.000123074 15 1 0.000019191 -0.000045082 0.000124567 16 1 0.000020116 0.000060865 0.000123073 17 16 -0.000462328 0.000000004 0.000151680 18 8 -0.001945377 -0.000000003 -0.000168996 19 8 0.000824287 0.000000000 -0.001334224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945377 RMS 0.000442468 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 = 0.008587131 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 = 14.40886 # 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 3.115490 0.697538 0.005043 2 6 0 1.915144 1.410894 -0.136289 3 6 0 0.719079 0.710973 -0.260763 4 6 0 0.719079 -0.710973 -0.260762 5 6 0 1.915144 -1.410894 -0.136288 6 6 0 3.115490 -0.697538 0.005043 7 1 0 4.051961 1.242060 0.121060 8 1 0 1.921530 2.499174 -0.133796 9 1 0 1.921530 -2.499174 -0.133794 10 1 0 4.051961 -1.242060 0.121061 11 6 0 -0.635714 -1.333900 -0.319955 12 6 0 -0.635714 1.333900 -0.319956 13 1 0 -0.721155 -2.213106 0.348489 14 1 0 -0.862474 -1.736187 -1.327519 15 1 0 -0.721155 2.213107 0.348487 16 1 0 -0.862474 1.736186 -1.327520 17 16 0 -1.721810 0.000000 0.148653 18 8 0 -1.884578 0.000000 1.584728 19 8 0 -2.900351 0.000000 -0.688604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430286 2.821788 2.438931 1.391385 0.000000 6 C 1.395075 2.430286 2.792372 2.411144 1.403453 7 H 1.089469 2.158871 3.396461 3.881782 3.416194 8 H 2.165804 1.088302 2.158627 3.430314 3.910074 9 H 3.415228 3.910074 3.430314 2.158627 1.088302 10 H 2.156960 3.416194 3.881782 3.396461 2.158871 11 C 4.278305 3.751600 2.453666 1.492316 2.558620 12 C 3.818653 2.558620 1.492316 2.453666 3.751600 13 H 4.828006 4.507600 3.315977 2.168378 2.797968 14 H 4.850045 4.363291 3.102881 2.165720 3.039738 15 H 4.139413 2.797968 2.168378 3.315977 4.507600 16 H 4.321887 3.039738 2.165720 3.102881 4.363291 17 S 4.889443 3.911425 2.575081 2.575081 3.911425 18 O 5.289862 4.403454 3.269610 3.269610 4.403454 19 O 6.095740 5.048234 3.713328 3.713328 5.048234 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165804 4.312832 4.998348 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 C 3.818653 5.366970 4.611574 2.816384 4.709271 12 C 4.278305 4.709271 2.816384 4.611574 5.366970 13 H 4.139413 5.896824 5.424202 2.701521 4.876196 14 H 4.321887 5.926214 5.207105 3.123749 5.147254 15 H 4.828006 4.876196 2.701521 5.424202 5.896824 16 H 4.850045 5.147254 3.123749 5.207105 5.926214 17 S 4.889443 5.905922 4.427141 4.427141 5.905922 18 O 5.289862 6.239194 4.866791 4.866791 6.239193 19 O 6.095740 7.108651 5.459324 5.459324 7.108651 11 12 13 14 15 11 C 0.000000 12 C 2.667800 0.000000 13 H 1.107755 3.610453 0.000000 14 H 1.108351 3.239141 1.748264 0.000000 15 H 3.610453 1.107755 4.426213 4.292539 0.000000 16 H 3.239141 1.108351 4.292539 3.472373 1.748264 17 S 1.782831 1.782831 2.437024 2.435547 2.437024 18 O 2.639464 2.639464 2.789209 3.541219 2.789209 19 O 2.654010 2.654010 3.274492 2.752362 3.274492 16 17 18 19 16 H 0.000000 17 S 2.435547 0.000000 18 O 3.541219 1.445270 0.000000 19 O 2.752362 1.445669 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069839 0.6930871 0.6167290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443871464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230590754E-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 0.000253694 0.000010908 -0.000845899 2 6 0.000183394 -0.000029023 -0.000116333 3 6 0.000114785 0.000004027 0.000543763 4 6 0.000114785 -0.000004027 0.000543769 5 6 0.000183393 0.000029022 -0.000116330 6 6 0.000253695 -0.000010907 -0.000845906 7 1 0.000015746 -0.000003720 -0.000121916 8 1 0.000014888 -0.000002504 -0.000010627 9 1 0.000014888 0.000002504 -0.000010626 10 1 0.000015746 0.000003720 -0.000121917 11 6 0.000118001 -0.000080713 0.000964192 12 6 0.000118001 0.000080713 0.000964190 13 1 0.000018543 0.000045096 0.000119433 14 1 0.000019182 -0.000058075 0.000120336 15 1 0.000018544 -0.000045097 0.000119436 16 1 0.000019181 0.000058077 0.000120336 17 16 -0.000432211 -0.000000004 0.000146119 18 8 -0.001860049 0.000000003 -0.000182617 19 8 0.000815794 0.000000000 -0.001269401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860049 RMS 0.000424117 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 = 0.009039630 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 = 14.65316 # 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 3.118596 0.697555 -0.005048 2 6 0 1.917246 1.410779 -0.137700 3 6 0 0.720250 0.710895 -0.254286 4 6 0 0.720250 -0.710895 -0.254285 5 6 0 1.917246 -1.410779 -0.137700 6 6 0 3.118597 -0.697555 -0.005048 7 1 0 4.055902 1.242088 0.103955 8 1 0 1.923591 2.499068 -0.135327 9 1 0 1.923591 -2.499068 -0.135326 10 1 0 4.055902 -1.242088 0.103955 11 6 0 -0.634200 -1.334781 -0.308388 12 6 0 -0.634200 1.334781 -0.308389 13 1 0 -0.718617 -2.208835 0.367100 14 1 0 -0.860222 -1.745540 -1.312813 15 1 0 -0.718617 2.208835 0.367099 16 1 0 -0.860222 1.745539 -1.312813 17 16 0 -1.723543 0.000000 0.149241 18 8 0 -1.901291 0.000000 1.583567 19 8 0 -2.893381 0.000000 -0.700284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 1.089467 2.158866 3.396627 3.881887 3.416131 8 H 2.165747 1.088309 2.158644 3.430166 3.909853 9 H 3.415173 3.909853 3.430166 2.158644 1.088309 10 H 2.156997 3.416131 3.881887 3.396627 2.158866 11 C 4.278538 3.751948 2.454028 1.492212 2.558278 12 C 3.818580 2.558278 1.492212 2.454028 3.751948 13 H 4.828023 4.506019 3.313801 2.168014 2.799909 14 H 4.848706 4.365497 3.106838 2.165378 3.034351 15 H 4.140854 2.799909 2.168014 3.313801 4.506019 16 H 4.317351 3.034351 2.165378 3.106838 4.365497 17 S 4.894558 3.915096 2.576884 2.576884 3.915096 18 O 5.311267 4.419761 3.279566 3.279566 4.419761 19 O 6.092110 5.044693 3.709800 3.709800 5.044693 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165747 4.312801 4.998135 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 C 3.818580 5.367247 4.612011 2.815637 4.709106 12 C 4.278538 4.709106 2.815637 4.612011 5.367247 13 H 4.140854 5.896961 5.421996 2.705168 4.878512 14 H 4.317351 5.924645 5.210833 3.115108 5.140911 15 H 4.828023 4.878512 2.705168 5.421996 5.896961 16 H 4.848706 5.140911 3.115108 5.210833 5.924645 17 S 4.894558 5.911583 4.430339 4.430339 5.911583 18 O 5.311267 6.262602 4.881563 4.881563 6.262602 19 O 6.092110 7.105077 5.455982 5.455982 7.105077 11 12 13 14 15 11 C 0.000000 12 C 2.669563 0.000000 13 H 1.107872 3.608410 0.000000 14 H 1.108457 3.247819 1.748370 0.000000 15 H 3.608410 1.107872 4.417670 4.298747 0.000000 16 H 3.247819 1.108457 4.298748 3.491078 1.748370 17 S 1.782620 1.782620 2.436450 2.435125 2.436450 18 O 2.639443 2.639443 2.785222 3.538326 2.785222 19 O 2.653134 2.653134 3.278392 2.748788 3.278392 16 17 18 19 16 H 0.000000 17 S 2.435125 0.000000 18 O 3.538326 1.445298 0.000000 19 O 2.748788 1.445757 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084527 0.6919698 0.6156457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806163193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386599395E-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 0.000231611 0.000010786 -0.000809603 2 6 0.000170396 -0.000028354 -0.000113031 3 6 0.000109448 0.000004499 0.000518719 4 6 0.000109448 -0.000004498 0.000518714 5 6 0.000170397 0.000028354 -0.000113034 6 6 0.000231610 -0.000010787 -0.000809596 7 1 0.000013355 -0.000003689 -0.000116509 8 1 0.000013809 -0.000002451 -0.000010301 9 1 0.000013809 0.000002451 -0.000010302 10 1 0.000013355 0.000003689 -0.000116508 11 6 0.000112152 -0.000076553 0.000929099 12 6 0.000112153 0.000076554 0.000929100 13 1 0.000017897 0.000045060 0.000114294 14 1 0.000018290 -0.000055291 0.000117593 15 1 0.000017896 -0.000045059 0.000114292 16 1 0.000018291 0.000055289 0.000117592 17 16 -0.000403505 0.000000004 0.000140583 18 8 -0.001776332 -0.000000003 -0.000195035 19 8 0.000805920 -0.000000001 -0.001206067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776332 RMS 0.000406150 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 = 0.009533111 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 = 14.89747 # 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 3.121567 0.697573 -0.015127 2 6 0 1.919280 1.410668 -0.139131 3 6 0 0.721409 0.710817 -0.247837 4 6 0 0.721409 -0.710817 -0.247837 5 6 0 1.919280 -1.410668 -0.139130 6 6 0 3.121567 -0.697572 -0.015126 7 1 0 4.059651 1.242115 0.086892 8 1 0 1.925583 2.498964 -0.136876 9 1 0 1.925583 -2.498964 -0.136875 10 1 0 4.059651 -1.242115 0.086892 11 6 0 -0.632692 -1.335648 -0.296759 12 6 0 -0.632692 1.335648 -0.296759 13 1 0 -0.716069 -2.204429 0.385811 14 1 0 -0.858012 -1.754930 -1.297927 15 1 0 -0.716069 2.204429 0.385810 16 1 0 -0.858012 1.754929 -1.297928 17 16 0 -1.725217 0.000000 0.149830 18 8 0 -1.917954 0.000000 1.582250 19 8 0 -2.886207 0.000000 -0.711889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821335 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 1.089466 2.158861 3.396789 3.881990 3.416069 8 H 2.165690 1.088317 2.158660 3.430021 3.909637 9 H 3.415120 3.909637 3.430021 2.158660 1.088317 10 H 2.157034 3.416069 3.881990 3.396789 2.158861 11 C 4.278757 3.752287 2.454384 1.492111 2.557936 12 C 3.818497 2.557936 1.492111 2.454384 3.752287 13 H 4.828024 4.504393 3.311573 2.167655 2.801908 14 H 4.847412 4.367742 3.110815 2.165048 3.028974 15 H 4.142320 2.801908 2.167655 3.311573 4.504393 16 H 4.312846 3.028974 2.165048 3.110815 4.367742 17 S 4.899503 3.918653 2.578639 2.578639 3.918653 18 O 5.332447 4.435933 3.289485 3.289485 4.435933 19 O 6.088138 5.040907 3.706143 3.706143 5.040907 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165690 4.312770 4.997928 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 C 3.818497 5.367507 4.612438 2.814896 4.708930 12 C 4.278757 4.708930 2.814896 4.612438 5.367507 13 H 4.142320 5.897077 5.419726 2.708925 4.880871 14 H 4.312846 5.923125 5.214600 3.106450 5.134600 15 H 4.828024 4.880871 2.708925 5.419726 5.897077 16 H 4.847412 5.134600 3.106450 5.214600 5.923125 17 S 4.899503 5.917052 4.433436 4.433436 5.917052 18 O 5.332447 6.285754 4.896222 4.896222 6.285754 19 O 6.088138 7.101115 5.452410 5.452410 7.101115 11 12 13 14 15 11 C 0.000000 12 C 2.671296 0.000000 13 H 1.107986 3.606244 0.000000 14 H 1.108560 3.256498 1.748477 0.000000 15 H 3.606244 1.107986 4.408859 4.304840 0.000000 16 H 3.256498 1.108560 4.304840 3.509859 1.748477 17 S 1.782416 1.782416 2.435893 2.434712 2.435893 18 O 2.639418 2.639418 2.781277 3.535346 2.781277 19 O 2.652285 2.652285 3.282370 2.745322 3.282370 16 17 18 19 16 H 0.000000 17 S 2.434712 0.000000 18 O 3.535346 1.445328 0.000000 19 O 2.745322 1.445842 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098535 0.6908908 0.6145996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189596102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451656953E-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 0.000210697 0.000010663 -0.000774048 2 6 0.000157952 -0.000027703 -0.000109645 3 6 0.000104215 0.000004956 0.000494353 4 6 0.000104215 -0.000004956 0.000494358 5 6 0.000157952 0.000027702 -0.000109643 6 6 0.000210698 -0.000010662 -0.000774054 7 1 0.000011102 -0.000003660 -0.000111225 8 1 0.000012778 -0.000002399 -0.000009970 9 1 0.000012778 0.000002399 -0.000009969 10 1 0.000011103 0.000003660 -0.000111227 11 6 0.000106435 -0.000072464 0.000894244 12 6 0.000106435 0.000072464 0.000894242 13 1 0.000017248 0.000044972 0.000109159 14 1 0.000017443 -0.000052495 0.000114820 15 1 0.000017249 -0.000044973 0.000109161 16 1 0.000017442 0.000052497 0.000114820 17 16 -0.000376175 -0.000000004 0.000135064 18 8 -0.001694258 0.000000003 -0.000206205 19 8 0.000794691 0.000000000 -0.001144237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694258 RMS 0.000388563 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 = 0.010063536 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 = 15.14177 # 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 3.124402 0.697590 -0.025192 2 6 0 1.921246 1.410559 -0.140579 3 6 0 0.722554 0.710741 -0.241416 4 6 0 0.722554 -0.710742 -0.241416 5 6 0 1.921246 -1.410559 -0.140578 6 6 0 3.124402 -0.697590 -0.025192 7 1 0 4.063208 1.242141 0.069870 8 1 0 1.927505 2.498862 -0.138442 9 1 0 1.927505 -2.498862 -0.138440 10 1 0 4.063208 -1.242141 0.069871 11 6 0 -0.631191 -1.336498 -0.285068 12 6 0 -0.631191 1.336498 -0.285068 13 1 0 -0.713510 -2.199888 0.404617 14 1 0 -0.855845 -1.764353 -1.282864 15 1 0 -0.713510 2.199888 0.404616 16 1 0 -0.855845 1.764353 -1.282865 17 16 0 -1.726831 0.000000 0.150420 18 8 0 -1.934564 0.000000 1.580774 19 8 0 -2.878829 0.000000 -0.723417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403290 7 H 1.089464 2.158855 3.396948 3.882090 3.416008 8 H 2.165634 1.088324 2.158677 3.429879 3.909427 9 H 3.415069 3.909427 3.429879 2.158677 1.088324 10 H 2.157070 3.416008 3.882090 3.396948 2.158855 11 C 4.278963 3.752617 2.454735 1.492013 2.557596 12 C 3.818405 2.557596 1.492013 2.454735 3.752617 13 H 4.828010 4.502722 3.309291 2.167302 2.803965 14 H 4.846160 4.370025 3.114812 2.164730 3.023611 15 H 4.143815 2.803965 2.167302 3.309291 4.502722 16 H 4.308374 3.023611 2.164730 3.114812 4.370025 17 S 4.904277 3.922094 2.580345 2.580345 3.922094 18 O 5.353400 4.451966 3.299364 3.299364 4.451966 19 O 6.083825 5.036874 3.702356 3.702356 5.036874 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486759 0.000000 9 H 2.165634 4.312741 4.997725 0.000000 10 H 1.089464 2.484282 4.312741 2.486759 0.000000 11 C 3.818405 5.367751 4.612853 2.814163 4.708744 12 C 4.278963 4.708744 2.814163 4.612853 5.367751 13 H 4.143815 5.897174 5.417392 2.712795 4.883275 14 H 4.308374 5.921654 5.218405 3.097781 5.128322 15 H 4.828010 4.883275 2.712795 5.417392 5.897174 16 H 4.846160 5.128322 3.097781 5.218405 5.921654 17 S 4.904277 5.922327 4.436432 4.436432 5.922327 18 O 5.353400 6.308646 4.910762 4.910762 6.308646 19 O 6.083825 7.096767 5.448611 5.448611 7.096767 11 12 13 14 15 11 C 0.000000 12 C 2.672996 0.000000 13 H 1.108099 3.603952 0.000000 14 H 1.108660 3.265172 1.748583 0.000000 15 H 3.603952 1.108099 4.399777 4.310808 0.000000 16 H 3.265172 1.108660 4.310808 3.528706 1.748583 17 S 1.782219 1.782219 2.435353 2.434309 2.435353 18 O 2.639389 2.639389 2.777378 3.532280 2.777378 19 O 2.651463 2.651463 3.286423 2.741968 3.286423 16 17 18 19 16 H 0.000000 17 S 2.434309 0.000000 18 O 3.532280 1.445360 0.000000 19 O 2.741968 1.445922 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111879 0.6898501 0.6135907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594176567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427571994E-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 0.000190925 0.000010532 -0.000739250 2 6 0.000146052 -0.000027068 -0.000106173 3 6 0.000099097 0.000005410 0.000470672 4 6 0.000099097 -0.000005410 0.000470667 5 6 0.000146053 0.000027069 -0.000106175 6 6 0.000190924 -0.000010533 -0.000739244 7 1 0.000008984 -0.000003632 -0.000106068 8 1 0.000011794 -0.000002349 -0.000009631 9 1 0.000011793 0.000002349 -0.000009632 10 1 0.000008984 0.000003632 -0.000106067 11 6 0.000100840 -0.000068449 0.000859633 12 6 0.000100840 0.000068450 0.000859634 13 1 0.000016601 0.000044833 0.000104041 14 1 0.000016635 -0.000049702 0.000112019 15 1 0.000016601 -0.000044833 0.000104039 16 1 0.000016636 0.000049700 0.000112018 17 16 -0.000350197 0.000000004 0.000129581 18 8 -0.001613828 -0.000000003 -0.000216157 19 8 0.000782168 -0.000000001 -0.001083909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613828 RMS 0.000371351 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 = 0.010634554 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 = 15.38607 # 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 3.127100 0.697607 -0.035244 2 6 0 1.923142 1.410453 -0.142045 3 6 0 0.723686 0.710667 -0.235023 4 6 0 0.723686 -0.710667 -0.235022 5 6 0 1.923142 -1.410453 -0.142044 6 6 0 3.127100 -0.697607 -0.035244 7 1 0 4.066576 1.242167 0.052891 8 1 0 1.929357 2.498764 -0.140023 9 1 0 1.929357 -2.498764 -0.140022 10 1 0 4.066576 -1.242166 0.052892 11 6 0 -0.629696 -1.337331 -0.273317 12 6 0 -0.629697 1.337331 -0.273317 13 1 0 -0.710942 -2.195211 0.423513 14 1 0 -0.853719 -1.773805 -1.267625 15 1 0 -0.710943 2.195211 0.423511 16 1 0 -0.853719 1.773804 -1.267626 17 16 0 -1.728387 0.000000 0.151009 18 8 0 -1.951117 0.000000 1.579139 19 8 0 -2.871250 0.000000 -0.734866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429987 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 1.089462 2.158849 3.397102 3.882187 3.415948 8 H 2.165579 1.088331 2.158693 3.429740 3.909222 9 H 3.415019 3.909222 3.429740 2.158693 1.088331 10 H 2.157106 3.415948 3.882187 3.397102 2.158849 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 C 3.818304 2.557257 1.491917 2.455078 3.752937 13 H 4.827984 4.501007 3.306955 2.166955 2.806083 14 H 4.844952 4.372343 3.118826 2.164425 3.018264 15 H 4.145340 2.806083 2.166955 3.306955 4.501007 16 H 4.303939 3.018264 2.164425 3.118826 4.372343 17 S 4.908880 3.925420 2.582000 2.582000 3.925420 18 O 5.374122 4.467856 3.309199 3.309199 4.467856 19 O 6.079172 5.032595 3.698439 3.698439 5.032595 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997528 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 C 3.818304 5.367979 4.613257 2.813440 4.708550 12 C 4.279156 4.708550 2.813440 4.613257 5.367979 13 H 4.145340 5.897254 5.414993 2.716780 4.885728 14 H 4.303939 5.920232 5.222245 3.089104 5.122081 15 H 4.827984 4.885728 2.716780 5.414993 5.897254 16 H 4.844952 5.122081 3.089104 5.222245 5.920232 17 S 4.908880 5.927411 4.439325 4.439325 5.927411 18 O 5.374122 6.331275 4.925182 4.925182 6.331275 19 O 6.079172 7.092035 5.444583 5.444583 7.092035 11 12 13 14 15 11 C 0.000000 12 C 2.674662 0.000000 13 H 1.108210 3.601531 0.000000 14 H 1.108758 3.273836 1.748689 0.000000 15 H 3.601531 1.108210 4.390422 4.316644 0.000000 16 H 3.273836 1.108758 4.316644 3.547609 1.748689 17 S 1.782029 1.782029 2.434831 2.433917 2.434831 18 O 2.639356 2.639356 2.773528 3.529127 2.773528 19 O 2.650668 2.650668 3.290550 2.738730 3.290550 16 17 18 19 16 H 0.000000 17 S 2.433917 0.000000 18 O 3.529127 1.445394 0.000000 19 O 2.738730 1.445998 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124575 0.6888475 0.6126187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019906269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.chk" B after Tr= 0.000215 0.000000 0.000355 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316113497E-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 0.000172267 0.000010381 -0.000705171 2 6 0.000134672 -0.000026454 -0.000102637 3 6 0.000094108 0.000005878 0.000447638 4 6 0.000094108 -0.000005879 0.000447646 5 6 0.000134672 0.000026453 -0.000102634 6 6 0.000172268 -0.000010381 -0.000705178 7 1 0.000006994 -0.000003604 -0.000101031 8 1 0.000010857 -0.000002300 -0.000009289 9 1 0.000010857 0.000002300 -0.000009288 10 1 0.000006995 0.000003604 -0.000101032 11 6 0.000095363 -0.000064506 0.000825287 12 6 0.000095363 0.000064506 0.000825285 13 1 0.000015953 0.000044640 0.000098936 14 1 0.000015869 -0.000046908 0.000109188 15 1 0.000015954 -0.000044641 0.000098939 16 1 0.000015868 0.000046911 0.000109189 17 16 -0.000325538 -0.000000005 0.000124137 18 8 -0.001535047 0.000000003 -0.000224927 19 8 0.000768417 0.000000000 -0.001025058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535047 RMS 0.000354506 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 = 0.011251750 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 = 15.63038 # 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 3.129663 0.697625 -0.045283 2 6 0 1.924968 1.410350 -0.143527 3 6 0 0.724802 0.710595 -0.228656 4 6 0 0.724802 -0.710595 -0.228655 5 6 0 1.924969 -1.410350 -0.143527 6 6 0 3.129663 -0.697625 -0.045283 7 1 0 4.069755 1.242191 0.035953 8 1 0 1.931138 2.498668 -0.141620 9 1 0 1.931138 -2.498668 -0.141618 10 1 0 4.069755 -1.242191 0.035954 11 6 0 -0.628209 -1.338145 -0.261507 12 6 0 -0.628209 1.338145 -0.261508 13 1 0 -0.708367 -2.190395 0.442491 14 1 0 -0.851634 -1.783280 -1.252210 15 1 0 -0.708367 2.190395 0.442490 16 1 0 -0.851634 1.783279 -1.252211 17 16 0 -1.729883 0.000000 0.151598 18 8 0 -1.967612 0.000000 1.577345 19 8 0 -2.863469 0.000000 -0.746234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429917 2.820700 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 1.089460 2.158842 3.397252 3.882280 3.415888 8 H 2.165526 1.088337 2.158710 3.429605 3.909023 9 H 3.414972 3.909023 3.429605 2.158710 1.088337 10 H 2.157141 3.415888 3.882280 3.397252 2.158842 11 C 4.279337 3.753247 2.455414 1.491824 2.556922 12 C 3.818197 2.556922 1.491824 2.455414 3.753247 13 H 4.827946 4.499249 3.304566 2.166615 2.808263 14 H 4.843789 4.374696 3.122855 2.164132 3.012935 15 H 4.146898 2.808263 2.166615 3.304566 4.499249 16 H 4.299540 3.012935 2.164132 3.122855 4.374696 17 S 4.913312 3.928629 2.583605 2.583605 3.928629 18 O 5.394610 4.483600 3.318987 3.318987 4.483600 19 O 6.074179 5.028069 3.694390 3.694390 5.028069 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165526 4.312684 4.997336 0.000000 10 H 1.089460 2.484382 4.312684 2.486755 0.000000 11 C 3.818197 5.368192 4.613650 2.812729 4.708350 12 C 4.279337 4.708350 2.812729 4.613650 5.368192 13 H 4.146898 5.897319 5.412530 2.720882 4.888232 14 H 4.299540 5.918860 5.226118 3.080424 5.115878 15 H 4.827946 4.888232 2.720882 5.412530 5.897319 16 H 4.843789 5.115878 3.080424 5.226118 5.918860 17 S 4.913312 5.932302 4.442116 4.442116 5.932302 18 O 5.394610 6.353639 4.939476 4.939476 6.353639 19 O 6.074179 7.086921 5.440327 5.440327 7.086921 11 12 13 14 15 11 C 0.000000 12 C 2.676291 0.000000 13 H 1.108318 3.598978 0.000000 14 H 1.108853 3.282484 1.748794 0.000000 15 H 3.598977 1.108318 4.380791 4.322341 0.000000 16 H 3.282485 1.108853 4.322341 3.566559 1.748794 17 S 1.781846 1.781846 2.434327 2.433534 2.434327 18 O 2.639320 2.639320 2.769734 3.525887 2.769734 19 O 2.649901 2.649901 3.294748 2.735613 3.294748 16 17 18 19 16 H 0.000000 17 S 2.433534 0.000000 18 O 3.525887 1.445431 0.000000 19 O 2.735613 1.446070 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136642 0.6878829 0.6116835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466791179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119017275E-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 0.000154655 0.000010279 -0.000671840 2 6 0.000123876 -0.000025860 -0.000099016 3 6 0.000089219 0.000006287 0.000425255 4 6 0.000089220 -0.000006286 0.000425242 5 6 0.000123877 0.000025860 -0.000099021 6 6 0.000154654 -0.000010280 -0.000671830 7 1 0.000005131 -0.000003577 -0.000096114 8 1 0.000009964 -0.000002252 -0.000008940 9 1 0.000009964 0.000002252 -0.000008943 10 1 0.000005131 0.000003577 -0.000096112 11 6 0.000090020 -0.000060664 0.000791209 12 6 0.000090019 0.000060666 0.000791212 13 1 0.000015307 0.000044393 0.000093859 14 1 0.000015137 -0.000044121 0.000106328 15 1 0.000015305 -0.000044391 0.000093854 16 1 0.000015138 0.000044117 0.000106326 17 16 -0.000302189 0.000000005 0.000118719 18 8 -0.001457913 -0.000000004 -0.000232499 19 8 0.000753485 0.000000000 -0.000967688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457913 RMS 0.000338021 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 = 0.011916276 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 = 15.87468 # 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 3.132091 0.697642 -0.055308 2 6 0 1.926724 1.410250 -0.145026 3 6 0 0.725903 0.710524 -0.222314 4 6 0 0.725903 -0.710524 -0.222314 5 6 0 1.926724 -1.410250 -0.145025 6 6 0 3.132091 -0.697642 -0.055308 7 1 0 4.072746 1.242214 0.019057 8 1 0 1.932848 2.498575 -0.143230 9 1 0 1.932848 -2.498575 -0.143229 10 1 0 4.072746 -1.242214 0.019058 11 6 0 -0.626730 -1.338940 -0.249642 12 6 0 -0.626730 1.338940 -0.249643 13 1 0 -0.705784 -2.185441 0.461548 14 1 0 -0.849588 -1.792773 -1.236621 15 1 0 -0.705785 2.185441 0.461546 16 1 0 -0.849588 1.792772 -1.236622 17 16 0 -1.731320 0.000000 0.152187 18 8 0 -1.984044 0.000000 1.575391 19 8 0 -2.855488 0.000000 -0.757518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 1.089459 2.158835 3.397398 3.882371 3.415831 8 H 2.165473 1.088344 2.158725 3.429474 3.908830 9 H 3.414926 3.908830 3.429474 2.158725 1.088344 10 H 2.157175 3.415831 3.882371 3.397398 2.158835 11 C 4.279506 3.753547 2.455741 1.491733 2.556591 12 C 3.818084 2.556591 1.491733 2.455741 3.753547 13 H 4.827898 4.497446 3.302122 2.166281 2.810508 14 H 4.842669 4.377082 3.126898 2.163852 3.007626 15 H 4.148491 2.810508 2.166281 3.302122 4.497447 16 H 4.295182 3.007626 2.163852 3.126898 4.377082 17 S 4.917574 3.931721 2.585157 2.585157 3.931721 18 O 5.414861 4.499194 3.328723 3.328723 4.499194 19 O 6.068847 5.023296 3.690209 3.690209 5.023296 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997150 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 C 3.818084 5.368392 4.614031 2.812030 4.708145 12 C 4.279506 4.708145 2.812030 4.614031 5.368392 13 H 4.148491 5.897370 5.410004 2.725103 4.890790 14 H 4.295182 5.917538 5.230021 3.071744 5.109718 15 H 4.827898 4.890790 2.725103 5.410004 5.897370 16 H 4.842669 5.109718 3.071744 5.230021 5.917537 17 S 4.917574 5.937003 4.444803 4.444803 5.937003 18 O 5.414861 6.375733 4.953642 4.953642 6.375733 19 O 6.068847 7.081426 5.435843 5.435843 7.081426 11 12 13 14 15 11 C 0.000000 12 C 2.677880 0.000000 13 H 1.108424 3.596290 0.000000 14 H 1.108945 3.291112 1.748898 0.000000 15 H 3.596290 1.108424 4.370882 4.327892 0.000000 16 H 3.291112 1.108945 4.327891 3.585546 1.748898 17 S 1.781669 1.781669 2.433841 2.433162 2.433841 18 O 2.639282 2.639282 2.765999 3.522562 2.765999 19 O 2.649162 2.649162 3.299015 2.732619 3.299015 16 17 18 19 16 H 0.000000 17 S 2.433161 0.000000 18 O 3.522562 1.445469 0.000000 19 O 2.732619 1.446138 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148094 0.6869562 0.6107850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934831621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996837982372E-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=1.42D-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 0.000138076 0.000010176 -0.000639201 2 6 0.000113595 -0.000025286 -0.000095347 3 6 0.000084453 0.000006684 0.000403461 4 6 0.000084453 -0.000006684 0.000403471 5 6 0.000113594 0.000025286 -0.000095344 6 6 0.000138077 -0.000010176 -0.000639210 7 1 0.000003387 -0.000003550 -0.000091311 8 1 0.000009119 -0.000002206 -0.000008593 9 1 0.000009119 0.000002206 -0.000008591 10 1 0.000003387 0.000003550 -0.000091313 11 6 0.000084797 -0.000056923 0.000757417 12 6 0.000084798 0.000056922 0.000757414 13 1 0.000014661 0.000044088 0.000088801 14 1 0.000014468 -0.000041333 0.000103438 15 1 0.000014662 -0.000044089 0.000088804 16 1 0.000014466 0.000041336 0.000103439 17 16 -0.000280085 -0.000000005 0.000113328 18 8 -0.001382425 0.000000004 -0.000238866 19 8 0.000737399 0.000000000 -0.000911796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382425 RMS 0.000321888 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 = 0.012633841 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 = 16.11898 # 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 3.134384 0.697659 -0.065320 2 6 0 1.928408 1.410153 -0.146539 3 6 0 0.726987 0.710456 -0.215998 4 6 0 0.726987 -0.710456 -0.215998 5 6 0 1.928408 -1.410153 -0.146538 6 6 0 3.134384 -0.697659 -0.065320 7 1 0 4.075550 1.242237 0.002202 8 1 0 1.934486 2.498485 -0.144854 9 1 0 1.934486 -2.498485 -0.144853 10 1 0 4.075550 -1.242236 0.002202 11 6 0 -0.625259 -1.339714 -0.237722 12 6 0 -0.625259 1.339714 -0.237723 13 1 0 -0.703196 -2.180347 0.480676 14 1 0 -0.847581 -1.802280 -1.220860 15 1 0 -0.703197 2.180347 0.480675 16 1 0 -0.847582 1.802279 -1.220861 17 16 0 -1.732698 0.000000 0.152774 18 8 0 -2.000411 0.000000 1.573276 19 8 0 -2.847308 0.000000 -0.768716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 1.089457 2.158828 3.397539 3.882459 3.415774 8 H 2.165423 1.088350 2.158741 3.429346 3.908643 9 H 3.414882 3.908643 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882459 3.397539 2.158828 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 C 3.817967 2.556265 1.491645 2.456061 3.753838 13 H 4.827842 4.495602 3.299624 2.165955 2.812817 14 H 4.841593 4.379499 3.130951 2.163584 3.002341 15 H 4.150120 2.812817 2.165955 3.299624 4.495602 16 H 4.290864 3.002341 2.163584 3.130951 4.379499 17 S 4.921665 3.934695 2.586657 2.586657 3.934695 18 O 5.434873 4.514633 3.338405 3.338405 4.514633 19 O 6.063179 5.018277 3.685896 3.685896 5.018277 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165423 4.312630 4.996970 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 C 3.817967 5.368578 4.614400 2.811346 4.707936 12 C 4.279664 4.707936 2.811346 4.614400 5.368578 13 H 4.150120 5.897409 5.407414 2.729444 4.893404 14 H 4.290864 5.916264 5.233953 3.063069 5.103602 15 H 4.827842 4.893404 2.729444 5.407414 5.897409 16 H 4.841593 5.103602 3.063069 5.233953 5.916264 17 S 4.921665 5.941513 4.447387 4.447387 5.941513 18 O 5.434873 6.397556 4.967676 4.967676 6.397556 19 O 6.063179 7.075552 5.431131 5.431131 7.075552 11 12 13 14 15 11 C 0.000000 12 C 2.679427 0.000000 13 H 1.108528 3.593466 0.000000 14 H 1.109033 3.299713 1.749002 0.000000 15 H 3.593466 1.108528 4.360694 4.333288 0.000000 16 H 3.299713 1.109033 4.333288 3.604559 1.749002 17 S 1.781500 1.781500 2.433373 2.432800 2.433373 18 O 2.639241 2.639241 2.762328 3.519151 2.762328 19 O 2.648451 2.648451 3.303348 2.729753 3.303348 16 17 18 19 16 H 0.000000 17 S 2.432800 0.000000 18 O 3.519151 1.445509 0.000000 19 O 2.729753 1.446202 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158948 0.6860673 0.6099230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424030211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474668637E-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 0.000122549 0.000010001 -0.000607269 2 6 0.000103756 -0.000024732 -0.000091627 3 6 0.000079859 0.000007153 0.000382309 4 6 0.000079859 -0.000007152 0.000382298 5 6 0.000103757 0.000024732 -0.000091632 6 6 0.000122548 -0.000010002 -0.000607259 7 1 0.000001759 -0.000003524 -0.000086629 8 1 0.000008317 -0.000002163 -0.000008239 9 1 0.000008317 0.000002163 -0.000008241 10 1 0.000001758 0.000003524 -0.000086627 11 6 0.000079691 -0.000053249 0.000723904 12 6 0.000079690 0.000053251 0.000723906 13 1 0.000014019 0.000043731 0.000083776 14 1 0.000013809 -0.000038572 0.000100524 15 1 0.000014018 -0.000043729 0.000083771 16 1 0.000013810 0.000038568 0.000100522 17 16 -0.000259141 0.000000005 0.000107990 18 8 -0.001308578 -0.000000004 -0.000244123 19 8 0.000720203 -0.000000001 -0.000857353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308578 RMS 0.000306097 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 = 0.013415099 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 = 16.36329 # 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 3.136542 0.697676 -0.075317 2 6 0 1.930021 1.410060 -0.148067 3 6 0 0.728055 0.710389 -0.209706 4 6 0 0.728055 -0.710389 -0.209706 5 6 0 1.930021 -1.410060 -0.148066 6 6 0 3.136542 -0.697676 -0.075317 7 1 0 4.078168 1.242258 -0.014613 8 1 0 1.936052 2.498398 -0.146491 9 1 0 1.936052 -2.498398 -0.146490 10 1 0 4.078168 -1.242258 -0.014613 11 6 0 -0.623795 -1.340465 -0.225749 12 6 0 -0.623795 1.340465 -0.225750 13 1 0 -0.700604 -2.175112 0.499870 14 1 0 -0.845613 -1.811795 -1.204928 15 1 0 -0.700604 2.175113 0.499868 16 1 0 -0.845613 1.811794 -1.204929 17 16 0 -1.734017 0.000000 0.153361 18 8 0 -2.016709 0.000000 1.571000 19 8 0 -2.838931 0.000000 -0.779826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392142 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 1.089455 2.158820 3.397676 3.882544 3.415719 8 H 2.165373 1.088356 2.158756 3.429223 3.908463 9 H 3.414840 3.908463 3.429223 2.158756 1.088356 10 H 2.157241 3.415719 3.882544 3.397676 2.158820 11 C 4.279812 3.754118 2.456371 1.491560 2.555945 12 C 3.817846 2.555945 1.491560 2.456371 3.754118 13 H 4.827779 4.493714 3.297072 2.165636 2.815194 14 H 4.840560 4.381945 3.135013 2.163329 2.997080 15 H 4.151789 2.815194 2.165636 3.297072 4.493714 16 H 4.286588 2.997080 2.163329 3.135013 4.381945 17 S 4.925586 3.937550 2.588102 2.588102 3.937550 18 O 5.454641 4.529915 3.348028 3.348028 4.529915 19 O 6.057174 5.013012 3.681450 3.681450 5.013012 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312605 4.996796 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 C 3.817846 5.368752 4.614756 2.810678 4.707726 12 C 4.279812 4.707726 2.810678 4.614756 5.368752 13 H 4.151789 5.897438 5.404761 2.733908 4.896077 14 H 4.286588 5.915040 5.237911 3.054403 5.097533 15 H 4.827779 4.896077 2.733908 5.404761 5.897438 16 H 4.840560 5.097533 3.054403 5.237910 5.915040 17 S 4.925586 5.945832 4.449867 4.449867 5.945832 18 O 5.454641 6.419104 4.981575 4.981575 6.419104 19 O 6.057174 7.069300 5.426193 5.426193 7.069300 11 12 13 14 15 11 C 0.000000 12 C 2.680931 0.000000 13 H 1.108629 3.590503 0.000000 14 H 1.109119 3.308283 1.749103 0.000000 15 H 3.590503 1.108629 4.350225 4.338524 0.000000 16 H 3.308282 1.109119 4.338523 3.623588 1.749103 17 S 1.781338 1.781338 2.432925 2.432450 2.432925 18 O 2.639198 2.639198 2.758725 3.515657 2.758726 19 O 2.647767 2.647767 3.307744 2.727018 3.307744 16 17 18 19 16 H 0.000000 17 S 2.432450 0.000000 18 O 3.515657 1.445550 0.000000 19 O 2.727018 1.446261 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169220 0.6852160 0.6090976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934376068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003069339 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 0.000107939 0.000009922 -0.000576005 2 6 0.000094527 -0.000024200 -0.000087847 3 6 0.000075358 0.000007505 0.000361704 4 6 0.000075358 -0.000007505 0.000361715 5 6 0.000094526 0.000024200 -0.000087842 6 6 0.000107940 -0.000009922 -0.000576015 7 1 0.000000243 -0.000003498 -0.000082058 8 1 0.000007557 -0.000002121 -0.000007885 9 1 0.000007557 0.000002121 -0.000007883 10 1 0.000000244 0.000003498 -0.000082060 11 6 0.000074720 -0.000049719 0.000690683 12 6 0.000074720 0.000049718 0.000690679 13 1 0.000013377 0.000043313 0.000078778 14 1 0.000013180 -0.000035810 0.000097574 15 1 0.000013379 -0.000043314 0.000078782 16 1 0.000013178 0.000035815 0.000097575 17 16 -0.000239418 -0.000000006 0.000102734 18 8 -0.001236344 0.000000005 -0.000248267 19 8 0.000701958 0.000000000 -0.000804360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236344 RMS 0.000290640 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 = 0.014257859 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 = 16.60759 # 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 3.138566 0.697693 -0.085300 2 6 0 1.931561 1.409970 -0.149608 3 6 0 0.729105 0.710325 -0.203437 4 6 0 0.729105 -0.710325 -0.203437 5 6 0 1.931561 -1.409970 -0.149607 6 6 0 3.138566 -0.697693 -0.085300 7 1 0 4.080601 1.242278 -0.031388 8 1 0 1.937546 2.498314 -0.148139 9 1 0 1.937546 -2.498314 -0.148138 10 1 0 4.080601 -1.242278 -0.031388 11 6 0 -0.622341 -1.341194 -0.213726 12 6 0 -0.622341 1.341194 -0.213727 13 1 0 -0.698009 -2.169737 0.519123 14 1 0 -0.843681 -1.821312 -1.188827 15 1 0 -0.698009 2.169737 0.519121 16 1 0 -0.843681 1.821311 -1.188828 17 16 0 -1.735278 0.000000 0.153946 18 8 0 -2.032936 0.000000 1.568562 19 8 0 -2.830357 0.000000 -0.790846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412388 1.402974 7 H 1.089454 2.158812 3.397808 3.882626 3.415665 8 H 2.165326 1.088362 2.158771 3.429103 3.908289 9 H 3.414800 3.908289 3.429103 2.158771 1.088362 10 H 2.157272 3.415665 3.882626 3.397808 2.158812 11 C 4.279950 3.754387 2.456673 1.491478 2.555632 12 C 3.817723 2.555632 1.491478 2.456673 3.754387 13 H 4.827710 4.491785 3.294465 2.165325 2.817638 14 H 4.839571 4.384419 3.139082 2.163087 2.991847 15 H 4.153498 2.817638 2.165325 3.294465 4.491785 16 H 4.282357 2.991847 2.163087 3.139082 4.384419 17 S 4.929337 3.940287 2.589492 2.589492 3.940287 18 O 5.474163 4.545036 3.357590 3.357590 4.545036 19 O 6.050835 5.007500 3.676871 3.676871 5.007500 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312580 4.996628 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 C 3.817723 5.368914 4.615100 2.810027 4.707514 12 C 4.279950 4.707514 2.810027 4.615100 5.368914 13 H 4.153498 5.897459 5.402045 2.738494 4.898812 14 H 4.282357 5.913865 5.241892 3.045750 5.091513 15 H 4.827710 4.898812 2.738494 5.402045 5.897459 16 H 4.839571 5.091513 3.045750 5.241892 5.913865 17 S 4.929337 5.949962 4.452242 4.452242 5.949962 18 O 5.474163 6.440375 4.995334 4.995334 6.440375 19 O 6.050835 7.062674 5.421028 5.421028 7.062674 11 12 13 14 15 11 C 0.000000 12 C 2.682388 0.000000 13 H 1.108727 3.587398 0.000000 14 H 1.109201 3.316814 1.749203 0.000000 15 H 3.587398 1.108727 4.339474 4.343591 0.000000 16 H 3.316814 1.109201 4.343591 3.642623 1.749203 17 S 1.781183 1.781183 2.432496 2.432110 2.432496 18 O 2.639153 2.639153 2.755197 3.512079 2.755197 19 O 2.647112 2.647112 3.312202 2.724416 3.312202 16 17 18 19 16 H 0.000000 17 S 2.432110 0.000000 18 O 3.512079 1.445593 0.000000 19 O 2.724416 1.446316 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178925 0.6844022 0.6083084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465871891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150762920 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=1.29D-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 0.000094313 0.000009780 -0.000545424 2 6 0.000085726 -0.000023689 -0.000084037 3 6 0.000071018 0.000007919 0.000341696 4 6 0.000071017 -0.000007919 0.000341693 5 6 0.000085727 0.000023689 -0.000084040 6 6 0.000094312 -0.000009781 -0.000545419 7 1 -0.000001167 -0.000003475 -0.000077592 8 1 0.000006841 -0.000002080 -0.000007528 9 1 0.000006841 0.000002080 -0.000007529 10 1 -0.000001168 0.000003475 -0.000077591 11 6 0.000069863 -0.000046273 0.000657750 12 6 0.000069862 0.000046275 0.000657751 13 1 0.000012740 0.000042839 0.000073821 14 1 0.000012583 -0.000033079 0.000094600 15 1 0.000012740 -0.000042840 0.000073819 16 1 0.000012584 0.000033077 0.000094600 17 16 -0.000220768 0.000000005 0.000097534 18 8 -0.001165725 -0.000000003 -0.000251302 19 8 0.000682660 -0.000000001 -0.000752802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165725 RMS 0.000275508 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 = 0.015174936 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 = 16.85189 # 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 3.140455 0.697709 -0.095269 2 6 0 1.933028 1.409883 -0.151162 3 6 0 0.730138 0.710262 -0.197191 4 6 0 0.730138 -0.710262 -0.197191 5 6 0 1.933028 -1.409883 -0.151161 6 6 0 3.140455 -0.697709 -0.095269 7 1 0 4.082850 1.242298 -0.048124 8 1 0 1.938967 2.498234 -0.149798 9 1 0 1.938968 -2.498234 -0.149797 10 1 0 4.082850 -1.242298 -0.048124 11 6 0 -0.620895 -1.341898 -0.201654 12 6 0 -0.620895 1.341898 -0.201655 13 1 0 -0.695412 -2.164220 0.538429 14 1 0 -0.841786 -1.830827 -1.172559 15 1 0 -0.695412 2.164220 0.538428 16 1 0 -0.841786 1.830827 -1.172560 17 16 0 -1.736479 0.000000 0.154530 18 8 0 -2.049088 0.000000 1.565962 19 8 0 -2.821587 0.000000 -0.801774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438048 1.420525 0.000000 5 C 2.429598 2.819766 2.438048 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165280 1.088368 2.158786 3.428988 3.908121 9 H 3.414761 3.908121 3.428988 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 C 4.280078 3.754647 2.456964 1.491400 2.555327 12 C 3.817598 2.555327 1.491400 2.456964 3.754647 13 H 4.827638 4.489816 3.291804 2.165022 2.820152 14 H 4.838625 4.386918 3.143155 2.162857 2.986644 15 H 4.155251 2.820152 2.165022 3.291804 4.489816 16 H 4.278172 2.986644 2.162857 3.143155 4.386918 17 S 4.932918 3.942905 2.590825 2.590825 3.942905 18 O 5.493437 4.559993 3.367087 3.367087 4.559993 19 O 6.044162 5.001743 3.672158 3.672158 5.001743 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165280 4.312557 4.996467 0.000000 10 H 1.089453 2.484596 4.312557 2.486754 0.000000 11 C 3.817598 5.369064 4.615430 2.809394 4.707303 12 C 4.280078 4.707303 2.809394 4.615430 5.369064 13 H 4.155251 5.897474 5.399267 2.743206 4.901609 14 H 4.278172 5.912740 5.245893 3.037114 5.085544 15 H 4.827638 4.901609 2.743206 5.399267 5.897474 16 H 4.838625 5.085544 3.037114 5.245893 5.912739 17 S 4.932918 5.953903 4.454513 4.454513 5.953903 18 O 5.493437 6.461365 5.008951 5.008951 6.461365 19 O 6.044162 7.055674 5.415637 5.415637 7.055674 11 12 13 14 15 11 C 0.000000 12 C 2.683796 0.000000 13 H 1.108823 3.584151 0.000000 14 H 1.109279 3.325302 1.749301 0.000000 15 H 3.584151 1.108823 4.328440 4.348483 0.000000 16 H 3.325302 1.109279 4.348483 3.661654 1.749301 17 S 1.781035 1.781035 2.432086 2.431783 2.432086 18 O 2.639108 2.639108 2.751747 3.508419 2.751747 19 O 2.646485 2.646485 3.316716 2.721952 3.316716 16 17 18 19 16 H 0.000000 17 S 2.431783 0.000000 18 O 3.508419 1.445636 0.000000 19 O 2.721952 1.446367 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188080 0.6836259 0.6075554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018512299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290700083 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 0.000081589 0.000009657 -0.000515481 2 6 0.000077431 -0.000023199 -0.000080199 3 6 0.000066809 0.000008299 0.000322218 4 6 0.000066809 -0.000008298 0.000322223 5 6 0.000077430 0.000023199 -0.000080196 6 6 0.000081590 -0.000009657 -0.000515487 7 1 -0.000002475 -0.000003452 -0.000073225 8 1 0.000006166 -0.000002041 -0.000007170 9 1 0.000006166 0.000002041 -0.000007169 10 1 -0.000002475 0.000003452 -0.000073226 11 6 0.000065132 -0.000042957 0.000625113 12 6 0.000065133 0.000042957 0.000625112 13 1 0.000012105 0.000042307 0.000068898 14 1 0.000012017 -0.000030362 0.000091596 15 1 0.000012106 -0.000042308 0.000068900 16 1 0.000012016 0.000030363 0.000091596 17 16 -0.000203219 -0.000000005 0.000092409 18 8 -0.001096695 0.000000003 -0.000253252 19 8 0.000662364 0.000000001 -0.000702659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096695 RMS 0.000260691 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 = 0.016174101 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 = 17.09620 # 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 3.142211 0.697725 -0.105224 2 6 0 1.934422 1.409800 -0.152727 3 6 0 0.731152 0.710202 -0.190967 4 6 0 0.731152 -0.710202 -0.190967 5 6 0 1.934422 -1.409800 -0.152727 6 6 0 3.142211 -0.697725 -0.105224 7 1 0 4.084915 1.242317 -0.064822 8 1 0 1.940316 2.498156 -0.151468 9 1 0 1.940316 -2.498156 -0.151466 10 1 0 4.084915 -1.242316 -0.064821 11 6 0 -0.619458 -1.342577 -0.189535 12 6 0 -0.619458 1.342577 -0.189536 13 1 0 -0.692815 -2.158561 0.557782 14 1 0 -0.839926 -1.840335 -1.156126 15 1 0 -0.692815 2.158561 0.557781 16 1 0 -0.839926 1.840334 -1.156126 17 16 0 -1.737621 0.000000 0.155111 18 8 0 -2.065163 0.000000 1.563199 19 8 0 -2.812624 0.000000 -0.812607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392393 0.000000 4 C 2.793352 2.437977 1.420405 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412616 1.402876 7 H 1.089451 2.158796 3.398057 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428878 3.907961 9 H 3.414725 3.907961 3.428878 2.158800 1.088373 10 H 2.157333 3.415563 3.882779 3.398057 2.158796 11 C 4.280198 3.754895 2.457245 1.491324 2.555030 12 C 3.817473 2.555030 1.491324 2.457245 3.754895 13 H 4.827564 4.487805 3.289089 2.164728 2.822737 14 H 4.837722 4.389441 3.147230 2.162641 2.981473 15 H 4.157047 2.822737 2.164728 3.289089 4.487805 16 H 4.274034 2.981473 2.162641 3.147230 4.389441 17 S 4.936330 3.945402 2.592102 2.592102 3.945402 18 O 5.512459 4.574781 3.376516 3.376516 4.574781 19 O 6.037157 4.995741 3.667311 3.667311 4.995741 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996313 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 C 3.817473 5.369205 4.615747 2.808782 4.707094 12 C 4.280198 4.707094 2.808782 4.615747 5.369204 13 H 4.157047 5.897483 5.396427 2.748042 4.904472 14 H 4.274034 5.911662 5.249913 3.028501 5.079630 15 H 4.827563 4.904472 2.748042 5.396427 5.897483 16 H 4.837722 5.079630 3.028501 5.249913 5.911662 17 S 4.936330 5.957654 4.456679 4.456679 5.957654 18 O 5.512459 6.482073 5.022423 5.022423 6.482073 19 O 6.037157 7.048304 5.410021 5.410021 7.048304 11 12 13 14 15 11 C 0.000000 12 C 2.685154 0.000000 13 H 1.108915 3.580759 0.000000 14 H 1.109354 3.333741 1.749396 0.000000 15 H 3.580758 1.108915 4.317122 4.353193 0.000000 16 H 3.333741 1.109354 4.353193 3.680669 1.749396 17 S 1.780894 1.780894 2.431696 2.431467 2.431696 18 O 2.639063 2.639063 2.748380 3.504678 2.748380 19 O 2.645885 2.645885 3.321286 2.719627 3.321286 16 17 18 19 16 H 0.000000 17 S 2.431467 0.000000 18 O 3.504678 1.445681 0.000000 19 O 2.719627 1.446413 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196697 0.6828868 0.6068386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592284501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423028266 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 0.000069753 0.000009533 -0.000486177 2 6 0.000069608 -0.000022731 -0.000076327 3 6 0.000062744 0.000008669 0.000303269 4 6 0.000062744 -0.000008669 0.000303262 5 6 0.000069608 0.000022732 -0.000076330 6 6 0.000069752 -0.000009533 -0.000486171 7 1 -0.000003682 -0.000003430 -0.000068961 8 1 0.000005531 -0.000002004 -0.000006809 9 1 0.000005531 0.000002004 -0.000006810 10 1 -0.000003683 0.000003430 -0.000068959 11 6 0.000060521 -0.000039764 0.000592767 12 6 0.000060520 0.000039765 0.000592769 13 1 0.000011475 0.000041718 0.000064021 14 1 0.000011478 -0.000027671 0.000088563 15 1 0.000011474 -0.000041717 0.000064019 16 1 0.000011479 0.000027669 0.000088563 17 16 -0.000186733 0.000000005 0.000087358 18 8 -0.001029229 -0.000000003 -0.000254147 19 8 0.000641109 -0.000000001 -0.000653901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029229 RMS 0.000246177 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 = 0.017268484 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 = 17.34050 # 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 3.143833 0.697740 -0.115164 2 6 0 1.935742 1.409720 -0.154304 3 6 0 0.732147 0.710145 -0.184763 4 6 0 0.732147 -0.710145 -0.184763 5 6 0 1.935742 -1.409720 -0.154303 6 6 0 3.143833 -0.697740 -0.115164 7 1 0 4.086798 1.242334 -0.081481 8 1 0 1.941591 2.498082 -0.153146 9 1 0 1.941591 -2.498082 -0.153145 10 1 0 4.086798 -1.242334 -0.081481 11 6 0 -0.618031 -1.343230 -0.177371 12 6 0 -0.618031 1.343230 -0.177372 13 1 0 -0.690219 -2.152760 0.577176 14 1 0 -0.838101 -1.849830 -1.139530 15 1 0 -0.690219 2.152761 0.577174 16 1 0 -0.838101 1.849829 -1.139531 17 16 0 -1.738704 0.000000 0.155691 18 8 0 -2.081158 0.000000 1.560273 19 8 0 -2.803468 0.000000 -0.823344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392471 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392471 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 1.089450 2.158787 3.398173 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428772 3.907807 9 H 3.414690 3.907807 3.428772 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398173 2.158787 11 C 4.280309 3.755133 2.457515 1.491251 2.554743 12 C 3.817348 2.554743 1.491251 2.457515 3.755133 13 H 4.827488 4.485756 3.286320 2.164443 2.825393 14 H 4.836862 4.391986 3.151305 2.162438 2.976336 15 H 4.158891 2.825393 2.164443 3.286320 4.485756 16 H 4.269945 2.976336 2.162438 3.151305 4.391986 17 S 4.939572 3.947779 2.593321 2.593321 3.947779 18 O 5.531226 4.589398 3.385874 3.385874 4.589398 19 O 6.029822 4.989493 3.662330 3.662330 4.989493 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996165 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817348 5.369334 4.616051 2.808191 4.706888 12 C 4.280309 4.706888 2.808191 4.616051 5.369334 13 H 4.158891 5.897490 5.393527 2.753005 4.907403 14 H 4.269945 5.910633 5.253949 3.019913 5.073771 15 H 4.827488 4.907403 2.753005 5.393527 5.897490 16 H 4.836862 5.073771 3.019913 5.253949 5.910633 17 S 4.939572 5.961218 4.458740 4.458740 5.961218 18 O 5.531226 6.502495 5.035745 5.035745 6.502495 19 O 6.029822 7.040563 5.404181 5.404181 7.040563 11 12 13 14 15 11 C 0.000000 12 C 2.686459 0.000000 13 H 1.109005 3.577220 0.000000 14 H 1.109425 3.342126 1.749489 0.000000 15 H 3.577220 1.109005 4.305521 4.357714 0.000000 16 H 3.342126 1.109425 4.357714 3.699659 1.749489 17 S 1.780760 1.780760 2.431326 2.431163 2.431326 18 O 2.639018 2.639018 2.745100 3.500857 2.745100 19 O 2.645314 2.645314 3.325907 2.717446 3.325907 16 17 18 19 16 H 0.000000 17 S 2.431163 0.000000 18 O 3.500857 1.445727 0.000000 19 O 2.717446 1.446456 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204793 0.6821850 0.6061578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187179695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547889617 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 0.000058784 0.000009389 -0.000457463 2 6 0.000062230 -0.000022287 -0.000072440 3 6 0.000058833 0.000009050 0.000284803 4 6 0.000058833 -0.000009050 0.000284812 5 6 0.000062230 0.000022287 -0.000072436 6 6 0.000058784 -0.000009389 -0.000457471 7 1 -0.000004795 -0.000003408 -0.000064791 8 1 0.000004936 -0.000001969 -0.000006451 9 1 0.000004936 0.000001969 -0.000006449 10 1 -0.000004795 0.000003408 -0.000064793 11 6 0.000056023 -0.000036692 0.000560715 12 6 0.000056023 0.000036692 0.000560714 13 1 0.000010848 0.000041068 0.000059183 14 1 0.000010967 -0.000025003 0.000085501 15 1 0.000010849 -0.000041070 0.000059186 16 1 0.000010965 0.000025007 0.000085503 17 16 -0.000171276 -0.000000005 0.000082382 18 8 -0.000963303 0.000000003 -0.000254011 19 8 0.000618929 0.000000000 -0.000606496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963303 RMS 0.000231956 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 = 0.018479591 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 = 17.58480 # 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 3.145321 0.697755 -0.125090 2 6 0 1.936988 1.409645 -0.155890 3 6 0 0.733122 0.710089 -0.178579 4 6 0 0.733122 -0.710090 -0.178579 5 6 0 1.936988 -1.409645 -0.155890 6 6 0 3.145321 -0.697755 -0.125089 7 1 0 4.088500 1.242351 -0.098104 8 1 0 1.942793 2.498012 -0.154833 9 1 0 1.942793 -2.498012 -0.154831 10 1 0 4.088500 -1.242351 -0.098103 11 6 0 -0.616613 -1.343855 -0.165164 12 6 0 -0.616613 1.343855 -0.165165 13 1 0 -0.687626 -2.146819 0.596603 14 1 0 -0.836309 -1.859307 -1.122774 15 1 0 -0.687626 2.146819 0.596602 16 1 0 -0.836309 1.859306 -1.122775 17 16 0 -1.739728 0.000000 0.156268 18 8 0 -2.097070 0.000000 1.557185 19 8 0 -2.794121 0.000000 -0.833984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398285 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428670 3.907661 9 H 3.414657 3.907661 3.428670 2.158827 1.088383 10 H 2.157388 3.415468 3.882919 3.398285 2.158779 11 C 4.280412 3.755359 2.457774 1.491182 2.554466 12 C 3.817224 2.554466 1.491182 2.457774 3.755359 13 H 4.827414 4.483668 3.283497 2.164168 2.828121 14 H 4.836044 4.394552 3.155379 2.162249 2.971236 15 H 4.160782 2.828121 2.164168 3.283497 4.483667 16 H 4.265907 2.971236 2.162249 3.155379 4.394552 17 S 4.942644 3.950036 2.594482 2.594482 3.950036 18 O 5.549737 4.603841 3.395158 3.395158 4.603841 19 O 6.022157 4.983002 3.657216 3.657216 4.983002 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996024 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 C 3.817224 5.369455 4.616341 2.807622 4.706685 12 C 4.280412 4.706685 2.807622 4.616341 5.369455 13 H 4.160782 5.897496 5.390566 2.758096 4.910403 14 H 4.265907 5.909651 5.257998 3.011356 5.067971 15 H 4.827413 4.910403 2.758096 5.390566 5.897496 16 H 4.836044 5.067971 3.011356 5.257998 5.909651 17 S 4.942644 5.964594 4.460696 4.460696 5.964594 18 O 5.549737 6.522629 5.048917 5.048917 6.522630 19 O 6.022156 7.032455 5.398117 5.398117 7.032455 11 12 13 14 15 11 C 0.000000 12 C 2.687710 0.000000 13 H 1.109091 3.573532 0.000000 14 H 1.109493 3.350452 1.749580 0.000000 15 H 3.573532 1.109091 4.293637 4.362041 0.000000 16 H 3.350452 1.109493 4.362041 3.718613 1.749580 17 S 1.780632 1.780632 2.430976 2.430872 2.430976 18 O 2.638975 2.638975 2.741913 3.496959 2.741912 19 O 2.644770 2.644770 3.330575 2.715409 3.330575 16 17 18 19 16 H 0.000000 17 S 2.430872 0.000000 18 O 3.496959 1.445774 0.000000 19 O 2.715409 1.446494 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212380 0.6815203 0.6055129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803191086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665420754 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=1.30D-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 0.000048618 0.000009298 -0.000429354 2 6 0.000055361 -0.000021866 -0.000068522 3 6 0.000055042 0.000009366 0.000266831 4 6 0.000055042 -0.000009365 0.000266816 5 6 0.000055362 0.000021866 -0.000068530 6 6 0.000048617 -0.000009299 -0.000429343 7 1 -0.000005815 -0.000003388 -0.000060717 8 1 0.000004380 -0.000001935 -0.000006088 9 1 0.000004380 0.000001935 -0.000006091 10 1 -0.000005815 0.000003388 -0.000060714 11 6 0.000051650 -0.000033765 0.000528945 12 6 0.000051650 0.000033767 0.000528948 13 1 0.000010226 0.000040362 0.000054399 14 1 0.000010477 -0.000022369 0.000082410 15 1 0.000010224 -0.000040359 0.000054393 16 1 0.000010479 0.000022363 0.000082407 17 16 -0.000156820 0.000000006 0.000077493 18 8 -0.000898892 -0.000000005 -0.000252835 19 8 0.000595836 0.000000000 -0.000560447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898892 RMS 0.000218017 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 = 0.019806462 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 = 17.82911 # 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 3.146677 0.697769 -0.135001 2 6 0 1.938160 1.409572 -0.157486 3 6 0 0.734078 0.710037 -0.172414 4 6 0 0.734078 -0.710037 -0.172414 5 6 0 1.938160 -1.409572 -0.157485 6 6 0 3.146677 -0.697769 -0.135000 7 1 0 4.090020 1.242367 -0.114690 8 1 0 1.943921 2.497945 -0.156527 9 1 0 1.943921 -2.497945 -0.156526 10 1 0 4.090020 -1.242366 -0.114689 11 6 0 -0.615205 -1.344452 -0.152916 12 6 0 -0.615205 1.344452 -0.152917 13 1 0 -0.685036 -2.140735 0.616059 14 1 0 -0.834550 -1.868760 -1.105861 15 1 0 -0.685036 2.140736 0.616057 16 1 0 -0.834550 1.868759 -1.105862 17 16 0 -1.740693 0.000000 0.156843 18 8 0 -2.112897 0.000000 1.553934 19 8 0 -2.784584 0.000000 -0.844522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392619 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 1.089448 2.158771 3.398391 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428574 3.907522 9 H 3.414626 3.907522 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 C 4.280507 3.755575 2.458021 1.491116 2.554199 12 C 3.817103 2.554199 1.491116 2.458021 3.755575 13 H 4.827341 4.481541 3.280621 2.163902 2.830923 14 H 4.835267 4.397135 3.159448 2.162072 2.966174 15 H 4.162723 2.830923 2.163902 3.280621 4.481542 16 H 4.261919 2.966174 2.162072 3.159447 4.397135 17 S 4.945547 3.952171 2.595583 2.595583 3.952171 18 O 5.567988 4.618106 3.404363 3.404363 4.618107 19 O 6.014163 4.976266 3.651967 3.651967 4.976266 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995889 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817103 5.369566 4.616617 2.807078 4.706488 12 C 4.280507 4.706488 2.807078 4.616617 5.369566 13 H 4.162723 5.897503 5.387546 2.763313 4.913474 14 H 4.261919 5.908716 5.262057 3.002834 5.062231 15 H 4.827341 4.913474 2.763313 5.387546 5.897503 16 H 4.835267 5.062231 3.002834 5.262057 5.908716 17 S 4.945547 5.967782 4.462545 4.462545 5.967782 18 O 5.567988 6.542473 5.061933 5.061933 6.542473 19 O 6.014163 7.023982 5.391830 5.391830 7.023982 11 12 13 14 15 11 C 0.000000 12 C 2.688903 0.000000 13 H 1.109174 3.569696 0.000000 14 H 1.109556 3.358712 1.749667 0.000000 15 H 3.569696 1.109174 4.281471 4.366167 0.000000 16 H 3.358712 1.109556 4.366167 3.737519 1.749667 17 S 1.780512 1.780512 2.430646 2.430593 2.430646 18 O 2.638933 2.638933 2.738822 3.492985 2.738822 19 O 2.644253 2.644253 3.335288 2.713521 3.335288 16 17 18 19 16 H 0.000000 17 S 2.430593 0.000000 18 O 3.492985 1.445821 0.000000 19 O 2.713521 1.446527 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219472 0.6808925 0.6049038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440299488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775752524 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 0.000039261 0.000009194 -0.000401781 2 6 0.000048930 -0.000021463 -0.000064609 3 6 0.000051399 0.000009679 0.000249281 4 6 0.000051400 -0.000009680 0.000249300 5 6 0.000048929 0.000021463 -0.000064597 6 6 0.000039262 -0.000009194 -0.000401791 7 1 -0.000006746 -0.000003369 -0.000056728 8 1 0.000003860 -0.000001903 -0.000005735 9 1 0.000003860 0.000001903 -0.000005729 10 1 -0.000006746 0.000003370 -0.000056730 11 6 0.000047388 -0.000030976 0.000497463 12 6 0.000047388 0.000030974 0.000497460 13 1 0.000009606 0.000039592 0.000049651 14 1 0.000010015 -0.000019755 0.000079283 15 1 0.000009608 -0.000039596 0.000049660 16 1 0.000010013 0.000019764 0.000079286 17 16 -0.000143325 -0.000000007 0.000072676 18 8 -0.000835963 0.000000005 -0.000250660 19 8 0.000571861 0.000000000 -0.000515701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835963 RMS 0.000204348 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 = 0.021279509 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 = 18.07341 # 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 3.147899 0.697783 -0.144897 2 6 0 1.939256 1.409504 -0.159090 3 6 0 0.735013 0.709987 -0.166267 4 6 0 0.735013 -0.709987 -0.166266 5 6 0 1.939256 -1.409504 -0.159089 6 6 0 3.147899 -0.697783 -0.144897 7 1 0 4.091361 1.242381 -0.131241 8 1 0 1.944975 2.497881 -0.158228 9 1 0 1.944975 -2.497881 -0.158226 10 1 0 4.091361 -1.242381 -0.131240 11 6 0 -0.613808 -1.345019 -0.140630 12 6 0 -0.613808 1.345019 -0.140630 13 1 0 -0.682452 -2.134512 0.635535 14 1 0 -0.832822 -1.878185 -1.088794 15 1 0 -0.682452 2.134512 0.635535 16 1 0 -0.832823 1.878184 -1.088795 17 16 0 -1.741600 0.000000 0.157415 18 8 0 -2.128634 0.000000 1.550519 19 8 0 -2.774859 0.000000 -0.854959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793616 2.437723 1.419974 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413012 1.402699 7 H 1.089447 2.158764 3.398491 3.883045 3.415381 8 H 2.165077 1.088392 2.158851 3.428482 3.907390 9 H 3.414597 3.907390 3.428482 2.158851 1.088392 10 H 2.157440 3.415381 3.883045 3.398491 2.158764 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 C 3.816984 2.553945 1.491053 2.458256 3.755779 13 H 4.827272 4.479379 3.277692 2.163646 2.833799 14 H 4.834531 4.399735 3.163510 2.161909 2.961154 15 H 4.164715 2.833799 2.163646 3.277692 4.479378 16 H 4.257984 2.961154 2.161909 3.163510 4.399735 17 S 4.948281 3.954185 2.596625 2.596625 3.954185 18 O 5.585977 4.632191 3.413489 3.413489 4.632191 19 O 6.005843 4.969288 3.646585 3.646585 4.969288 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165077 4.312455 4.995762 0.000000 10 H 1.089447 2.484763 4.312455 2.486761 0.000000 11 C 3.816984 5.369669 4.616878 2.806558 4.706297 12 C 4.280595 4.706297 2.806558 4.616878 5.369669 13 H 4.164715 5.897511 5.384468 2.768658 4.916618 14 H 4.257984 5.907827 5.266124 2.994351 5.056554 15 H 4.827272 4.916618 2.768658 5.384468 5.897511 16 H 4.834532 5.056554 2.994351 5.266124 5.907827 17 S 4.948281 5.970784 4.464288 4.464288 5.970784 18 O 5.585977 6.562024 5.074792 5.074792 6.562024 19 O 6.005843 7.015145 5.385321 5.385321 7.015145 11 12 13 14 15 11 C 0.000000 12 C 2.690039 0.000000 13 H 1.109253 3.565709 0.000000 14 H 1.109616 3.366901 1.749750 0.000000 15 H 3.565709 1.109253 4.269024 4.370086 0.000000 16 H 3.366901 1.109616 4.370087 3.756369 1.749750 17 S 1.780399 1.780399 2.430336 2.430327 2.430336 18 O 2.638894 2.638894 2.735833 3.488937 2.735832 19 O 2.643764 2.643764 3.340042 2.711782 3.340042 16 17 18 19 16 H 0.000000 17 S 2.430327 0.000000 18 O 3.488937 1.445868 0.000000 19 O 2.711782 1.446557 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226082 0.6803017 0.6043304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098492876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879009797 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=1.31D-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 0.000030694 0.000009079 -0.000374767 2 6 0.000042916 -0.000021087 -0.000060655 3 6 0.000047910 0.000009998 0.000232183 4 6 0.000047910 -0.000009995 0.000232170 5 6 0.000042918 0.000021088 -0.000060669 6 6 0.000030693 -0.000009080 -0.000374763 7 1 -0.000007592 -0.000003350 -0.000052825 8 1 0.000003377 -0.000001873 -0.000005371 9 1 0.000003377 0.000001873 -0.000005378 10 1 -0.000007592 0.000003350 -0.000052826 11 6 0.000043237 -0.000028315 0.000466248 12 6 0.000043236 0.000028318 0.000466249 13 1 0.000008997 0.000038769 0.000044970 14 1 0.000009569 -0.000017192 0.000076133 15 1 0.000008995 -0.000038765 0.000044960 16 1 0.000009572 0.000017182 0.000076131 17 16 -0.000130778 0.000000008 0.000067939 18 8 -0.000774480 -0.000000004 -0.000247498 19 8 0.000547040 -0.000000002 -0.000472232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774480 RMS 0.000190936 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 = 0.022925966 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 = 18.31772 # 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 3.148988 0.697796 -0.154779 2 6 0 1.940277 1.409440 -0.160702 3 6 0 0.735927 0.709940 -0.160136 4 6 0 0.735927 -0.709940 -0.160135 5 6 0 1.940277 -1.409440 -0.160701 6 6 0 3.148988 -0.697796 -0.154779 7 1 0 4.092521 1.242395 -0.147757 8 1 0 1.945955 2.497821 -0.159934 9 1 0 1.945955 -2.497821 -0.159933 10 1 0 4.092521 -1.242395 -0.147757 11 6 0 -0.612421 -1.345557 -0.128307 12 6 0 -0.612421 1.345557 -0.128308 13 1 0 -0.679875 -2.128148 0.655028 14 1 0 -0.831126 -1.887576 -1.071575 15 1 0 -0.679875 2.128149 0.655026 16 1 0 -0.831126 1.887575 -1.071576 17 16 0 -1.742447 0.000000 0.157984 18 8 0 -2.144280 0.000000 1.546941 19 8 0 -2.764948 0.000000 -0.865292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158863 3.428396 3.907265 9 H 3.414570 3.907265 3.428396 2.158863 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 C 4.280676 3.755971 2.458479 1.490994 2.553702 12 C 3.816870 2.553702 1.490994 2.458479 3.755971 13 H 4.827209 4.477180 3.274710 2.163400 2.836750 14 H 4.833836 4.402349 3.167564 2.161759 2.956176 15 H 4.166760 2.836750 2.163400 3.274711 4.477180 16 H 4.254104 2.956176 2.161759 3.167564 4.402348 17 S 4.950847 3.956076 2.597606 2.597606 3.956076 18 O 5.603701 4.646092 3.422531 3.422531 4.646092 19 O 5.997198 4.962067 3.641069 3.641069 4.962067 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312437 4.995643 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 C 3.816870 5.369763 4.617125 2.806065 4.706113 12 C 4.280676 4.706113 2.806065 4.617125 5.369763 13 H 4.166760 5.897524 5.381332 2.774131 4.919836 14 H 4.254104 5.906984 5.270197 2.985911 5.050940 15 H 4.827209 4.919836 2.774130 5.381332 5.897524 16 H 4.833836 5.050940 2.985912 5.270196 5.906984 17 S 4.950847 5.973599 4.465926 4.465926 5.973599 18 O 5.603701 6.581279 5.087490 5.087490 6.581280 19 O 5.997198 7.005946 5.378591 5.378591 7.005946 11 12 13 14 15 11 C 0.000000 12 C 2.691113 0.000000 13 H 1.109329 3.561571 0.000000 14 H 1.109672 3.375016 1.749831 0.000000 15 H 3.561571 1.109329 4.256296 4.373793 0.000000 16 H 3.375015 1.109672 4.373793 3.775151 1.749831 17 S 1.780294 1.780294 2.430047 2.430075 2.430047 18 O 2.638858 2.638858 2.732949 3.484816 2.732949 19 O 2.643301 2.643301 3.344834 2.710196 3.344834 16 17 18 19 16 H 0.000000 17 S 2.430075 0.000000 18 O 3.484816 1.445916 0.000000 19 O 2.710196 1.446582 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232223 0.6797476 0.6037927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777769037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975311262 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=1.31D-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 0.000022838 0.000009036 -0.000348253 2 6 0.000037416 -0.000020736 -0.000056730 3 6 0.000044527 0.000010233 0.000215468 4 6 0.000044527 -0.000010235 0.000215467 5 6 0.000037414 0.000020734 -0.000056716 6 6 0.000022839 -0.000009035 -0.000348249 7 1 -0.000008355 -0.000003333 -0.000049005 8 1 0.000002931 -0.000001845 -0.000005022 9 1 0.000002931 0.000001845 -0.000005014 10 1 -0.000008355 0.000003334 -0.000049002 11 6 0.000039195 -0.000025814 0.000435301 12 6 0.000039195 0.000025810 0.000435302 13 1 0.000008389 0.000037880 0.000040321 14 1 0.000009149 -0.000014644 0.000072946 15 1 0.000008391 -0.000037884 0.000040330 16 1 0.000009146 0.000014655 0.000072948 17 16 -0.000119105 -0.000000007 0.000063317 18 8 -0.000714413 0.000000000 -0.000243361 19 8 0.000521341 0.000000004 -0.000430048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714413 RMS 0.000177771 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 = 0.024776190 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 = 18.56202 # 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 3.149946 0.697809 -0.164647 2 6 0 1.941222 1.409379 -0.162320 3 6 0 0.736821 0.709895 -0.154020 4 6 0 0.736821 -0.709895 -0.154020 5 6 0 1.941222 -1.409379 -0.162319 6 6 0 3.149946 -0.697809 -0.164647 7 1 0 4.093503 1.242408 -0.164240 8 1 0 1.946861 2.497765 -0.161646 9 1 0 1.946861 -2.497765 -0.161644 10 1 0 4.093503 -1.242408 -0.164239 11 6 0 -0.611044 -1.346063 -0.115949 12 6 0 -0.611044 1.346063 -0.115950 13 1 0 -0.677306 -2.121645 0.674527 14 1 0 -0.829459 -1.896927 -1.054208 15 1 0 -0.677306 2.121645 0.674527 16 1 0 -0.829459 1.896927 -1.054208 17 16 0 -1.743236 0.000000 0.158550 18 8 0 -2.159832 0.000000 1.543200 19 8 0 -2.754851 0.000000 -0.875519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907148 9 H 3.414545 3.907148 3.428314 2.158873 1.088400 10 H 2.157485 3.415303 3.883157 3.398675 2.158749 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 C 3.816759 2.553473 1.490939 2.458689 3.756152 13 H 4.827152 4.474946 3.271677 2.163165 2.839776 14 H 4.833180 4.404975 3.171607 2.161623 2.951244 15 H 4.168858 2.839776 2.163165 3.271677 4.474946 16 H 4.250278 2.951244 2.161623 3.171607 4.404975 17 S 4.953243 3.957845 2.598525 2.598525 3.957845 18 O 5.621158 4.659806 3.431487 3.431487 4.659806 19 O 5.988230 4.954604 3.635420 3.635420 4.954604 6 7 8 9 10 6 C 0.000000 7 H 2.157485 0.000000 8 H 3.414545 2.486765 0.000000 9 H 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484816 4.312421 2.486765 0.000000 11 C 3.816759 5.369849 4.617356 2.805599 4.705937 12 C 4.280751 4.705937 2.805599 4.617356 5.369849 13 H 4.168859 5.897543 5.378140 2.779730 4.923130 14 H 4.250278 5.906185 5.274271 2.977520 5.045393 15 H 4.827152 4.923130 2.779731 5.378140 5.897543 16 H 4.833181 5.045393 2.977520 5.274272 5.906186 17 S 4.953243 5.976228 4.467457 4.467456 5.976228 18 O 5.621158 6.600237 5.100025 5.100024 6.600237 19 O 5.988230 6.996388 5.371642 5.371642 6.996388 11 12 13 14 15 11 C 0.000000 12 C 2.692126 0.000000 13 H 1.109402 3.557281 0.000000 14 H 1.109723 3.383049 1.749907 0.000000 15 H 3.557280 1.109402 4.243291 4.377282 0.000000 16 H 3.383049 1.109723 4.377283 3.793855 1.749907 17 S 1.780195 1.780195 2.429777 2.429836 2.429777 18 O 2.638827 2.638827 2.730175 3.480626 2.730175 19 O 2.642865 2.642865 3.349659 2.708763 3.349659 16 17 18 19 16 H 0.000000 17 S 2.429836 0.000000 18 O 3.480626 1.445963 0.000000 19 O 2.708763 1.446604 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237905 0.6792303 0.6032906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478092047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064769192 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.000015738 0.000008962 -0.000322217 2 6 0.000032295 -0.000020403 -0.000052776 3 6 0.000041308 0.000010491 0.000199132 4 6 0.000041307 -0.000010488 0.000199139 5 6 0.000032298 0.000020404 -0.000052785 6 6 0.000015736 -0.000008963 -0.000322226 7 1 -0.000009040 -0.000003318 -0.000045256 8 1 0.000002518 -0.000001819 -0.000004661 9 1 0.000002518 0.000001818 -0.000004669 10 1 -0.000009039 0.000003316 -0.000045260 11 6 0.000035245 -0.000023438 0.000404608 12 6 0.000035244 0.000023441 0.000404607 13 1 0.000007793 0.000036940 0.000035743 14 1 0.000008744 -0.000012155 0.000069732 15 1 0.000007792 -0.000036937 0.000035733 16 1 0.000008746 0.000012146 0.000069732 17 16 -0.000108354 0.000000005 0.000058798 18 8 -0.000655705 0.000000002 -0.000238328 19 8 0.000494856 -0.000000005 -0.000389046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655705 RMS 0.000164842 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 = 0.026884007 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 = 18.80632 # 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 3.150770 0.697821 -0.174501 2 6 0 1.942092 1.409323 -0.163943 3 6 0 0.737693 0.709853 -0.147919 4 6 0 0.737693 -0.709854 -0.147919 5 6 0 1.942092 -1.409323 -0.163943 6 6 0 3.150770 -0.697821 -0.174501 7 1 0 4.094306 1.242420 -0.180691 8 1 0 1.947692 2.497712 -0.163361 9 1 0 1.947692 -2.497712 -0.163360 10 1 0 4.094307 -1.242420 -0.180690 11 6 0 -0.609679 -1.346537 -0.103559 12 6 0 -0.609679 1.346537 -0.103560 13 1 0 -0.674748 -2.115004 0.694030 14 1 0 -0.827821 -1.906236 -1.036695 15 1 0 -0.674748 2.115005 0.694029 16 1 0 -0.827821 1.906235 -1.036696 17 16 0 -1.743966 0.000000 0.159112 18 8 0 -2.175287 0.000000 1.539296 19 8 0 -2.744570 0.000000 -0.885638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 1.089444 2.158742 3.398758 3.883208 3.415267 8 H 2.164979 1.088404 2.158883 3.428238 3.907039 9 H 3.414521 3.907039 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398758 2.158742 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 C 3.816654 2.553257 1.490887 2.458886 3.756321 13 H 4.827103 4.472678 3.268591 2.162941 2.842878 14 H 4.832564 4.407612 3.175638 2.161501 2.946360 15 H 4.171012 2.842877 2.162941 3.268591 4.472678 16 H 4.246508 2.946360 2.161501 3.175638 4.407611 17 S 4.955471 3.959492 2.599383 2.599383 3.959492 18 O 5.638346 4.673331 3.440355 3.440355 4.673331 19 O 5.978939 4.946902 3.629639 3.629639 4.946901 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486767 0.000000 9 H 2.164979 4.312406 4.995425 0.000000 10 H 1.089444 2.484841 4.312406 2.486767 0.000000 11 C 3.816654 5.369928 4.617573 2.805161 4.705770 12 C 4.280819 4.705770 2.805161 4.617573 5.369928 13 H 4.171012 5.897569 5.374892 2.785457 4.926502 14 H 4.246509 5.905431 5.278347 2.969180 5.039914 15 H 4.827103 4.926502 2.785457 5.374892 5.897569 16 H 4.832564 5.039914 2.969181 5.278346 5.905431 17 S 4.955471 5.978670 4.468881 4.468881 5.978670 18 O 5.638346 6.618895 5.112393 5.112393 6.618895 19 O 5.978939 6.986472 5.364474 5.364474 6.986472 11 12 13 14 15 11 C 0.000000 12 C 2.693074 0.000000 13 H 1.109471 3.552837 0.000000 14 H 1.109770 3.390996 1.749979 0.000000 15 H 3.552838 1.109470 4.230009 4.380549 0.000000 16 H 3.390996 1.109770 4.380549 3.812470 1.749979 17 S 1.780103 1.780103 2.429529 2.429611 2.429529 18 O 2.638800 2.638800 2.727515 3.476368 2.727515 19 O 2.642455 2.642455 3.354513 2.707486 3.354513 16 17 18 19 16 H 0.000000 17 S 2.429611 0.000000 18 O 3.476368 1.446011 0.000000 19 O 2.707486 1.446621 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243140 0.6787495 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199460518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147489339 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 0.000009338 0.000008912 -0.000296655 2 6 0.000027611 -0.000020096 -0.000048852 3 6 0.000038219 0.000010705 0.000183153 4 6 0.000038220 -0.000010708 0.000183143 5 6 0.000027608 0.000020095 -0.000048848 6 6 0.000009338 -0.000008912 -0.000296638 7 1 -0.000009645 -0.000003302 -0.000041587 8 1 0.000002140 -0.000001794 -0.000004313 9 1 0.000002139 0.000001794 -0.000004305 10 1 -0.000009646 0.000003303 -0.000041581 11 6 0.000031411 -0.000021228 0.000374169 12 6 0.000031411 0.000021225 0.000374170 13 1 0.000007196 0.000035934 0.000031200 14 1 0.000008362 -0.000009682 0.000066480 15 1 0.000007196 -0.000035936 0.000031208 16 1 0.000008361 0.000009691 0.000066480 17 16 -0.000098509 -0.000000003 0.000054312 18 8 -0.000598336 -0.000000004 -0.000232324 19 8 0.000467586 0.000000005 -0.000349211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598336 RMS 0.000152136 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 = 0.029296958 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 = 19.05063 # 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 3.151463 0.697832 -0.184340 2 6 0 1.942885 1.409270 -0.165572 3 6 0 0.738543 0.709815 -0.141832 4 6 0 0.738543 -0.709815 -0.141831 5 6 0 1.942885 -1.409270 -0.165571 6 6 0 3.151463 -0.697832 -0.184340 7 1 0 4.094932 1.242431 -0.197110 8 1 0 1.948449 2.497664 -0.165080 9 1 0 1.948449 -2.497664 -0.165078 10 1 0 4.094932 -1.242431 -0.197109 11 6 0 -0.608325 -1.346979 -0.091139 12 6 0 -0.608325 1.346979 -0.091140 13 1 0 -0.672201 -2.108227 0.713528 14 1 0 -0.826211 -1.915494 -1.019042 15 1 0 -0.672201 2.108227 0.713527 16 1 0 -0.826211 1.915494 -1.019042 17 16 0 -1.744637 0.000000 0.159671 18 8 0 -2.190643 0.000000 1.535230 19 8 0 -2.734108 0.000000 -0.895649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 C 4.280881 3.756477 2.459069 1.490839 2.553056 12 C 3.816554 2.553056 1.490839 2.459069 3.756477 13 H 4.827063 4.470378 3.265455 2.162729 2.846055 14 H 4.831986 4.410256 3.179654 2.161392 2.941525 15 H 4.173222 2.846055 2.162728 3.265455 4.470378 16 H 4.242796 2.941524 2.161392 3.179654 4.410257 17 S 4.957531 3.961016 2.600178 2.600178 3.961016 18 O 5.655262 4.686664 3.449130 3.449130 4.686664 19 O 5.969328 4.938959 3.623725 3.623725 4.938959 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995327 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816554 5.370000 4.617774 2.804752 4.705612 12 C 4.280881 4.705612 2.804752 4.617774 5.370000 13 H 4.173223 5.897604 5.371591 2.791311 4.929951 14 H 4.242796 5.904719 5.282419 2.960897 5.034504 15 H 4.827063 4.929951 2.791311 5.371590 5.897604 16 H 4.831986 5.034504 2.960897 5.282419 5.904720 17 S 4.957531 5.980928 4.470198 4.470198 5.980928 18 O 5.655262 6.637250 5.124593 5.124593 6.637250 19 O 5.969328 6.976201 5.357088 5.357088 6.976201 11 12 13 14 15 11 C 0.000000 12 C 2.693958 0.000000 13 H 1.109535 3.548242 0.000000 14 H 1.109814 3.398853 1.750046 0.000000 15 H 3.548241 1.109535 4.216454 4.383588 0.000000 16 H 3.398853 1.109814 4.383588 3.830988 1.750046 17 S 1.780018 1.780018 2.429300 2.429400 2.429300 18 O 2.638780 2.638780 2.724974 3.472045 2.724974 19 O 2.642071 2.642071 3.359394 2.706365 3.359394 16 17 18 19 16 H 0.000000 17 S 2.429400 0.000000 18 O 3.472045 1.446058 0.000000 19 O 2.706365 1.446634 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247938 0.6783053 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941856518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223570700 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.000003667 0.000008801 -0.000271491 2 6 0.000023256 -0.000019811 -0.000044915 3 6 0.000035310 0.000010972 0.000167476 4 6 0.000035309 -0.000010969 0.000167486 5 6 0.000023258 0.000019811 -0.000044916 6 6 0.000003666 -0.000008802 -0.000271512 7 1 -0.000010177 -0.000003288 -0.000037977 8 1 0.000001795 -0.000001771 -0.000003952 9 1 0.000001795 0.000001771 -0.000003958 10 1 -0.000010176 0.000003287 -0.000037984 11 6 0.000027663 -0.000019150 0.000343963 12 6 0.000027663 0.000019154 0.000343962 13 1 0.000006609 0.000034872 0.000026727 14 1 0.000007993 -0.000007271 0.000063195 15 1 0.000006609 -0.000034870 0.000026720 16 1 0.000007994 0.000007262 0.000063196 17 16 -0.000089492 0.000000002 0.000049906 18 8 -0.000542259 0.000000004 -0.000225402 19 8 0.000439515 -0.000000004 -0.000310523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542259 RMS 0.000139643 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 = 0.032090985 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 = 19.29493 # 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 3.152024 0.697842 -0.194165 2 6 0 1.943602 1.409222 -0.167204 3 6 0 0.739371 0.709779 -0.135756 4 6 0 0.739371 -0.709779 -0.135756 5 6 0 1.943602 -1.409222 -0.167203 6 6 0 3.152024 -0.697842 -0.194165 7 1 0 4.095380 1.242442 -0.213499 8 1 0 1.949131 2.497619 -0.166801 9 1 0 1.949131 -2.497619 -0.166800 10 1 0 4.095380 -1.242442 -0.213499 11 6 0 -0.606982 -1.347387 -0.078691 12 6 0 -0.606982 1.347387 -0.078692 13 1 0 -0.669667 -2.101314 0.733016 14 1 0 -0.824628 -1.924699 -1.001249 15 1 0 -0.669667 2.101315 0.733014 16 1 0 -0.824628 1.924698 -1.001251 17 16 0 -1.745250 0.000000 0.160226 18 8 0 -2.205897 0.000000 1.531000 19 8 0 -2.723465 0.000000 -0.905547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 1.089442 2.158729 3.398907 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428102 3.906845 9 H 3.414479 3.906845 3.428102 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398907 2.158729 11 C 4.280937 3.756622 2.459239 1.490795 2.552868 12 C 3.816460 2.552868 1.490795 2.459239 3.756622 13 H 4.827034 4.468046 3.262269 2.162527 2.849309 14 H 4.831445 4.412908 3.183653 2.161297 2.936741 15 H 4.175490 2.849308 2.162527 3.262269 4.468046 16 H 4.239142 2.936741 2.161297 3.183652 4.412908 17 S 4.959422 3.962416 2.600910 2.600910 3.962416 18 O 5.671903 4.699802 3.457812 3.457812 4.699802 19 O 5.959397 4.930778 3.617679 3.617679 4.930778 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312379 4.995237 0.000000 10 H 1.089442 2.484883 4.312380 2.486772 0.000000 11 C 3.816460 5.370065 4.617959 2.804374 4.705465 12 C 4.280937 4.705465 2.804374 4.617959 5.370065 13 H 4.175490 5.897649 5.368236 2.797290 4.933480 14 H 4.239142 5.904050 5.286486 2.952674 5.029166 15 H 4.827034 4.933480 2.797290 5.368236 5.897650 16 H 4.831445 5.029166 2.952674 5.286486 5.904050 17 S 4.959422 5.983000 4.471409 4.471409 5.983000 18 O 5.671903 6.655301 5.136621 5.136622 6.655301 19 O 5.959397 6.965576 5.349486 5.349486 6.965576 11 12 13 14 15 11 C 0.000000 12 C 2.694774 0.000000 13 H 1.109596 3.543492 0.000000 14 H 1.109852 3.406615 1.750109 0.000000 15 H 3.543493 1.109596 4.202629 4.386396 0.000000 16 H 3.406615 1.109852 4.386396 3.849397 1.750109 17 S 1.779940 1.779940 2.429092 2.429204 2.429092 18 O 2.638766 2.638766 2.722555 3.467659 2.722555 19 O 2.641712 2.641712 3.364297 2.705403 3.364297 16 17 18 19 16 H 0.000000 17 S 2.429204 0.000000 18 O 3.467659 1.446104 0.000000 19 O 2.705403 1.446644 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252309 0.6778976 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705250780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293105373 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 -0.000001344 0.000008723 -0.000246775 2 6 0.000019333 -0.000019548 -0.000041004 3 6 0.000032524 0.000011191 0.000152127 4 6 0.000032525 -0.000011193 0.000152120 5 6 0.000019331 0.000019548 -0.000041005 6 6 -0.000001344 -0.000008723 -0.000246753 7 1 -0.000010635 -0.000003274 -0.000034436 8 1 0.000001482 -0.000001751 -0.000003603 9 1 0.000001482 0.000001751 -0.000003598 10 1 -0.000010637 0.000003275 -0.000034430 11 6 0.000024011 -0.000017233 0.000313972 12 6 0.000024011 0.000017230 0.000313972 13 1 0.000006027 0.000033749 0.000022294 14 1 0.000007643 -0.000004883 0.000059876 15 1 0.000006027 -0.000033750 0.000022301 16 1 0.000007641 0.000004891 0.000059875 17 16 -0.000081351 0.000000000 0.000045638 18 8 -0.000487404 -0.000000005 -0.000217643 19 8 0.000410679 0.000000003 -0.000272930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487404 RMS 0.000127354 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 = 0.035371696 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 = 19.53924 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152453 0.697852 -0.203977 2 6 0 1.944242 1.409178 -0.168839 3 6 0 0.740177 0.709746 -0.129691 4 6 0 0.740177 -0.709746 -0.129691 5 6 0 1.944242 -1.409178 -0.168838 6 6 0 3.152453 -0.697852 -0.203976 7 1 0 4.095652 1.242451 -0.229859 8 1 0 1.949739 2.497577 -0.168524 9 1 0 1.949739 -2.497577 -0.168522 10 1 0 4.095652 -1.242451 -0.229858 11 6 0 -0.605652 -1.347761 -0.066218 12 6 0 -0.605652 1.347761 -0.066218 13 1 0 -0.667148 -2.094268 0.752486 14 1 0 -0.823071 -1.933844 -0.983324 15 1 0 -0.667148 2.094268 0.752486 16 1 0 -0.823071 1.933843 -0.983325 17 16 0 -1.745804 0.000000 0.160777 18 8 0 -2.221046 0.000000 1.526609 19 8 0 -2.712644 0.000000 -0.915334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 C 3.816374 2.552697 1.490754 2.459394 3.756754 13 H 4.827018 4.465684 3.259033 2.162337 2.852638 14 H 4.830941 4.415564 3.187632 2.161215 2.932010 15 H 4.177816 2.852638 2.162337 3.259033 4.465683 16 H 4.235546 2.932010 2.161215 3.187633 4.415564 17 S 4.961145 3.963693 2.601579 2.601579 3.963693 18 O 5.688269 4.712743 3.466397 3.466397 4.712742 19 O 5.949150 4.922360 3.611502 3.611502 4.922360 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816374 5.370124 4.618129 2.804026 4.705329 12 C 4.280988 4.705329 2.804026 4.618129 5.370124 13 H 4.177816 5.897708 5.364830 2.803393 4.937090 14 H 4.235546 5.903422 5.290545 2.944516 5.023900 15 H 4.827018 4.937090 2.803393 5.364830 5.897707 16 H 4.830941 5.023900 2.944516 5.290546 5.903422 17 S 4.961145 5.984888 4.472512 4.472512 5.984888 18 O 5.688269 6.673045 5.148476 5.148476 6.673044 19 O 5.949150 6.954599 5.341669 5.341670 6.954599 11 12 13 14 15 11 C 0.000000 12 C 2.695522 0.000000 13 H 1.109653 3.538591 0.000000 14 H 1.109887 3.414277 1.750167 0.000000 15 H 3.538590 1.109653 4.188536 4.388967 0.000000 16 H 3.414277 1.109887 4.388967 3.867687 1.750167 17 S 1.779869 1.779869 2.428904 2.429023 2.428904 18 O 2.638760 2.638760 2.720261 3.463213 2.720261 19 O 2.641378 2.641378 3.369219 2.704600 3.369219 16 17 18 19 16 H 0.000000 17 S 2.429023 0.000000 18 O 3.463213 1.446150 0.000000 19 O 2.704600 1.446649 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256262 0.6775263 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489665917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356178482 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 -0.000005691 0.000008639 -0.000222385 2 6 0.000015781 -0.000019307 -0.000037094 3 6 0.000029883 0.000011406 0.000137034 4 6 0.000029883 -0.000011404 0.000137037 5 6 0.000015783 0.000019307 -0.000037093 6 6 -0.000005691 -0.000008639 -0.000222405 7 1 -0.000011025 -0.000003262 -0.000030944 8 1 0.000001202 -0.000001732 -0.000003253 9 1 0.000001202 0.000001731 -0.000003258 10 1 -0.000011024 0.000003261 -0.000030949 11 6 0.000020456 -0.000015469 0.000284181 12 6 0.000020456 0.000015472 0.000284181 13 1 0.000005455 0.000032569 0.000017930 14 1 0.000007303 -0.000002557 0.000056519 15 1 0.000005454 -0.000032568 0.000017924 16 1 0.000007304 0.000002548 0.000056519 17 16 -0.000073943 -0.000000002 0.000041452 18 8 -0.000433780 0.000000006 -0.000208905 19 8 0.000380993 -0.000000002 -0.000236490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433780 RMS 0.000115256 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 = 0.039259494 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 = 19.78354 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152750 0.697860 -0.213773 2 6 0 1.944805 1.409138 -0.170475 3 6 0 0.740961 0.709716 -0.123637 4 6 0 0.740961 -0.709716 -0.123636 5 6 0 1.944805 -1.409138 -0.170475 6 6 0 3.152750 -0.697860 -0.213773 7 1 0 4.095746 1.242459 -0.246190 8 1 0 1.950272 2.497540 -0.170247 9 1 0 1.950272 -2.497540 -0.170247 10 1 0 4.095746 -1.242459 -0.246190 11 6 0 -0.604333 -1.348101 -0.053720 12 6 0 -0.604333 1.348101 -0.053721 13 1 0 -0.664646 -2.087089 0.771935 14 1 0 -0.821540 -1.942925 -0.965268 15 1 0 -0.664646 2.087090 0.771933 16 1 0 -0.821540 1.942924 -0.965269 17 16 0 -1.746299 0.000000 0.161324 18 8 0 -2.236087 0.000001 1.522055 19 8 0 -2.701646 0.000000 -0.925005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427987 3.906682 9 H 3.414445 3.906682 3.427987 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 C 3.816294 2.552540 1.490717 2.459535 3.756874 13 H 4.827015 4.463292 3.255749 2.162160 2.856044 14 H 4.830473 4.418222 3.191592 2.161147 2.927335 15 H 4.180202 2.856044 2.162160 3.255749 4.463292 16 H 4.232010 2.927335 2.161147 3.191592 4.418222 17 S 4.962700 3.964847 2.602184 2.602184 3.964847 18 O 5.704356 4.725483 3.474883 3.474883 4.725483 19 O 5.938587 4.913705 3.605195 3.605195 4.913705 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486776 0.000000 9 H 2.164878 4.312357 4.995080 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 C 3.816294 5.370176 4.618283 2.803711 4.705204 12 C 4.281033 4.705204 2.803711 4.618283 5.370176 13 H 4.180202 5.897779 5.361374 2.809621 4.940780 14 H 4.232010 5.902834 5.294595 2.936426 5.018708 15 H 4.827015 4.940780 2.809620 5.361374 5.897780 16 H 4.830473 5.018708 2.936426 5.294594 5.902834 17 S 4.962700 5.986591 4.473509 4.473509 5.986591 18 O 5.704356 6.690479 5.160154 5.160155 6.690479 19 O 5.938587 6.943273 5.333639 5.333639 6.943273 11 12 13 14 15 11 C 0.000000 12 C 2.696201 0.000000 13 H 1.109706 3.533536 0.000000 14 H 1.109917 3.421834 1.750221 0.000000 15 H 3.533536 1.109706 4.174179 4.391299 0.000000 16 H 3.421834 1.109917 4.391299 3.885850 1.750221 17 S 1.779805 1.779805 2.428737 2.428857 2.428737 18 O 2.638762 2.638762 2.718097 3.458711 2.718097 19 O 2.641067 2.641067 3.374154 2.703956 3.374154 16 17 18 19 16 H 0.000000 17 S 2.428857 0.000000 18 O 3.458711 1.446195 0.000000 19 O 2.703956 1.446651 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295070926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412867936 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=4.43D-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 -0.000009396 0.000008564 -0.000198384 2 6 0.000012615 -0.000019092 -0.000033195 3 6 0.000027374 0.000011606 0.000122184 4 6 0.000027375 -0.000011608 0.000122183 5 6 0.000012613 0.000019092 -0.000033195 6 6 -0.000009396 -0.000008565 -0.000198366 7 1 -0.000011342 -0.000003250 -0.000027516 8 1 0.000000954 -0.000001714 -0.000002906 9 1 0.000000953 0.000001715 -0.000002902 10 1 -0.000011344 0.000003251 -0.000027512 11 6 0.000016993 -0.000013867 0.000254580 12 6 0.000016992 0.000013865 0.000254578 13 1 0.000004888 0.000031329 0.000013607 14 1 0.000006980 -0.000000259 0.000053125 15 1 0.000004889 -0.000031330 0.000013615 16 1 0.000006978 0.000000268 0.000053125 17 16 -0.000067307 0.000000004 0.000037335 18 8 -0.000381327 -0.000000007 -0.000199251 19 8 0.000350510 0.000000000 -0.000201107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381327 RMS 0.000103345 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 = 0.043969190 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 = 20.02785 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152916 0.697868 -0.223557 2 6 0 1.945292 1.409102 -0.172113 3 6 0 0.741722 0.709689 -0.117590 4 6 0 0.741722 -0.709689 -0.117590 5 6 0 1.945292 -1.409102 -0.172112 6 6 0 3.152916 -0.697868 -0.223557 7 1 0 4.095665 1.242467 -0.262495 8 1 0 1.950730 2.497507 -0.171971 9 1 0 1.950730 -2.497507 -0.171970 10 1 0 4.095665 -1.242467 -0.262494 11 6 0 -0.603026 -1.348405 -0.041201 12 6 0 -0.603026 1.348405 -0.041202 13 1 0 -0.662161 -2.079781 0.791353 14 1 0 -0.820033 -1.951938 -0.947086 15 1 0 -0.662161 2.079781 0.791353 16 1 0 -0.820033 1.951938 -0.947087 17 16 0 -1.746736 0.000000 0.161867 18 8 0 -2.251019 0.000000 1.517340 19 8 0 -2.690473 0.000000 -0.934561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399085 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906612 9 H 3.414430 3.906612 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399085 2.158713 11 C 4.281073 3.756981 2.459662 1.490685 2.552400 12 C 3.816222 2.552400 1.490685 2.459662 3.756981 13 H 4.827027 4.460873 3.252417 2.161994 2.859526 14 H 4.830040 4.420881 3.195528 2.161093 2.922717 15 H 4.182647 2.859526 2.161994 3.252416 4.460872 16 H 4.228535 2.922717 2.161093 3.195529 4.420881 17 S 4.964087 3.965877 2.602725 2.602725 3.965877 18 O 5.720162 4.738021 3.483268 3.483268 4.738021 19 O 5.927710 4.904815 3.598759 3.598759 4.904815 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995014 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816222 5.370222 4.618420 2.803427 4.705092 12 C 4.281073 4.705092 2.803427 4.618420 5.370222 13 H 4.182647 5.897867 5.357869 2.815970 4.944553 14 H 4.228535 5.902285 5.298631 2.928409 5.013592 15 H 4.827027 4.944553 2.815970 5.357869 5.897867 16 H 4.830040 5.013592 2.928409 5.298631 5.902285 17 S 4.964087 5.988109 4.474398 4.474398 5.988109 18 O 5.720162 6.707603 5.171654 5.171654 6.707602 19 O 5.927710 6.931599 5.325397 5.325397 6.931599 11 12 13 14 15 11 C 0.000000 12 C 2.696810 0.000000 13 H 1.109755 3.528329 0.000000 14 H 1.109942 3.429283 1.750268 0.000000 15 H 3.528329 1.109755 4.159563 4.393387 0.000000 16 H 3.429283 1.109942 4.393388 3.903875 1.750269 17 S 1.779748 1.779748 2.428589 2.428707 2.428589 18 O 2.638774 2.638774 2.716066 3.454154 2.716066 19 O 2.640781 2.640781 3.379100 2.703473 3.379100 16 17 18 19 16 H 0.000000 17 S 2.428707 0.000000 18 O 3.454154 1.446239 0.000000 19 O 2.703473 1.446649 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768924 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121450092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463244382 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=1.33D-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 -0.000012474 0.000008492 -0.000174661 2 6 0.000009827 -0.000018896 -0.000029314 3 6 0.000024999 0.000011783 0.000107558 4 6 0.000024997 -0.000011781 0.000107557 5 6 0.000009829 0.000018897 -0.000029317 6 6 -0.000012473 -0.000008492 -0.000174676 7 1 -0.000011596 -0.000003241 -0.000024127 8 1 0.000000734 -0.000001699 -0.000002557 9 1 0.000000735 0.000001699 -0.000002560 10 1 -0.000011595 0.000003241 -0.000024130 11 6 0.000013613 -0.000012415 0.000225142 12 6 0.000013614 0.000012417 0.000225147 13 1 0.000004333 0.000030030 0.000009352 14 1 0.000006664 0.000001975 0.000049693 15 1 0.000004331 -0.000030029 0.000009345 16 1 0.000006666 -0.000001983 0.000049693 17 16 -0.000061445 -0.000000008 0.000033302 18 8 -0.000329993 0.000000007 -0.000188698 19 8 0.000319234 0.000000003 -0.000166750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329993 RMS 0.000091618 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 = 0.049793659 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 = 20.27216 # 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 3.152950 0.697875 -0.233327 2 6 0 1.945701 1.409070 -0.173750 3 6 0 0.742461 0.709666 -0.111551 4 6 0 0.742461 -0.709666 -0.111551 5 6 0 1.945701 -1.409070 -0.173750 6 6 0 3.152950 -0.697875 -0.233327 7 1 0 4.095408 1.242474 -0.278774 8 1 0 1.951113 2.497477 -0.173693 9 1 0 1.951113 -2.497477 -0.173692 10 1 0 4.095408 -1.242473 -0.278773 11 6 0 -0.601732 -1.348673 -0.028663 12 6 0 -0.601732 1.348673 -0.028664 13 1 0 -0.659697 -2.072345 0.810737 14 1 0 -0.818549 -1.960877 -0.928783 15 1 0 -0.659697 2.072346 0.810736 16 1 0 -0.818549 1.960876 -0.928784 17 16 0 -1.747114 0.000000 0.162405 18 8 0 -2.265839 0.000000 1.512463 19 8 0 -2.679127 0.000000 -0.943999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 1.089440 2.158709 3.399132 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399132 2.158709 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 C 3.816158 2.552276 1.490656 2.459773 3.757075 13 H 4.827055 4.458426 3.249038 2.161841 2.863083 14 H 4.829641 4.423539 3.199441 2.161053 2.918158 15 H 4.185154 2.863083 2.161841 3.249038 4.458427 16 H 4.225120 2.918158 2.161053 3.199440 4.423539 17 S 4.965306 3.966782 2.603202 2.603202 3.966782 18 O 5.735685 4.750354 3.491549 3.491549 4.750354 19 O 5.916520 4.895692 3.592194 3.592194 4.895692 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994955 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 C 3.816158 5.370262 4.618542 2.803177 4.704992 12 C 4.281108 4.704992 2.803177 4.618542 5.370262 13 H 4.185154 5.897972 5.354317 2.822440 4.948408 14 H 4.225120 5.901774 5.302652 2.920468 5.008552 15 H 4.827056 4.948408 2.822440 5.354317 5.897972 16 H 4.829641 5.008552 2.920468 5.302652 5.901774 17 S 4.965306 5.989444 4.475180 4.475180 5.989444 18 O 5.735685 6.724412 5.182972 5.182972 6.724413 19 O 5.916520 6.919580 5.316944 5.316943 6.919580 11 12 13 14 15 11 C 0.000000 12 C 2.697347 0.000000 13 H 1.109799 3.522971 0.000000 14 H 1.109963 3.436619 1.750311 0.000000 15 H 3.522971 1.109799 4.144691 4.395230 0.000000 16 H 3.436619 1.109963 4.395230 3.921754 1.750311 17 S 1.779699 1.779699 2.428461 2.428572 2.428461 18 O 2.638796 2.638796 2.714172 3.449546 2.714172 19 O 2.640517 2.640517 3.384052 2.703150 3.384052 16 17 18 19 16 H 0.000000 17 S 2.428572 0.000000 18 O 3.449546 1.446282 0.000000 19 O 2.703150 1.446644 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968821270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507371124 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=3.11D-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 -0.000014923 0.000008415 -0.000151257 2 6 0.000007399 -0.000018725 -0.000025458 3 6 0.000022762 0.000011960 0.000093134 4 6 0.000022763 -0.000011962 0.000093135 5 6 0.000007396 0.000018725 -0.000025451 6 6 -0.000014923 -0.000008416 -0.000151244 7 1 -0.000011783 -0.000003232 -0.000020782 8 1 0.000000546 -0.000001686 -0.000002226 9 1 0.000000545 0.000001686 -0.000002223 10 1 -0.000011785 0.000003233 -0.000020781 11 6 0.000010330 -0.000011147 0.000195855 12 6 0.000010328 0.000011145 0.000195852 13 1 0.000003786 0.000028672 0.000005140 14 1 0.000006357 0.000004178 0.000046221 15 1 0.000003787 -0.000028674 0.000005147 16 1 0.000006356 -0.000004171 0.000046222 17 16 -0.000056266 0.000000012 0.000029257 18 8 -0.000279790 -0.000000011 -0.000177111 19 8 0.000287115 -0.000000003 -0.000133430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287115 RMS 0.000080077 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 = 0.057186010 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 = 20.51646 # 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 3.152853 0.697881 -0.243083 2 6 0 1.946033 1.409043 -0.175387 3 6 0 0.743176 0.709645 -0.105518 4 6 0 0.743176 -0.709645 -0.105518 5 6 0 1.946033 -1.409043 -0.175386 6 6 0 3.152853 -0.697881 -0.243083 7 1 0 4.094975 1.242479 -0.295028 8 1 0 1.951422 2.497452 -0.175414 9 1 0 1.951422 -2.497452 -0.175412 10 1 0 4.094975 -1.242479 -0.295027 11 6 0 -0.600450 -1.348906 -0.016109 12 6 0 -0.600450 1.348906 -0.016110 13 1 0 -0.657254 -2.064784 0.830079 14 1 0 -0.817088 -1.969739 -0.910362 15 1 0 -0.657254 2.064784 0.830079 16 1 0 -0.817089 1.969738 -0.910363 17 16 0 -1.747433 0.000000 0.162939 18 8 0 -2.280544 0.000000 1.507426 19 8 0 -2.667610 0.000000 -0.953317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281138 3.757157 2.459870 1.490631 2.552169 12 C 3.816103 2.552169 1.490631 2.459870 3.757157 13 H 4.827102 4.455955 3.245613 2.161700 2.866716 14 H 4.829274 4.426194 3.203326 2.161026 2.913659 15 H 4.187722 2.866716 2.161700 3.245613 4.455955 16 H 4.221768 2.913659 2.161026 3.203326 4.426194 17 S 4.966357 3.967564 2.603613 2.603613 3.967564 18 O 5.750923 4.762480 3.499724 3.499724 4.762479 19 O 5.905020 4.886336 3.585501 3.585501 4.886336 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994904 0.000000 10 H 1.089439 2.484959 4.312332 2.486782 0.000000 11 C 3.816102 5.370297 4.618646 2.802960 4.704906 12 C 4.281138 4.704906 2.802960 4.618646 5.370297 13 H 4.187722 5.898096 5.350720 2.829029 4.952345 14 H 4.221768 5.901300 5.306655 2.912607 5.003589 15 H 4.827102 4.952345 2.829029 5.350719 5.898095 16 H 4.829275 5.003589 2.912607 5.306655 5.901300 17 S 4.966357 5.990594 4.475855 4.475855 5.990594 18 O 5.750923 6.740907 5.194107 5.194106 6.740907 19 O 5.905020 6.907217 5.308281 5.308281 6.907217 11 12 13 14 15 11 C 0.000000 12 C 2.697811 0.000000 13 H 1.109839 3.517462 0.000000 14 H 1.109980 3.443838 1.750348 0.000000 15 H 3.517462 1.109839 4.129568 4.396823 0.000000 16 H 3.443838 1.109980 4.396824 3.939477 1.750348 17 S 1.779656 1.779656 2.428354 2.428454 2.428354 18 O 2.638829 2.638829 2.712416 3.444890 2.712416 19 O 2.640275 2.640275 3.389007 2.702988 3.389007 16 17 18 19 16 H 0.000000 17 S 2.428454 0.000000 18 O 3.444890 1.446323 0.000000 19 O 2.702988 1.446635 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837121428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545303923 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=1.33D-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 -0.000016781 0.000008369 -0.000128082 2 6 0.000005357 -0.000018577 -0.000021607 3 6 0.000020641 0.000012093 0.000078871 4 6 0.000020640 -0.000012090 0.000078870 5 6 0.000005361 0.000018576 -0.000021616 6 6 -0.000016782 -0.000008368 -0.000128093 7 1 -0.000011907 -0.000003225 -0.000017476 8 1 0.000000385 -0.000001674 -0.000001886 9 1 0.000000386 0.000001674 -0.000001888 10 1 -0.000011905 0.000003224 -0.000017477 11 6 0.000007113 -0.000010023 0.000166698 12 6 0.000007114 0.000010024 0.000166700 13 1 0.000003250 0.000027260 0.000000993 14 1 0.000006062 0.000006316 0.000042709 15 1 0.000003249 -0.000027258 0.000000986 16 1 0.000006063 -0.000006325 0.000042708 17 16 -0.000051868 -0.000000013 0.000025372 18 8 -0.000230580 0.000000011 -0.000164726 19 8 0.000254201 0.000000004 -0.000101057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254201 RMS 0.000068744 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 = 0.066932964 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 = 20.76077 # 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 2.895984 0.725178 0.426634 2 6 0 1.846404 1.414259 -0.077531 3 6 0 0.697454 0.732721 -0.667270 4 6 0 0.697455 -0.732721 -0.667269 5 6 0 1.846404 -1.414259 -0.077530 6 6 0 2.895984 -0.725178 0.426634 7 1 0 3.763579 1.231421 0.848712 8 1 0 1.828386 2.504138 -0.077838 9 1 0 1.828386 -2.504138 -0.077837 10 1 0 3.763579 -1.231420 0.848713 11 6 0 -0.429298 -1.421898 -1.023573 12 6 0 -0.429299 1.421898 -1.023574 13 1 0 -0.543802 -2.475906 -0.798379 14 1 0 -1.142246 -1.089299 -1.772467 15 1 0 -0.543803 2.475905 -0.798380 16 1 0 -1.142247 1.089298 -1.772466 17 16 0 -1.775481 -0.000001 0.359265 18 8 0 -1.377224 0.000001 1.724210 19 8 0 -3.084206 0.000001 -0.202265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353009 0.000000 3 C 2.455650 1.460264 0.000000 4 C 2.855805 2.505474 1.465443 0.000000 5 C 2.435773 2.828517 2.505475 1.460263 0.000000 6 C 1.450355 2.435773 2.855806 2.455649 1.353009 7 H 1.089566 2.137034 3.456592 3.944258 3.396043 8 H 2.135172 1.090028 2.182740 3.479036 3.918438 9 H 3.438421 3.918438 3.479037 2.182739 1.090028 10 H 2.181547 3.396043 3.944259 3.456591 2.137035 11 C 4.215511 3.757339 2.457419 1.368024 2.464523 12 C 3.694053 2.464524 1.368024 2.457420 3.757340 13 H 4.855895 4.622346 3.442847 2.143968 2.712895 14 H 4.943245 4.251193 2.815265 2.175571 3.451150 15 H 4.049424 2.712896 2.143967 3.442847 4.622346 16 H 4.612585 3.451151 2.175570 2.815266 4.251193 17 S 4.727897 3.912668 2.775980 2.775980 3.912667 18 O 4.524366 3.954513 3.249669 3.249669 3.954513 19 O 6.056738 5.130945 3.879957 3.879958 5.130946 6 7 8 9 10 6 C 0.000000 7 H 2.181548 0.000000 8 H 3.438421 2.494649 0.000000 9 H 2.135171 4.307884 5.008276 0.000000 10 H 1.089566 2.462841 4.307884 2.494650 0.000000 11 C 3.694052 5.303374 4.626587 2.676340 4.595863 12 C 4.215512 4.595864 2.676341 4.626588 5.303375 13 H 4.049424 5.916985 5.563029 2.479365 4.776525 14 H 4.612584 6.026893 4.960767 3.701107 5.563982 15 H 4.855896 4.776525 2.479366 5.563029 5.916985 16 H 4.943246 5.563983 3.701107 4.960767 6.026894 17 S 4.727897 5.695362 4.410174 4.410172 5.695362 18 O 4.524367 5.358242 4.449047 4.449047 5.358242 19 O 6.056738 7.036556 5.515410 5.515411 7.036556 11 12 13 14 15 11 C 0.000000 12 C 2.843796 0.000000 13 H 1.083862 3.905982 0.000000 14 H 1.086167 2.715740 1.797125 0.000000 15 H 3.905981 1.083861 4.951811 3.744017 0.000000 16 H 2.715740 1.086166 3.744017 2.178598 1.797125 17 S 2.397132 2.397133 2.997879 2.476255 2.997880 18 O 3.235842 3.235842 3.631551 3.669951 3.631550 19 O 3.121680 3.121678 3.597099 2.724577 3.597097 16 17 18 19 16 H 0.000000 17 S 2.476255 0.000000 18 O 3.669950 1.421860 0.000000 19 O 2.724575 1.424106 2.573926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899144 0.6992483 0.6531735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177538474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.chk" B after Tr= -0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376834424765E-02 A.U. after 20 cycles NFock= 19 Conv=0.92D-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=9.51D-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=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-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=8.63D-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=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060517 -0.000026351 0.000116264 2 6 -0.000012292 0.000135211 0.000079171 3 6 0.000160742 0.000134696 -0.000144254 4 6 0.000159945 -0.000134488 -0.000144712 5 6 -0.000012140 -0.000135487 0.000079130 6 6 0.000060928 0.000026685 0.000116671 7 1 0.000000653 -0.000009430 0.000013720 8 1 0.000014263 0.000010615 0.000024895 9 1 0.000014255 -0.000010650 0.000024924 10 1 0.000000695 0.000009331 0.000013685 11 6 0.001477810 -0.001538655 -0.002360576 12 6 0.001478131 0.001538047 -0.002360458 13 1 0.000258870 -0.000145958 -0.000377880 14 1 0.000085843 -0.000108051 0.000234328 15 1 0.000258809 0.000146416 -0.000377826 16 1 0.000085688 0.000108043 0.000234179 17 16 -0.003907551 0.000000087 0.004247792 18 8 0.000246882 -0.000000026 0.000982118 19 8 -0.000432048 -0.000000036 -0.000401171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247792 RMS 0.000989054 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 = 0.000004078 at pt 20 Maximum DWI gradient std dev = 0.054243251 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 2.895803 0.725959 0.427086 2 6 0 1.847401 1.414800 -0.076504 3 6 0 0.696140 0.734876 -0.668847 4 6 0 0.696141 -0.734876 -0.668846 5 6 0 1.847401 -1.414800 -0.076503 6 6 0 2.895803 -0.725958 0.427086 7 1 0 3.763814 1.231073 0.849692 8 1 0 1.829246 2.504774 -0.076425 9 1 0 1.829246 -2.504774 -0.076423 10 1 0 3.763814 -1.231072 0.849693 11 6 0 -0.417804 -1.430187 -1.036611 12 6 0 -0.417805 1.430187 -1.036611 13 1 0 -0.527333 -2.486688 -0.821515 14 1 0 -1.147618 -1.088667 -1.764281 15 1 0 -0.527334 2.486687 -0.821516 16 1 0 -1.147619 1.088665 -1.764281 17 16 0 -1.783980 -0.000001 0.368530 18 8 0 -1.376247 0.000001 1.728687 19 8 0 -3.086230 0.000001 -0.203968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351758 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509458 1.469752 0.000000 5 C 2.436308 2.829600 2.509458 1.462384 0.000000 6 C 1.451917 2.436308 2.858954 2.457572 1.351758 7 H 1.089578 2.136407 3.458727 3.947345 3.395750 8 H 2.134304 1.090125 2.183445 3.482847 3.919616 9 H 3.439288 3.919616 3.482847 2.183445 1.090125 10 H 2.182203 3.395750 3.947346 3.458727 2.136407 11 C 4.215609 3.761238 2.462442 1.363665 2.460325 12 C 3.690303 2.460325 1.363665 2.462442 3.761238 13 H 4.857773 4.627744 3.449444 2.142205 2.709862 14 H 4.944108 4.252773 2.815089 2.173612 3.453273 15 H 4.046855 2.709862 2.142205 3.449445 4.627744 16 H 4.613339 3.453273 2.173612 2.815089 4.252773 17 S 4.736118 3.922581 2.786968 2.786968 3.922581 18 O 4.524554 3.956296 3.253153 3.253153 3.956296 19 O 6.058874 5.134064 3.881041 3.881041 5.134065 6 7 8 9 10 6 C 0.000000 7 H 2.182203 0.000000 8 H 3.439288 2.494507 0.000000 9 H 2.134304 4.307760 5.009549 0.000000 10 H 1.089578 2.462144 4.307760 2.494507 0.000000 11 C 3.690303 5.303431 4.631966 2.669444 4.591701 12 C 4.215610 4.591702 2.669444 4.631967 5.303431 13 H 4.046855 5.918498 5.569858 2.471630 4.773202 14 H 4.613339 6.027953 4.962196 3.703504 5.565546 15 H 4.857774 4.773202 2.471630 5.569858 5.918499 16 H 4.944108 5.565547 3.703504 4.962196 6.027953 17 S 4.736118 5.703076 4.418969 4.418967 5.703076 18 O 4.524555 5.358022 4.450562 4.450563 5.358023 19 O 6.058875 7.039094 5.518338 5.518339 7.039094 11 12 13 14 15 11 C 0.000000 12 C 2.860374 0.000000 13 H 1.083723 3.924305 0.000000 14 H 1.085711 2.721535 1.796670 0.000000 15 H 3.924305 1.083723 4.973375 3.749228 0.000000 16 H 2.721535 1.085711 3.749228 2.177332 1.796670 17 S 2.426168 2.426169 3.029683 2.477707 3.029684 18 O 3.257442 3.257441 3.661667 3.665828 3.661667 19 O 3.139941 3.139939 3.621179 2.716245 3.621177 16 17 18 19 16 H 0.000000 17 S 2.477707 0.000000 18 O 3.665827 1.419955 0.000000 19 O 2.716244 1.422536 2.580542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745203 0.6972194 0.6516934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098090469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318118070862E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=6.04D-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=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024325 0.000083751 0.000164056 2 6 0.000141408 0.000160154 0.000195514 3 6 -0.000052611 0.000357796 -0.000336968 4 6 -0.000052624 -0.000357831 -0.000336980 5 6 0.000141407 -0.000160145 0.000195505 6 6 0.000024302 -0.000083727 0.000164052 7 1 0.000002400 -0.000010719 0.000024784 8 1 0.000020847 0.000013892 0.000035849 9 1 0.000020849 -0.000013891 0.000035849 10 1 0.000002399 0.000010721 0.000024786 11 6 0.002754949 -0.002283761 -0.003676138 12 6 0.002754969 0.002283741 -0.003676115 13 1 0.000408095 -0.000217224 -0.000587573 14 1 0.000011536 -0.000082116 0.000244953 15 1 0.000408097 0.000217217 -0.000587569 16 1 0.000011539 0.000082114 0.000244949 17 16 -0.006247551 0.000000065 0.006827210 18 8 0.000338040 -0.000000017 0.001652407 19 8 -0.000712374 -0.000000022 -0.000608570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827210 RMS 0.001589362 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 = 0.030176600 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 = 0.24422 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 2.895701 0.726586 0.427621 2 6 0 1.848321 1.415247 -0.075617 3 6 0 0.695175 0.736694 -0.670347 4 6 0 0.695175 -0.736694 -0.670347 5 6 0 1.848321 -1.415247 -0.075617 6 6 0 2.895701 -0.726585 0.427622 7 1 0 3.763950 1.230757 0.850877 8 1 0 1.830045 2.505299 -0.074967 9 1 0 1.830045 -2.505299 -0.074965 10 1 0 3.763950 -1.230756 0.850878 11 6 0 -0.406651 -1.438093 -1.049820 12 6 0 -0.406652 1.438093 -1.049821 13 1 0 -0.509908 -2.497322 -0.846069 14 1 0 -1.151670 -1.088953 -1.757613 15 1 0 -0.509909 2.497321 -0.846070 16 1 0 -1.151670 1.088952 -1.757614 17 16 0 -1.792556 -0.000001 0.377939 18 8 0 -1.375403 0.000001 1.733375 19 8 0 -3.088249 0.000001 -0.205604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464201 0.000000 4 C 2.861649 2.512826 1.473387 0.000000 5 C 2.436740 2.830494 2.512827 1.464201 0.000000 6 C 1.453171 2.436740 2.861649 2.459258 1.350744 7 H 1.089583 2.135899 3.460578 3.949983 3.395491 8 H 2.133550 1.090205 2.184118 3.486104 3.920588 9 H 3.439955 3.920588 3.486104 2.184118 1.090205 10 H 2.182702 3.395492 3.949983 3.460578 2.135899 11 C 4.215946 3.765039 2.467330 1.360141 2.456521 12 C 3.687087 2.456521 1.360141 2.467330 3.765039 13 H 4.859428 4.632822 3.455714 2.140775 2.706608 14 H 4.944961 4.254418 2.815310 2.171882 3.454783 15 H 4.044252 2.706608 2.140775 3.455714 4.632822 16 H 4.613868 3.454783 2.171882 2.815310 4.254418 17 S 4.744486 3.932508 2.798290 2.798290 3.932508 18 O 4.524958 3.958253 3.256975 3.256976 3.958254 19 O 6.061069 5.137075 3.882396 3.882397 5.137076 6 7 8 9 10 6 C 0.000000 7 H 2.182702 0.000000 8 H 3.439955 2.494319 0.000000 9 H 2.133550 4.307584 5.010597 0.000000 10 H 1.089583 2.461514 4.307584 2.494319 0.000000 11 C 3.687087 5.303709 4.637186 2.663096 4.587979 12 C 4.215946 4.587979 2.663096 4.637186 5.303709 13 H 4.044252 5.919803 5.576396 2.463747 4.769663 14 H 4.613868 6.028980 4.963927 3.705127 5.566655 15 H 4.859428 4.769663 2.463747 5.576396 5.919803 16 H 4.944962 5.566655 3.705127 4.963927 6.028980 17 S 4.744486 5.710796 4.427741 4.427740 5.710796 18 O 4.524958 5.357845 4.452136 4.452136 5.357846 19 O 6.061069 7.041558 5.521160 5.521161 7.041559 11 12 13 14 15 11 C 0.000000 12 C 2.876186 0.000000 13 H 1.083578 3.942038 0.000000 14 H 1.085321 2.728000 1.796183 0.000000 15 H 3.942038 1.083578 4.994643 3.755547 0.000000 16 H 2.728000 1.085321 3.755547 2.177906 1.796183 17 S 2.455064 2.455065 3.062678 2.481358 3.062678 18 O 3.279142 3.279141 3.693133 3.663725 3.693132 19 O 3.157813 3.157812 3.646184 2.710147 3.646182 16 17 18 19 16 H 0.000000 17 S 2.481358 0.000000 18 O 3.663724 1.418176 0.000000 19 O 2.710145 1.421036 2.587176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592968 0.6951107 0.6502218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978389973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238055905925E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 0.000027838 0.000103869 0.000216514 2 6 0.000208511 0.000147287 0.000221226 3 6 -0.000081076 0.000411710 -0.000429428 4 6 -0.000081082 -0.000411729 -0.000429438 5 6 0.000208511 -0.000147285 0.000221222 6 6 0.000027831 -0.000103854 0.000216515 7 1 0.000000784 -0.000010508 0.000036466 8 1 0.000022961 0.000012952 0.000043100 9 1 0.000022962 -0.000012952 0.000043100 10 1 0.000000783 0.000010509 0.000036467 11 6 0.003402480 -0.002601277 -0.004500158 12 6 0.003402490 0.002601260 -0.004500143 13 1 0.000514687 -0.000252995 -0.000739446 14 1 0.000007613 -0.000089769 0.000217897 15 1 0.000514688 0.000252994 -0.000739445 16 1 0.000007613 0.000089767 0.000217897 17 16 -0.007668220 0.000000047 0.008437507 18 8 0.000336829 -0.000000011 0.002128227 19 8 -0.000876201 -0.000000014 -0.000698080 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437507 RMS 0.001946735 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 = 0.016379200 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 2.895679 0.727074 0.428252 2 6 0 1.849185 1.415583 -0.074869 3 6 0 0.694543 0.738196 -0.671803 4 6 0 0.694543 -0.738196 -0.671803 5 6 0 1.849185 -1.415583 -0.074869 6 6 0 2.895679 -0.727074 0.428253 7 1 0 3.763981 1.230488 0.852290 8 1 0 1.830784 2.505696 -0.073494 9 1 0 1.830785 -2.505696 -0.073492 10 1 0 3.763982 -1.230487 0.852291 11 6 0 -0.395810 -1.445490 -1.063235 12 6 0 -0.395811 1.445490 -1.063236 13 1 0 -0.491710 -2.507587 -0.871913 14 1 0 -1.154317 -1.089965 -1.752674 15 1 0 -0.491710 2.507586 -0.871914 16 1 0 -1.154318 1.089964 -1.752674 17 16 0 -1.801196 -0.000001 0.387493 18 8 0 -1.374752 0.000001 1.738310 19 8 0 -3.090269 0.000001 -0.207122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465736 0.000000 4 C 2.863937 2.515610 1.476392 0.000000 5 C 2.437059 2.831166 2.515610 1.465736 0.000000 6 C 1.454148 2.437059 2.863937 2.460740 1.349935 7 H 1.089580 2.135493 3.462176 3.952218 3.395255 8 H 2.132896 1.090269 2.184737 3.488818 3.921322 9 H 3.440428 3.921322 3.488819 2.184737 1.090269 10 H 2.183072 3.395255 3.952218 3.462176 2.135493 11 C 4.216452 3.768635 2.471958 1.357334 2.453114 12 C 3.684367 2.453114 1.357334 2.471958 3.768635 13 H 4.860850 4.637491 3.461552 2.139622 2.703247 14 H 4.945759 4.256034 2.815802 2.170325 3.455732 15 H 4.041665 2.703247 2.139622 3.461552 4.637492 16 H 4.614174 3.455733 2.170325 2.815802 4.256034 17 S 4.752992 3.942454 2.809939 2.809939 3.942453 18 O 4.525645 3.960463 3.261221 3.261221 3.960463 19 O 6.063324 5.139997 3.884026 3.884027 5.139997 6 7 8 9 10 6 C 0.000000 7 H 2.183072 0.000000 8 H 3.440428 2.494089 0.000000 9 H 2.132896 4.307365 5.011392 0.000000 10 H 1.089580 2.460975 4.307365 2.494089 0.000000 11 C 3.684367 5.304146 4.642110 2.657320 4.584685 12 C 4.216452 4.584685 2.657321 4.642110 5.304146 13 H 4.041665 5.920894 5.582513 2.455903 4.766002 14 H 4.614174 6.029926 4.965809 3.706046 5.567338 15 H 4.860850 4.766002 2.455903 5.582513 5.920894 16 H 4.945760 5.567338 3.706047 4.965809 6.029926 17 S 4.752992 5.718509 4.436475 4.436474 5.718508 18 O 4.525645 5.357771 4.453831 4.453831 5.357772 19 O 6.063324 7.043948 5.523869 5.523870 7.043948 11 12 13 14 15 11 C 0.000000 12 C 2.890980 0.000000 13 H 1.083443 3.958865 0.000000 14 H 1.084923 2.734810 1.795673 0.000000 15 H 3.958865 1.083443 5.015173 3.762600 0.000000 16 H 2.734810 1.084923 3.762600 2.179928 1.795673 17 S 2.483780 2.483781 3.096587 2.487326 3.096587 18 O 3.300974 3.300974 3.725725 3.663822 3.725724 19 O 3.175292 3.175291 3.671846 2.706412 3.671844 16 17 18 19 16 H 0.000000 17 S 2.487326 0.000000 18 O 3.663821 1.416531 0.000000 19 O 2.706410 1.419604 2.593782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442857 0.6929156 0.6487668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831284419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.chk" B after Tr= 0.000342 0.000000 -0.000387 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146250458749E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000040118 0.000096488 0.000264020 2 6 0.000241509 0.000113935 0.000211561 3 6 -0.000048707 0.000396863 -0.000487286 4 6 -0.000048711 -0.000396878 -0.000487290 5 6 0.000241512 -0.000113935 0.000211557 6 6 0.000040113 -0.000096479 0.000264021 7 1 -0.000001736 -0.000009262 0.000046637 8 1 0.000022647 0.000010057 0.000046225 9 1 0.000022648 -0.000010056 0.000046225 10 1 -0.000001736 0.000009263 0.000046638 11 6 0.003696816 -0.002621188 -0.004948634 12 6 0.003696819 0.002621177 -0.004948624 13 1 0.000577216 -0.000255152 -0.000832197 14 1 0.000020964 -0.000096672 0.000166467 15 1 0.000577216 0.000255151 -0.000832195 16 1 0.000020965 0.000096672 0.000166466 17 16 -0.008398883 0.000000037 0.009317509 18 8 0.000257477 -0.000000008 0.002441270 19 8 -0.000956248 -0.000000011 -0.000692372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317509 RMS 0.002128684 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 = 0.011093443 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 2.895720 0.727455 0.428985 2 6 0 1.850016 1.415811 -0.074239 3 6 0 0.694215 0.739432 -0.673278 4 6 0 0.694215 -0.739432 -0.673277 5 6 0 1.850016 -1.415811 -0.074238 6 6 0 2.895720 -0.727454 0.428985 7 1 0 3.763915 1.230267 0.853932 8 1 0 1.831467 2.505973 -0.072032 9 1 0 1.831467 -2.505973 -0.072031 10 1 0 3.763915 -1.230266 0.853933 11 6 0 -0.385219 -1.452303 -1.076859 12 6 0 -0.385219 1.452302 -1.076859 13 1 0 -0.473003 -2.517268 -0.898763 14 1 0 -1.155703 -1.091415 -1.749406 15 1 0 -0.473003 2.517268 -0.898764 16 1 0 -1.155703 1.091413 -1.749406 17 16 0 -1.809876 -0.000001 0.397178 18 8 0 -1.374356 0.000001 1.743497 19 8 0 -3.092284 0.000001 -0.208479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462062 1.467042 0.000000 4 C 2.865896 2.517895 1.478864 0.000000 5 C 2.437277 2.831622 2.517895 1.467042 0.000000 6 C 1.454909 2.437277 2.865896 2.462062 1.349283 7 H 1.089570 2.135167 3.463574 3.954130 3.395031 8 H 2.132318 1.090322 2.185292 3.491058 3.921828 9 H 3.440742 3.921828 3.491058 2.185292 1.090322 10 H 2.183350 3.395031 3.954130 3.463574 2.135167 11 C 4.217045 3.771949 2.476239 1.355080 2.450072 12 C 3.682055 2.450072 1.355080 2.476239 3.771949 13 H 4.862040 4.641699 3.466892 2.138678 2.699901 14 H 4.946483 4.257548 2.816425 2.168903 3.456265 15 H 4.039139 2.699901 2.138678 3.466892 4.641699 16 H 4.614313 3.456265 2.168903 2.816425 4.257548 17 S 4.761600 3.952412 2.821898 2.821897 3.952412 18 O 4.526663 3.962986 3.265968 3.265968 3.962986 19 O 6.065619 5.142846 3.885920 3.885920 5.142847 6 7 8 9 10 6 C 0.000000 7 H 2.183350 0.000000 8 H 3.440742 2.493831 0.000000 9 H 2.132318 4.307116 5.011945 0.000000 10 H 1.089570 2.460533 4.307116 2.493831 0.000000 11 C 3.682055 5.304663 4.646646 2.652092 4.581765 12 C 4.217045 4.581765 2.652092 4.646646 5.304663 13 H 4.039139 5.921776 5.588113 2.448304 4.762331 14 H 4.614313 6.030773 4.967691 3.706446 5.567701 15 H 4.862040 4.762331 2.448304 5.588113 5.921776 16 H 4.946483 5.567701 3.706446 4.967692 6.030773 17 S 4.761599 5.726196 4.445158 4.445158 5.726196 18 O 4.526663 5.357864 4.455709 4.455709 5.357865 19 O 6.065620 7.046257 5.526467 5.526467 7.046258 11 12 13 14 15 11 C 0.000000 12 C 2.904605 0.000000 13 H 1.083317 3.974533 0.000000 14 H 1.084530 2.741616 1.795197 0.000000 15 H 3.974533 1.083317 5.034536 3.769915 0.000000 16 H 2.741616 1.084530 3.769915 2.182828 1.795197 17 S 2.512293 2.512293 3.131027 2.495386 3.131028 18 O 3.322949 3.322948 3.759072 3.665975 3.759071 19 O 3.192409 3.192407 3.697806 2.704809 3.697804 16 17 18 19 16 H 0.000000 17 S 2.495386 0.000000 18 O 3.665974 1.415010 0.000000 19 O 2.704808 1.418236 2.600286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295224 0.6906363 0.6473348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674282862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493548258760E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=2.96D-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 0.000053364 0.000078824 0.000306045 2 6 0.000255215 0.000074683 0.000185836 3 6 0.000016926 0.000349908 -0.000533074 4 6 0.000016923 -0.000349920 -0.000533077 5 6 0.000255218 -0.000074684 0.000185833 6 6 0.000053362 -0.000078817 0.000306046 7 1 -0.000004504 -0.000007573 0.000055058 8 1 0.000021151 0.000006564 0.000046268 9 1 0.000021151 -0.000006564 0.000046268 10 1 -0.000004504 0.000007573 0.000055058 11 6 0.003762045 -0.002451520 -0.005135813 12 6 0.003762045 0.002451510 -0.005135804 13 1 0.000601930 -0.000234624 -0.000875651 14 1 0.000042386 -0.000097602 0.000107348 15 1 0.000601930 0.000234623 -0.000875649 16 1 0.000042386 0.000097601 0.000107348 17 16 -0.008638785 0.000000030 0.009674514 18 8 0.000121261 -0.000000006 0.002631705 19 8 -0.000979500 -0.000000009 -0.000618260 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674514 RMS 0.002189453 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 = 0.008585253 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 2.895811 0.727751 0.429829 2 6 0 1.850831 1.415942 -0.073708 3 6 0 0.694185 0.740444 -0.674835 4 6 0 0.694185 -0.740444 -0.674835 5 6 0 1.850831 -1.415942 -0.073708 6 6 0 2.895811 -0.727751 0.429829 7 1 0 3.763753 1.230093 0.855811 8 1 0 1.832099 2.506141 -0.070601 9 1 0 1.832099 -2.506141 -0.070600 10 1 0 3.763753 -1.230092 0.855812 11 6 0 -0.374832 -1.458469 -1.090700 12 6 0 -0.374832 1.458468 -1.090700 13 1 0 -0.454065 -2.526187 -0.926344 14 1 0 -1.155929 -1.093034 -1.747758 15 1 0 -0.454066 2.526186 -0.926345 16 1 0 -1.155930 1.093032 -1.747758 17 16 0 -1.818571 -0.000001 0.406982 18 8 0 -1.374279 0.000001 1.748946 19 8 0 -3.094296 0.000001 -0.209631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463250 1.468156 0.000000 4 C 2.867583 2.519759 1.480888 0.000000 5 C 2.437407 2.831885 2.519759 1.468156 0.000000 6 C 1.455502 2.437407 2.867583 2.463250 1.348755 7 H 1.089556 2.134905 3.464807 3.955773 3.394816 8 H 2.131803 1.090364 2.185780 3.492888 3.922130 9 H 3.440926 3.922130 3.492888 2.185780 1.090364 10 H 2.183560 3.394816 3.955773 3.464807 2.134905 11 C 4.217661 3.774928 2.480112 1.353255 2.447377 12 C 3.680089 2.447377 1.353255 2.480112 3.774928 13 H 4.863022 4.645418 3.471687 2.137899 2.696697 14 H 4.947094 4.258874 2.817042 2.167581 3.456490 15 H 4.036737 2.696697 2.137899 3.471687 4.645418 16 H 4.614316 3.456490 2.167581 2.817042 4.258874 17 S 4.770277 3.962381 2.834172 2.834172 3.962381 18 O 4.528063 3.965891 3.271317 3.271317 3.965891 19 O 6.067941 5.145643 3.888092 3.888092 5.145643 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493558 0.000000 9 H 2.131803 4.306851 5.012283 0.000000 10 H 1.089556 2.460184 4.306851 2.493558 0.000000 11 C 3.680089 5.305200 4.650729 2.647407 4.579187 12 C 4.217661 4.579187 2.647407 4.650729 5.305200 13 H 4.036737 5.922474 5.593136 2.441157 4.758774 14 H 4.614316 6.031481 4.969429 3.706487 5.567822 15 H 4.863022 4.758774 2.441157 5.593136 5.922474 16 H 4.947094 5.567822 3.706487 4.969430 6.031481 17 S 4.770277 5.733840 4.453788 4.453787 5.733840 18 O 4.528063 5.358189 4.457842 4.457842 5.358189 19 O 6.067941 7.048484 5.528963 5.528964 7.048485 11 12 13 14 15 11 C 0.000000 12 C 2.916936 0.000000 13 H 1.083195 3.988830 0.000000 14 H 1.084151 2.748090 1.794788 0.000000 15 H 3.988830 1.083195 5.052372 3.777047 0.000000 16 H 2.748090 1.084151 3.777047 2.186066 1.794788 17 S 2.540583 2.540584 3.165636 2.505339 3.165636 18 O 3.345088 3.345087 3.792834 3.670060 3.792833 19 O 3.209190 3.209189 3.723724 2.705148 3.723722 16 17 18 19 16 H 0.000000 17 S 2.505339 0.000000 18 O 3.670060 1.413599 0.000000 19 O 2.705146 1.416928 2.606623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150231 0.6882728 0.6459292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518496725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480883270370E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000063087 0.000059806 0.000342653 2 6 0.000259114 0.000038556 0.000154546 3 6 0.000099379 0.000293296 -0.000579316 4 6 0.000099378 -0.000293305 -0.000579318 5 6 0.000259117 -0.000038557 0.000154544 6 6 0.000063085 -0.000059802 0.000342654 7 1 -0.000007260 -0.000005827 0.000061912 8 1 0.000019187 0.000003306 0.000044240 9 1 0.000019188 -0.000003306 0.000044240 10 1 -0.000007261 0.000005827 0.000061913 11 6 0.003681517 -0.002168918 -0.005139619 12 6 0.003681516 0.002168911 -0.005139613 13 1 0.000596280 -0.000200418 -0.000879600 14 1 0.000065119 -0.000090642 0.000048642 15 1 0.000596279 0.000200418 -0.000879598 16 1 0.000065119 0.000090641 0.000048641 17 16 -0.008533584 0.000000024 0.009660240 18 8 -0.000053353 -0.000000004 0.002730707 19 8 -0.000965907 -0.000000007 -0.000497866 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660240 RMS 0.002167578 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= -0.0001838061 Current lowest Hessian eigenvalue = 0.0000546847 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306953 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 2.895937 0.727982 0.430796 2 6 0 1.851646 1.415993 -0.073267 3 6 0 0.694465 0.741268 -0.676546 4 6 0 0.694466 -0.741268 -0.676546 5 6 0 1.851646 -1.415993 -0.073266 6 6 0 2.895937 -0.727982 0.430797 7 1 0 3.763492 1.229961 0.857948 8 1 0 1.832690 2.506220 -0.069213 9 1 0 1.832691 -2.506220 -0.069211 10 1 0 3.763492 -1.229960 0.857948 11 6 0 -0.364619 -1.463934 -1.104765 12 6 0 -0.364619 1.463933 -1.104765 13 1 0 -0.435171 -2.534197 -0.954387 14 1 0 -1.155077 -1.094571 -1.747686 15 1 0 -0.435172 2.534196 -0.954388 16 1 0 -1.155077 1.094570 -1.747686 17 16 0 -1.827259 -0.000001 0.416894 18 8 0 -1.374589 0.000001 1.754673 19 8 0 -3.096308 0.000001 -0.210532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869038 2.521267 1.482536 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464317 1.348325 7 H 1.089538 2.134695 3.465893 3.957188 3.394611 8 H 2.131345 1.090399 2.186199 3.494365 3.922261 9 H 3.441012 3.922261 3.494365 2.186199 1.090399 10 H 2.183724 3.394611 3.957188 3.465893 2.134695 11 C 4.218254 3.777539 2.483535 1.351768 2.445019 12 C 3.678424 2.445019 1.351768 2.483535 3.777539 13 H 4.863828 4.648646 3.475909 2.137257 2.693750 14 H 4.947545 4.259929 2.817526 2.166327 3.456498 15 H 4.034529 2.693750 2.137257 3.475909 4.648646 16 H 4.614205 3.456498 2.166327 2.817526 4.259929 17 S 4.778989 3.972359 2.846785 2.846785 3.972359 18 O 4.529901 3.969256 3.277391 3.277391 3.969256 19 O 6.070277 5.148410 3.890580 3.890580 5.148411 6 7 8 9 10 6 C 0.000000 7 H 2.183724 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131345 4.306584 5.012440 0.000000 10 H 1.089538 2.459920 4.306584 2.493283 0.000000 11 C 3.678424 5.305715 4.654316 2.643274 4.576930 12 C 4.218254 4.576930 2.643274 4.654316 5.305715 13 H 4.034529 5.923024 5.597547 2.434649 4.755456 14 H 4.614205 6.032006 4.970888 3.706317 5.567763 15 H 4.863828 4.755456 2.434649 5.597547 5.923024 16 H 4.947545 5.567763 3.706317 4.970888 6.032006 17 S 4.778988 5.741414 4.462361 4.462361 5.741413 18 O 4.529901 5.358805 4.460306 4.460307 5.358805 19 O 6.070277 7.050625 5.531377 5.531378 7.050625 11 12 13 14 15 11 C 0.000000 12 C 2.927867 0.000000 13 H 1.083076 4.001579 0.000000 14 H 1.083790 2.753928 1.794467 0.000000 15 H 4.001579 1.083076 5.068393 3.783588 0.000000 16 H 2.753928 1.083790 3.783588 2.189142 1.794467 17 S 2.568631 2.568631 3.200074 2.517007 3.200074 18 O 3.367422 3.367421 3.826705 3.675975 3.826704 19 O 3.225660 3.225659 3.749284 2.707270 3.749282 16 17 18 19 16 H 0.000000 17 S 2.517007 0.000000 18 O 3.675974 1.412290 0.000000 19 O 2.707268 1.415680 2.612728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007922 0.6858236 0.6445518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370485313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143027447166E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.000067231 0.000043114 0.000374418 2 6 0.000258541 0.000010419 0.000122224 3 6 0.000190108 0.000238119 -0.000631130 4 6 0.000190108 -0.000238125 -0.000631133 5 6 0.000258543 -0.000010419 0.000122223 6 6 0.000067230 -0.000043111 0.000374418 7 1 -0.000009962 -0.000004269 0.000067575 8 1 0.000017159 0.000000720 0.000040931 9 1 0.000017160 -0.000000720 0.000040931 10 1 -0.000009962 0.000004269 0.000067576 11 6 0.003508798 -0.001828161 -0.005014960 12 6 0.003508796 0.001828155 -0.005014955 13 1 0.000567720 -0.000159814 -0.000853434 14 1 0.000085835 -0.000076577 -0.000005323 15 1 0.000567720 0.000159814 -0.000853434 16 1 0.000085835 0.000076577 -0.000005323 17 16 -0.008190170 0.000000018 0.009385729 18 8 -0.000250599 -0.000000002 0.002762756 19 8 -0.000930090 -0.000000006 -0.000349089 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385729 RMS 0.002090463 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531640 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 2.896083 0.728163 0.431904 2 6 0 1.852479 1.415983 -0.072907 3 6 0 0.695082 0.741934 -0.678483 4 6 0 0.695083 -0.741935 -0.678483 5 6 0 1.852479 -1.415983 -0.072906 6 6 0 2.896083 -0.728162 0.431904 7 1 0 3.763121 1.229865 0.860373 8 1 0 1.833251 2.506229 -0.067877 9 1 0 1.833251 -2.506229 -0.067876 10 1 0 3.763121 -1.229864 0.860374 11 6 0 -0.354563 -1.468654 -1.119056 12 6 0 -0.354564 1.468654 -1.119056 13 1 0 -0.416585 -2.541191 -0.982633 14 1 0 -1.153205 -1.095803 -1.749154 15 1 0 -0.416586 2.541190 -0.982634 16 1 0 -1.153205 1.095802 -1.749155 17 16 0 -1.835912 -0.000001 0.426899 18 8 0 -1.375358 0.000001 1.760698 19 8 0 -3.098328 0.000001 -0.211137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465269 1.469908 0.000000 4 C 2.870287 2.522478 1.483869 0.000000 5 C 2.437479 2.831966 2.522478 1.469908 0.000000 6 C 1.456325 2.437479 2.870287 2.465269 1.347976 7 H 1.089516 2.134527 3.466845 3.958400 3.394418 8 H 2.130941 1.090427 2.186550 3.495545 3.922262 9 H 3.441029 3.922262 3.495545 2.186550 1.090427 10 H 2.183852 3.394418 3.958400 3.466845 2.134527 11 C 4.218789 3.779761 2.486476 1.350549 2.442998 12 C 3.677024 2.442998 1.350549 2.486476 3.779761 13 H 4.864500 4.651395 3.479544 2.136735 2.691161 14 H 4.947787 4.260635 2.817762 2.165116 3.456365 15 H 4.032587 2.691161 2.136735 3.479544 4.651395 16 H 4.613991 3.456365 2.165116 2.817762 4.260635 17 S 4.787695 3.982341 2.859767 2.859767 3.982341 18 O 4.532232 3.973166 3.284326 3.284326 3.973166 19 O 6.072618 5.151175 3.893436 3.893436 5.151175 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493021 0.000000 9 H 2.130941 4.306325 5.012457 0.000000 10 H 1.089516 2.459729 4.306325 2.493021 0.000000 11 C 3.677024 5.306173 4.657382 2.639711 4.574985 12 C 4.218789 4.574985 2.639711 4.657382 5.306173 13 H 4.032587 5.923468 5.601338 2.428944 4.752494 14 H 4.613991 6.032299 4.971946 3.706065 5.567573 15 H 4.864500 4.752494 2.428944 5.601338 5.923468 16 H 4.947787 5.567573 3.706065 4.971946 6.032299 17 S 4.787695 5.748881 4.470877 4.470877 5.748881 18 O 4.532232 5.359769 4.463187 4.463188 5.359769 19 O 6.072618 7.052672 5.533731 5.533731 7.052672 11 12 13 14 15 11 C 0.000000 12 C 2.937308 0.000000 13 H 1.082955 4.012644 0.000000 14 H 1.083453 2.758856 1.794244 0.000000 15 H 4.012644 1.082955 5.082381 3.789179 0.000000 16 H 2.758856 1.083453 3.789179 2.191605 1.794244 17 S 2.596404 2.596404 3.234025 2.530233 3.234025 18 O 3.389978 3.389978 3.860410 3.683640 3.860409 19 O 3.241837 3.241836 3.774202 2.711049 3.774201 16 17 18 19 16 H 0.000000 17 S 2.530233 0.000000 18 O 3.683639 1.411074 0.000000 19 O 2.711048 1.414491 2.618542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868264 0.6832871 0.6432033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233504871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233485388651E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000065075 0.000029927 0.000402062 2 6 0.000256525 -0.000007962 0.000090137 3 6 0.000283566 0.000189217 -0.000689086 4 6 0.000283566 -0.000189222 -0.000689088 5 6 0.000256528 0.000007960 0.000090135 6 6 0.000065075 -0.000029925 0.000402062 7 1 -0.000012682 -0.000003033 0.000072436 8 1 0.000015334 -0.000001042 0.000036843 9 1 0.000015335 0.000001042 0.000036843 10 1 -0.000012683 0.000003033 0.000072437 11 6 0.003279792 -0.001468644 -0.004801193 12 6 0.003279789 0.001468639 -0.004801189 13 1 0.000523247 -0.000118336 -0.000805621 14 1 0.000102900 -0.000057345 -0.000052313 15 1 0.000523246 0.000118336 -0.000805620 16 1 0.000102900 0.000057345 -0.000052313 17 16 -0.007687742 0.000000014 0.008933003 18 8 -0.000457270 -0.000000001 0.002746634 19 8 -0.000882500 -0.000000004 -0.000186168 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933003 RMS 0.001977868 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 = 0.006030285 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 = 1.95407 # 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 2.896232 0.728305 0.433170 2 6 0 1.853346 1.415933 -0.072632 3 6 0 0.696070 0.742469 -0.680722 4 6 0 0.696071 -0.742470 -0.680721 5 6 0 1.853346 -1.415933 -0.072631 6 6 0 2.896232 -0.728304 0.433171 7 1 0 3.762622 1.229797 0.863134 8 1 0 1.833794 2.506189 -0.066607 9 1 0 1.833795 -2.506189 -0.066606 10 1 0 3.762622 -1.229796 0.863135 11 6 0 -0.344661 -1.472594 -1.133561 12 6 0 -0.344661 1.472594 -1.133562 13 1 0 -0.398557 -2.547096 -1.010830 14 1 0 -1.150364 -1.096533 -1.752127 15 1 0 -0.398557 2.547095 -1.010830 16 1 0 -1.150365 1.096532 -1.752127 17 16 0 -1.844496 -0.000001 0.436976 18 8 0 -1.376662 0.000001 1.767046 19 8 0 -3.100366 0.000001 -0.211398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871348 2.523443 1.484939 0.000000 5 C 2.437458 2.831866 2.523443 1.470583 0.000000 6 C 1.456609 2.437458 2.871348 2.466103 1.347694 7 H 1.089493 2.134394 3.467667 3.959427 3.394242 8 H 2.130592 1.090448 2.186838 3.496475 3.922176 9 H 3.441003 3.922176 3.496475 2.186838 1.090448 10 H 2.183956 3.394242 3.959427 3.467667 2.134394 11 C 4.219240 3.781587 2.488914 1.349544 2.441315 12 C 3.675867 2.441315 1.349544 2.488914 3.781587 13 H 4.865081 4.653696 3.482588 2.136318 2.689017 14 H 4.947777 4.260924 2.817652 2.163930 3.456154 15 H 4.030976 2.689017 2.136318 3.482588 4.653696 16 H 4.613682 3.456154 2.163930 2.817652 4.260924 17 S 4.796347 3.992318 2.873149 2.873149 3.992318 18 O 4.535115 3.977717 3.292271 3.292271 3.977717 19 O 6.074955 5.153968 3.896723 3.896724 5.153968 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492784 0.000000 9 H 2.130592 4.306087 5.012378 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 C 3.675867 5.306551 4.659912 2.636737 4.573349 12 C 4.219240 4.573349 2.636737 4.659912 5.306551 13 H 4.030976 5.923856 5.604520 2.424175 4.749992 14 H 4.613682 6.032316 4.972504 3.705849 5.567296 15 H 4.865081 4.749992 2.424175 5.604520 5.923856 16 H 4.947777 5.567297 3.705849 4.972504 6.032316 17 S 4.796346 5.756195 4.479331 4.479330 5.756195 18 O 4.535115 5.361128 4.466575 4.466576 5.361128 19 O 6.074955 7.054617 5.536053 5.536054 7.054617 11 12 13 14 15 11 C 0.000000 12 C 2.945188 0.000000 13 H 1.082831 4.021924 0.000000 14 H 1.083145 2.762643 1.794121 0.000000 15 H 4.021924 1.082831 5.094192 3.793516 0.000000 16 H 2.762643 1.083145 3.793516 2.193065 1.794121 17 S 2.623857 2.623857 3.267197 2.544873 3.267198 18 O 3.412783 3.412782 3.893711 3.692991 3.893710 19 O 3.257734 3.257733 3.798232 2.716383 3.798230 16 17 18 19 16 H 0.000000 17 S 2.544873 0.000000 18 O 3.692990 1.409949 0.000000 19 O 2.716382 1.413364 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731177 0.6806624 0.6418835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108582170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318276144702E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=2.59D-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 0.000056673 0.000020280 0.000426293 2 6 0.000254802 -0.000017006 0.000057864 3 6 0.000375069 0.000148176 -0.000750908 4 6 0.000375070 -0.000148179 -0.000750909 5 6 0.000254804 0.000017005 0.000057863 6 6 0.000056674 -0.000020278 0.000426293 7 1 -0.000015517 -0.000002156 0.000076799 8 1 0.000013885 -0.000002001 0.000032193 9 1 0.000013886 0.000002001 0.000032193 10 1 -0.000015517 0.000002157 0.000076800 11 6 0.003019686 -0.001118773 -0.004527528 12 6 0.003019684 0.001118769 -0.004527525 13 1 0.000469121 -0.000079895 -0.000743546 14 1 0.000115672 -0.000035396 -0.000091166 15 1 0.000469121 0.000079894 -0.000743546 16 1 0.000115671 0.000035396 -0.000091166 17 16 -0.007085985 0.000000011 0.008363946 18 8 -0.000662455 0.000000000 0.002696407 19 8 -0.000830343 -0.000000003 -0.000020356 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363946 RMS 0.001844306 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 = 0.005660182 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 2.896362 0.728418 0.434618 2 6 0 1.854266 1.415866 -0.072452 3 6 0 0.697466 0.742894 -0.683336 4 6 0 0.697466 -0.742894 -0.683336 5 6 0 1.854266 -1.415866 -0.072451 6 6 0 2.896362 -0.728417 0.434619 7 1 0 3.761968 1.229749 0.866286 8 1 0 1.834338 2.506123 -0.065427 9 1 0 1.834339 -2.506123 -0.065426 10 1 0 3.761968 -1.229749 0.866287 11 6 0 -0.334917 -1.475735 -1.148256 12 6 0 -0.334917 1.475735 -1.148256 13 1 0 -0.381307 -2.551882 -1.038732 14 1 0 -1.146606 -1.096608 -1.756558 15 1 0 -0.381308 2.551881 -1.038733 16 1 0 -1.146607 1.096607 -1.756558 17 16 0 -1.852972 -0.000001 0.447099 18 8 0 -1.378576 0.000001 1.773741 19 8 0 -3.102434 0.000001 -0.211269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872233 2.524205 1.485788 0.000000 5 C 2.437424 2.831732 2.524205 1.471142 0.000000 6 C 1.456835 2.437424 2.872233 2.466815 1.347467 7 H 1.089470 2.134290 3.468361 3.960281 3.394088 8 H 2.130299 1.090462 2.187069 3.497200 3.922046 9 H 3.440958 3.922046 3.497200 2.187069 1.090462 10 H 2.184039 3.394088 3.960281 3.468361 2.134290 11 C 4.219590 3.783019 2.490839 1.348711 2.439972 12 C 3.674934 2.439972 1.348711 2.490839 3.783019 13 H 4.865618 4.655589 3.485054 2.135999 2.687381 14 H 4.947480 4.260748 2.817122 2.162758 3.455919 15 H 4.029751 2.687381 2.135999 3.485054 4.655589 16 H 4.613286 3.455919 2.162758 2.817122 4.260748 17 S 4.804885 4.002277 2.886954 2.886954 4.002277 18 O 4.538605 3.983010 3.301374 3.301374 3.983011 19 O 6.077278 5.156823 3.900509 3.900510 5.156823 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130299 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 C 3.674934 5.306834 4.661908 2.634367 4.572019 12 C 4.219590 4.572019 2.634367 4.661908 5.306834 13 H 4.029751 5.924234 5.607122 2.420435 4.748037 14 H 4.613286 6.032027 4.972487 3.705765 5.566968 15 H 4.865618 4.748037 2.420435 5.607122 5.924234 16 H 4.947480 5.566969 3.705765 4.972487 6.032027 17 S 4.804884 5.763293 4.487716 4.487715 5.763293 18 O 4.538605 5.362923 4.470571 4.470572 5.362923 19 O 6.077278 7.056445 5.538379 5.538380 7.056445 11 12 13 14 15 11 C 0.000000 12 C 2.951470 0.000000 13 H 1.082700 4.029372 0.000000 14 H 1.082870 2.765107 1.794095 0.000000 15 H 4.029372 1.082700 5.103763 3.796371 0.000000 16 H 2.765107 1.082870 3.796371 2.193216 1.794095 17 S 2.650932 2.650932 3.299331 2.560781 3.299332 18 O 3.435854 3.435853 3.926405 3.703967 3.926404 19 O 3.273361 3.273360 3.821169 2.723184 3.821167 16 17 18 19 16 H 0.000000 17 S 2.560781 0.000000 18 O 3.703967 1.408912 0.000000 19 O 2.723182 1.412305 2.629060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596553 0.6779503 0.6405916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995323674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396799914193E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.000042550 0.000013773 0.000447635 2 6 0.000254305 -0.000018511 0.000024395 3 6 0.000460126 0.000114924 -0.000812735 4 6 0.000460126 -0.000114927 -0.000812736 5 6 0.000254307 0.000018510 0.000024394 6 6 0.000042550 -0.000013773 0.000447635 7 1 -0.000018546 -0.000001618 0.000080834 8 1 0.000012954 -0.000002306 0.000026991 9 1 0.000012954 0.000002306 0.000026991 10 1 -0.000018546 0.000001618 0.000080834 11 6 0.002746935 -0.000798920 -0.004216278 12 6 0.002746932 0.000798917 -0.004216275 13 1 0.000410772 -0.000046956 -0.000673537 14 1 0.000124045 -0.000013173 -0.000121421 15 1 0.000410772 0.000046955 -0.000673536 16 1 0.000124045 0.000013173 -0.000121421 17 16 -0.006430821 0.000000006 0.007726223 18 8 -0.000857318 0.000000002 0.002622354 19 8 -0.000778144 -0.000000001 0.000139653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726223 RMS 0.001700572 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 = 0.005331724 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 2.896450 0.728510 0.436273 2 6 0 1.855258 1.415800 -0.072389 3 6 0 0.699301 0.743227 -0.686395 4 6 0 0.699301 -0.743227 -0.686394 5 6 0 1.855258 -1.415800 -0.072388 6 6 0 2.896450 -0.728509 0.436273 7 1 0 3.761124 1.229713 0.869894 8 1 0 1.834908 2.506051 -0.064376 9 1 0 1.834908 -2.506051 -0.064375 10 1 0 3.761124 -1.229712 0.869895 11 6 0 -0.325343 -1.478081 -1.163097 12 6 0 -0.325343 1.478080 -1.163098 13 1 0 -0.365018 -2.555560 -1.066110 14 1 0 -1.141991 -1.095928 -1.762373 15 1 0 -0.365018 2.555559 -1.066111 16 1 0 -1.141991 1.095926 -1.762374 17 16 0 -1.861291 -0.000001 0.457229 18 8 0 -1.381174 0.000001 1.780805 19 8 0 -3.104546 0.000001 -0.210706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872952 2.524805 1.486454 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872952 2.467400 1.347288 7 H 1.089447 2.134210 3.468928 3.960970 3.393959 8 H 2.130064 1.090470 2.187249 3.497759 3.921912 9 H 3.440915 3.921912 3.497759 2.187249 1.090470 10 H 2.184107 3.393959 3.960970 3.468928 2.134210 11 C 4.219832 3.784074 2.492258 1.348018 2.438964 12 C 3.674207 2.438964 1.348018 2.492258 3.784074 13 H 4.866152 4.657124 3.486969 2.135769 2.686291 14 H 4.946880 4.260085 2.816128 2.161593 3.455701 15 H 4.028950 2.686291 2.135769 3.486969 4.657124 16 H 4.612813 3.455701 2.161593 2.816128 4.260085 17 S 4.813239 4.012197 2.901189 2.901188 4.012196 18 O 4.542748 3.989149 3.311773 3.311773 3.989149 19 O 6.079577 5.159774 3.904858 3.904858 5.159775 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440916 2.492431 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492431 0.000000 11 C 3.674207 5.307016 4.663387 2.632603 4.570991 12 C 4.219832 4.570991 2.632603 4.663387 5.307016 13 H 4.028950 5.924648 5.609193 2.417767 4.746687 14 H 4.612813 6.031416 4.971857 3.705884 5.566621 15 H 4.866152 4.746687 2.417767 5.609193 5.924648 16 H 4.946880 5.566621 3.705884 4.971857 6.031416 17 S 4.813238 5.770099 4.496026 4.496026 5.770099 18 O 4.542748 5.365183 4.475284 4.475284 5.365183 19 O 6.079577 7.058138 5.540749 5.540750 7.058138 11 12 13 14 15 11 C 0.000000 12 C 2.956162 0.000000 13 H 1.082562 4.035001 0.000000 14 H 1.082630 2.766146 1.794156 0.000000 15 H 4.035001 1.082562 5.111119 3.797607 0.000000 16 H 2.766146 1.082630 3.797607 2.191854 1.794156 17 S 2.677558 2.677558 3.330207 2.577806 3.330207 18 O 3.459200 3.459200 3.958332 3.716501 3.958331 19 O 3.288730 3.288728 3.842866 2.731365 3.842864 16 17 18 19 16 H 0.000000 17 S 2.577806 0.000000 18 O 3.716501 1.407965 0.000000 19 O 2.731363 1.411318 2.633653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464262 0.6751544 0.6393261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892551012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468887558151E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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 0.000023643 0.000009709 0.000466364 2 6 0.000255321 -0.000014957 -0.000011265 3 6 0.000534622 0.000088673 -0.000870020 4 6 0.000534623 -0.000088675 -0.000870021 5 6 0.000255322 0.000014956 -0.000011266 6 6 0.000023643 -0.000009709 0.000466364 7 1 -0.000021795 -0.000001358 0.000084571 8 1 0.000012646 -0.000002144 0.000021151 9 1 0.000012646 0.000002144 0.000021151 10 1 -0.000021795 0.000001358 0.000084571 11 6 0.002475299 -0.000522843 -0.003885113 12 6 0.002475297 0.000522840 -0.003885111 13 1 0.000352680 -0.000020750 -0.000600750 14 1 0.000128254 0.000007136 -0.000143126 15 1 0.000352680 0.000020750 -0.000600750 16 1 0.000128254 -0.000007136 -0.000143126 17 16 -0.005757877 0.000000005 0.007057229 18 8 -0.001034798 0.000000002 0.002532056 19 8 -0.000728665 -0.000000001 0.000287090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057229 RMS 0.001554691 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 = 0.004994948 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 = 0.24424 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 2.896471 0.728586 0.438159 2 6 0 1.856341 1.415752 -0.072473 3 6 0 0.701599 0.743484 -0.689954 4 6 0 0.701599 -0.743484 -0.689953 5 6 0 1.856341 -1.415752 -0.072473 6 6 0 2.896471 -0.728586 0.438160 7 1 0 3.760051 1.229681 0.874026 8 1 0 1.835537 2.505987 -0.063516 9 1 0 1.835537 -2.505987 -0.063515 10 1 0 3.760052 -1.229680 0.874026 11 6 0 -0.315954 -1.479666 -1.178027 12 6 0 -0.315954 1.479665 -1.178028 13 1 0 -0.349813 -2.558189 -1.092755 14 1 0 -1.136595 -1.094456 -1.769469 15 1 0 -0.349813 2.558188 -1.092756 16 1 0 -1.136596 1.094455 -1.769469 17 16 0 -1.869402 -0.000001 0.467324 18 8 0 -1.384523 0.000001 1.788254 19 8 0 -3.106714 0.000001 -0.209670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873516 2.525275 1.486969 0.000000 5 C 2.437376 2.831504 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873516 2.467858 1.347150 7 H 1.089425 2.134150 3.469374 3.961508 3.393860 8 H 2.129886 1.090471 2.187386 3.498186 3.921804 9 H 3.440890 3.921804 3.498186 2.187386 1.090471 10 H 2.184161 3.393860 3.961508 3.469374 2.134150 11 C 4.219965 3.784779 2.493195 1.347439 2.438278 12 C 3.673670 2.438278 1.347439 2.493195 3.784779 13 H 4.866718 4.658357 3.488375 2.135619 2.685750 14 H 4.945981 4.258944 2.814664 2.160438 3.455531 15 H 4.028586 2.685750 2.135619 3.488375 4.658357 16 H 4.612278 3.455531 2.160438 2.814664 4.258944 17 S 4.821331 4.022051 2.915837 2.915837 4.022051 18 O 4.547582 3.996230 3.323580 3.323580 3.996230 19 O 6.081838 5.162857 3.909819 3.909820 5.162857 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129886 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 C 3.673670 5.307099 4.664384 2.631423 4.570256 12 C 4.219965 4.570256 2.631423 4.664384 5.307099 13 H 4.028586 5.925130 5.610790 2.416157 4.745962 14 H 4.612278 6.030491 4.970617 3.706248 5.566283 15 H 4.866718 4.745962 2.416157 5.610790 5.925130 16 H 4.945981 5.566283 3.706248 4.970617 6.030491 17 S 4.821331 5.776528 4.504258 4.504257 5.776527 18 O 4.547582 5.367921 4.480827 4.480827 5.367921 19 O 6.081838 7.059673 5.543210 5.543211 7.059673 11 12 13 14 15 11 C 0.000000 12 C 2.959331 0.000000 13 H 1.082418 4.038896 0.000000 14 H 1.082424 2.765746 1.794292 0.000000 15 H 4.038896 1.082418 5.116377 3.797206 0.000000 16 H 2.765746 1.082424 3.797206 2.188910 1.794291 17 S 2.703663 2.703663 3.359661 2.595781 3.359662 18 O 3.482826 3.482825 3.989382 3.730508 3.989381 19 O 3.303857 3.303856 3.863247 2.740835 3.863245 16 17 18 19 16 H 0.000000 17 S 2.595781 0.000000 18 O 3.730507 1.407112 0.000000 19 O 2.740833 1.410412 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334143 0.6722817 0.6380848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798443180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534674432231E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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= 55 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 0.000001147 0.000007435 0.000482388 2 6 0.000257703 -0.000008918 -0.000049496 3 6 0.000595121 0.000068298 -0.000918435 4 6 0.000595121 -0.000068300 -0.000918435 5 6 0.000257704 0.000008917 -0.000049497 6 6 0.000001147 -0.000007435 0.000482388 7 1 -0.000025229 -0.000001300 0.000087903 8 1 0.000013017 -0.000001713 0.000014604 9 1 0.000013017 0.000001713 0.000014604 10 1 -0.000025229 0.000001300 0.000087903 11 6 0.002214972 -0.000298349 -0.003548191 12 6 0.002214970 0.000298347 -0.003548190 13 1 0.000298245 -0.000001482 -0.000529190 14 1 0.000128825 0.000023824 -0.000156761 15 1 0.000298244 0.000001481 -0.000529190 16 1 0.000128824 -0.000023824 -0.000156761 17 16 -0.005094791 0.000000002 0.006386383 18 8 -0.001189627 0.000000003 0.002430962 19 8 -0.000683181 0.000000000 0.000417012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386383 RMS 0.001412506 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 = 0.004631955 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 2.896397 0.728652 0.440301 2 6 0 1.857534 1.415731 -0.072746 3 6 0 0.704363 0.743680 -0.694052 4 6 0 0.704363 -0.743680 -0.694052 5 6 0 1.857534 -1.415730 -0.072745 6 6 0 2.896397 -0.728652 0.440302 7 1 0 3.758707 1.229648 0.878740 8 1 0 1.836268 2.505944 -0.062928 9 1 0 1.836268 -2.505944 -0.062927 10 1 0 3.758707 -1.229647 0.878741 11 6 0 -0.306761 -1.480556 -1.192976 12 6 0 -0.306761 1.480555 -1.192977 13 1 0 -0.335748 -2.559871 -1.118491 14 1 0 -1.130515 -1.092232 -1.777702 15 1 0 -0.335749 2.559871 -1.118492 16 1 0 -1.130516 1.092231 -1.777702 17 16 0 -1.877252 -0.000001 0.477334 18 8 0 -1.388677 0.000001 1.796094 19 8 0 -3.108952 0.000001 -0.208134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961908 3.393790 8 H 2.129761 1.090465 2.187488 3.498512 3.921745 9 H 3.440890 3.921745 3.498512 2.187488 1.090465 10 H 2.184203 3.393790 3.961908 3.469706 2.134107 11 C 4.220002 3.785177 2.493696 1.346953 2.437887 12 C 3.673306 2.437887 1.346953 2.493696 3.785177 13 H 4.867338 4.659343 3.489331 2.135540 2.685727 14 H 4.944813 4.257369 2.812765 2.159298 3.455426 15 H 4.028642 2.685727 2.135540 3.489331 4.659343 16 H 4.611698 3.455426 2.159298 2.812765 4.257369 17 S 4.829081 4.031811 2.930860 2.930860 4.031811 18 O 4.553127 4.004340 3.336871 3.336871 4.004340 19 O 6.084046 5.166101 3.915424 3.915425 5.166102 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 C 3.673306 5.307093 4.664951 2.630780 4.569792 12 C 4.220002 4.569792 2.630780 4.664951 5.307093 13 H 4.028642 5.925702 5.611983 2.415528 4.745840 14 H 4.611698 6.029287 4.968815 3.706864 5.565974 15 H 4.867338 4.745840 2.415528 5.611983 5.925702 16 H 4.944814 5.565974 3.706864 4.968815 6.029287 17 S 4.829081 5.782490 4.512413 4.512412 5.782490 18 O 4.553127 5.371139 4.487314 4.487315 5.371139 19 O 6.084046 7.061024 5.545813 5.545814 7.061025 11 12 13 14 15 11 C 0.000000 12 C 2.961111 0.000000 13 H 1.082271 4.041217 0.000000 14 H 1.082253 2.764002 1.794486 0.000000 15 H 4.041217 1.082271 5.119742 3.795269 0.000000 16 H 2.764002 1.082253 3.795269 2.184462 1.794486 17 S 2.729180 2.729180 3.387600 2.614531 3.387600 18 O 3.506727 3.506727 4.019504 3.745883 4.019503 19 O 3.318771 3.318770 3.882313 2.751496 3.882311 16 17 18 19 16 H 0.000000 17 S 2.614531 0.000000 18 O 3.745883 1.406355 0.000000 19 O 2.751494 1.409593 2.641264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206002 0.6693421 0.6368647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710652462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594495694605E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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= 55 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 -0.000023558 0.000006370 0.000495222 2 6 0.000261009 -0.000002605 -0.000089738 3 6 0.000639403 0.000052677 -0.000954594 4 6 0.000639403 -0.000052678 -0.000954594 5 6 0.000261010 0.000002604 -0.000089739 6 6 -0.000023557 -0.000006370 0.000495222 7 1 -0.000028755 -0.000001369 0.000090629 8 1 0.000014048 -0.000001181 0.000007400 9 1 0.000014048 0.000001181 0.000007401 10 1 -0.000028755 0.000001369 0.000090629 11 6 0.001973103 -0.000127688 -0.003216710 12 6 0.001973102 0.000127686 -0.003216708 13 1 0.000249730 0.000011402 -0.000461710 14 1 0.000126358 0.000035869 -0.000163258 15 1 0.000249730 -0.000011402 -0.000461710 16 1 0.000126358 -0.000035869 -0.000163257 17 16 -0.004462504 0.000000002 0.005736454 18 8 -0.001318292 0.000000003 0.002322953 19 8 -0.000641881 0.000000000 0.000526108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736454 RMS 0.001278050 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 = 0.004245241 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 2.896201 0.728711 0.442718 2 6 0 1.858853 1.415740 -0.073249 3 6 0 0.707582 0.743826 -0.698709 4 6 0 0.707583 -0.743827 -0.698709 5 6 0 1.858854 -1.415740 -0.073248 6 6 0 2.896201 -0.728710 0.442719 7 1 0 3.757051 1.229611 0.884084 8 1 0 1.837150 2.505928 -0.062708 9 1 0 1.837150 -2.505928 -0.062707 10 1 0 3.757051 -1.229610 0.884085 11 6 0 -0.297769 -1.480852 -1.207868 12 6 0 -0.297770 1.480851 -1.207868 13 1 0 -0.322805 -2.560748 -1.143180 14 1 0 -1.123860 -1.089366 -1.786904 15 1 0 -0.322805 2.560747 -1.143180 16 1 0 -1.123861 1.089364 -1.786904 17 16 0 -1.884791 -0.000001 0.487213 18 8 0 -1.393673 0.000001 1.804326 19 8 0 -3.111268 0.000001 -0.206083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472444 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498761 3.921743 9 H 3.440920 3.921743 3.498761 2.187561 1.090455 10 H 2.184236 3.393747 3.962189 3.469939 2.134077 11 C 4.219958 3.785317 2.493826 1.346544 2.437750 12 C 3.673092 2.437750 1.346544 2.493826 3.785317 13 H 4.868019 4.660133 3.489908 2.135522 2.686155 14 H 4.943431 4.255437 2.810506 2.158182 3.455390 15 H 4.029074 2.686155 2.135522 3.489908 4.660133 16 H 4.611094 3.455390 2.158182 2.810506 4.255437 17 S 4.836413 4.041449 2.946199 2.946199 4.041449 18 O 4.559387 4.013543 3.351676 3.351677 4.013544 19 O 6.086185 5.169532 3.921680 3.921680 5.169533 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 C 3.673092 5.307018 4.665156 2.630600 4.569568 12 C 4.219958 4.569568 2.630600 4.665156 5.307018 13 H 4.029074 5.926368 5.612845 2.415746 4.746256 14 H 4.611094 6.027862 4.966545 3.707706 5.565711 15 H 4.868019 4.746256 2.415746 5.612845 5.926368 16 H 4.943431 5.565711 3.707706 4.966545 6.027862 17 S 4.836412 5.787904 4.520502 4.520501 5.787904 18 O 4.559387 5.374824 4.494853 4.494853 5.374825 19 O 6.086185 7.062167 5.548609 5.548610 7.062167 11 12 13 14 15 11 C 0.000000 12 C 2.961702 0.000000 13 H 1.082122 4.042194 0.000000 14 H 1.082114 2.761108 1.794725 0.000000 15 H 4.042194 1.082122 5.121495 3.792017 0.000000 16 H 2.761108 1.082114 3.792017 2.178730 1.794725 17 S 2.754062 2.754062 3.414002 2.633883 3.414002 18 O 3.530898 3.530897 4.048701 3.762506 4.048700 19 O 3.333507 3.333506 3.900142 2.763241 3.900140 16 17 18 19 16 H 0.000000 17 S 2.633883 0.000000 18 O 3.762505 1.405697 0.000000 19 O 2.763240 1.408866 2.644216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079612 0.6663485 0.6356618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626407955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648801591268E-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= 55 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 -0.000048998 0.000006095 0.000504048 2 6 0.000264600 0.000002435 -0.000130499 3 6 0.000666772 0.000040797 -0.000976500 4 6 0.000666772 -0.000040798 -0.000976500 5 6 0.000264600 -0.000002435 -0.000130500 6 6 -0.000048997 -0.000006094 0.000504048 7 1 -0.000032236 -0.000001505 0.000092517 8 1 0.000015623 -0.000000676 -0.000000224 9 1 0.000015623 0.000000676 -0.000000224 10 1 -0.000032236 0.000001506 0.000092517 11 6 0.001753985 -0.000008110 -0.002899230 12 6 0.001753983 0.000008108 -0.002899229 13 1 0.000208297 0.000018918 -0.000400092 14 1 0.000121591 0.000042989 -0.000163861 15 1 0.000208297 -0.000018918 -0.000400092 16 1 0.000121591 -0.000042989 -0.000163861 17 16 -0.003876076 0.000000000 0.005124345 18 8 -0.001419003 0.000000003 0.002210748 19 8 -0.000604189 0.000000001 0.000612588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124345 RMS 0.001153859 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 = 0.003854606 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 2.895861 0.728763 0.445420 2 6 0 1.860313 1.415779 -0.074025 3 6 0 0.711226 0.743935 -0.703920 4 6 0 0.711226 -0.743935 -0.703920 5 6 0 1.860313 -1.415779 -0.074024 6 6 0 2.895861 -0.728762 0.445421 7 1 0 3.755049 1.229570 0.890080 8 1 0 1.838232 2.505940 -0.062953 9 1 0 1.838232 -2.505940 -0.062952 10 1 0 3.755049 -1.229570 0.890081 11 6 0 -0.288977 -1.480674 -1.222627 12 6 0 -0.288978 1.480673 -1.222628 13 1 0 -0.310898 -2.560980 -1.166730 14 1 0 -1.116747 -1.086022 -1.796887 15 1 0 -0.310899 2.560980 -1.166731 16 1 0 -1.116748 1.086021 -1.796887 17 16 0 -1.891980 -0.000001 0.496919 18 8 0 -1.399524 0.000001 1.812938 19 8 0 -3.113666 0.000001 -0.203519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526170 1.487870 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 C 4.219856 3.785257 2.493662 1.346198 2.437816 12 C 3.673003 2.437816 1.346198 2.493662 3.785257 13 H 4.868752 4.660770 3.490186 2.135553 2.686941 14 H 4.941903 4.253251 2.807989 2.157101 3.455413 15 H 4.029809 2.686941 2.135553 3.490186 4.660770 16 H 4.610488 3.455413 2.157101 2.807990 4.253251 17 S 4.843261 4.050940 2.961780 2.961780 4.050939 18 O 4.566347 4.023877 3.367978 3.367979 4.023878 19 O 6.088237 5.173167 3.928567 3.928567 5.173168 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673003 5.306893 4.665078 2.630786 4.569545 12 C 4.219856 4.569545 2.630786 4.665078 5.306893 13 H 4.029809 5.927114 5.613446 2.416634 4.747111 14 H 4.610488 6.026289 4.963932 3.708720 5.565501 15 H 4.868752 4.747111 2.416634 5.613446 5.927114 16 H 4.941903 5.565501 3.708720 4.963932 6.026289 17 S 4.843260 5.792699 4.528540 4.528540 5.792699 18 O 4.566348 5.378953 4.503527 4.503528 5.378953 19 O 6.088237 7.063076 5.551646 5.551647 7.063077 11 12 13 14 15 11 C 0.000000 12 C 2.961347 0.000000 13 H 1.081974 4.042100 0.000000 14 H 1.082002 2.757336 1.794991 0.000000 15 H 4.042100 1.081974 5.121960 3.787758 0.000000 16 H 2.757336 1.082002 3.787758 2.172043 1.794991 17 S 2.778282 2.778283 3.438920 2.653672 3.438920 18 O 3.555329 3.555329 4.077027 3.780244 4.077026 19 O 3.348111 3.348109 3.916874 2.775959 3.916873 16 17 18 19 16 H 0.000000 17 S 2.653672 0.000000 18 O 3.780243 1.405140 0.000000 19 O 2.775958 1.408236 2.646579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954735 0.6633148 0.6344717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542879517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698093398313E-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= 55 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 -0.000073696 0.000006321 0.000507906 2 6 0.000267748 0.000005420 -0.000169577 3 6 0.000678099 0.000031789 -0.000983625 4 6 0.000678100 -0.000031790 -0.000983626 5 6 0.000267749 -0.000005421 -0.000169578 6 6 -0.000073696 -0.000006321 0.000507905 7 1 -0.000035508 -0.000001667 0.000093350 8 1 0.000017546 -0.000000281 -0.000007869 9 1 0.000017546 0.000000281 -0.000007869 10 1 -0.000035508 0.000001667 0.000093350 11 6 0.001559431 0.000067063 -0.002601917 12 6 0.001559430 -0.000067065 -0.002601916 13 1 0.000174131 0.000022281 -0.000345214 14 1 0.000115228 0.000045593 -0.000160008 15 1 0.000174131 -0.000022281 -0.000345214 16 1 0.000115228 -0.000045593 -0.000160008 17 16 -0.003345313 -0.000000001 0.004561591 18 8 -0.001491534 0.000000003 0.002096321 19 8 -0.000569113 0.000000001 0.000675996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561591 RMS 0.001041246 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 = 0.003483567 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 2.895359 0.728810 0.448406 2 6 0 1.861920 1.415840 -0.075106 3 6 0 0.715250 0.744015 -0.709662 4 6 0 0.715250 -0.744015 -0.709661 5 6 0 1.861920 -1.415840 -0.075105 6 6 0 2.895359 -0.728810 0.448406 7 1 0 3.752681 1.229527 0.896725 8 1 0 1.839557 2.505977 -0.063745 9 1 0 1.839558 -2.505977 -0.063744 10 1 0 3.752681 -1.229526 0.896726 11 6 0 -0.280374 -1.480156 -1.237188 12 6 0 -0.280374 1.480155 -1.237188 13 1 0 -0.299898 -2.560740 -1.189096 14 1 0 -1.109289 -1.082395 -1.807468 15 1 0 -0.299899 2.560739 -1.189096 16 1 0 -1.109290 1.082394 -1.807468 17 16 0 -1.898794 -0.000001 0.506421 18 8 0 -1.406223 0.000001 1.821908 19 8 0 -3.116145 0.000001 -0.200462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437537 2.831681 2.526358 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962491 3.393730 8 H 2.129633 1.090426 2.187644 3.499104 3.921898 9 H 3.441055 3.921898 3.499104 2.187644 1.090426 10 H 2.184279 3.393730 3.962491 3.470185 2.134045 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 C 3.673013 2.438031 1.345903 2.493288 3.785056 13 H 4.869519 4.661289 3.490241 2.135620 2.687978 14 H 4.940307 4.250922 2.805334 2.156067 3.455481 15 H 4.030763 2.687978 2.135620 3.490241 4.661289 16 H 4.609902 3.455481 2.156067 2.805334 4.250922 17 S 4.849580 4.060264 2.977523 2.977523 4.060264 18 O 4.573978 4.035347 3.385713 3.385713 4.035347 19 O 6.090186 5.177011 3.936042 3.936043 5.177011 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 C 3.673013 5.306741 4.664797 2.631234 4.569676 12 C 4.219719 4.569676 2.631234 4.664797 5.306741 13 H 4.030763 5.927914 5.613850 2.417993 4.748282 14 H 4.609902 6.024649 4.961117 3.709833 5.565346 15 H 4.869519 4.748282 2.417993 5.613850 5.927914 16 H 4.940307 5.565346 3.709833 4.961117 6.024649 17 S 4.849580 5.796831 4.536550 4.536550 5.796831 18 O 4.573978 5.383493 4.513391 4.513392 5.383493 19 O 6.090186 7.063733 5.554961 5.554962 7.063733 11 12 13 14 15 11 C 0.000000 12 C 2.960311 0.000000 13 H 1.081830 4.041228 0.000000 14 H 1.081912 2.752995 1.795272 0.000000 15 H 4.041228 1.081830 5.121478 3.782845 0.000000 16 H 2.752995 1.081912 3.782846 2.164789 1.795272 17 S 2.801841 2.801841 3.462460 2.673757 3.462460 18 O 3.580010 3.580009 4.104570 3.798963 4.104568 19 O 3.362627 3.362626 3.932687 2.789537 3.932686 16 17 18 19 16 H 0.000000 17 S 2.673757 0.000000 18 O 3.798963 1.404683 0.000000 19 O 2.789536 1.407702 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831155 0.6602553 0.6332894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457743821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742879043031E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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= 55 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 -0.000096286 0.000006878 0.000505922 2 6 0.000269748 0.000006246 -0.000204525 3 6 0.000675494 0.000024940 -0.000976707 4 6 0.000675495 -0.000024940 -0.000976707 5 6 0.000269749 -0.000006246 -0.000204526 6 6 -0.000096286 -0.000006878 0.000505922 7 1 -0.000038398 -0.000001829 0.000092978 8 1 0.000019573 -0.000000040 -0.000015042 9 1 0.000019573 0.000000040 -0.000015042 10 1 -0.000038398 0.000001829 0.000092978 11 6 0.001389246 0.000106943 -0.002328784 12 6 0.001389244 -0.000106945 -0.002328783 13 1 0.000146690 0.000022699 -0.000297275 14 1 0.000107915 0.000044582 -0.000153138 15 1 0.000146689 -0.000022699 -0.000297275 16 1 0.000107915 -0.000044582 -0.000153138 17 16 -0.002875460 -0.000000001 0.004054959 18 8 -0.001536981 0.000000003 0.001981180 19 8 -0.000535522 0.000000001 0.000717005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054959 RMS 0.000940573 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 = 0.003157196 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 2.894684 0.728853 0.451659 2 6 0 1.863674 1.415917 -0.076509 3 6 0 0.719603 0.744073 -0.715891 4 6 0 0.719603 -0.744074 -0.715890 5 6 0 1.863675 -1.415917 -0.076509 6 6 0 2.894684 -0.728852 0.451659 7 1 0 3.749940 1.229482 0.903982 8 1 0 1.841157 2.506035 -0.065137 9 1 0 1.841157 -2.506034 -0.065136 10 1 0 3.749940 -1.229481 0.903983 11 6 0 -0.271943 -1.479423 -1.251497 12 6 0 -0.271944 1.479422 -1.251498 13 1 0 -0.289652 -2.560184 -1.210271 14 1 0 -1.101588 -1.078678 -1.818482 15 1 0 -0.289653 2.560183 -1.210272 16 1 0 -1.101588 1.078676 -1.818482 17 16 0 -1.905223 -0.000001 0.515700 18 8 0 -1.413740 0.000001 1.831209 19 8 0 -3.118697 0.000001 -0.196952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499224 3.922033 9 H 3.441147 3.922033 3.499224 2.187663 1.090409 10 H 2.184292 3.393744 3.962556 3.470238 2.134038 11 C 4.219568 3.784766 2.492784 1.345651 2.438339 12 C 3.673095 2.438339 1.345651 2.492784 3.784766 13 H 4.870295 4.661718 3.490147 2.135712 2.689160 14 H 4.938714 4.248559 2.802653 2.155088 3.455573 15 H 4.031847 2.689160 2.135712 3.490147 4.661718 16 H 4.609350 3.455573 2.155088 2.802653 4.248559 17 S 4.855352 4.069414 2.993355 2.993355 4.069413 18 O 4.582238 4.047920 3.404778 3.404778 4.047920 19 O 6.092017 5.181057 3.944044 3.944045 5.181058 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 C 3.673095 5.306581 4.664388 2.631839 4.569914 12 C 4.219568 4.569914 2.631839 4.664388 5.306581 13 H 4.031847 5.928739 5.614112 2.419631 4.749647 14 H 4.609350 6.023017 4.958238 3.710973 5.565239 15 H 4.870295 4.749647 2.419631 5.614112 5.928739 16 H 4.938714 5.565239 3.710973 4.958238 6.023017 17 S 4.855352 5.800282 4.544551 4.544551 5.800281 18 O 4.582238 5.388411 4.524454 4.524455 5.388411 19 O 6.092018 7.064125 5.558573 5.558574 7.064125 11 12 13 14 15 11 C 0.000000 12 C 2.958845 0.000000 13 H 1.081692 4.039856 0.000000 14 H 1.081841 2.748391 1.795556 0.000000 15 H 4.039856 1.081692 5.120368 3.777627 0.000000 16 H 2.748391 1.081841 3.777627 2.157354 1.795556 17 S 2.824762 2.824762 3.484765 2.694027 3.484766 18 O 3.604924 3.604923 4.131431 3.818538 4.131430 19 O 3.377095 3.377093 3.947766 2.803861 3.947765 16 17 18 19 16 H 0.000000 17 S 2.694027 0.000000 18 O 3.818537 1.404322 0.000000 19 O 2.803860 1.407264 2.649588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708707 0.6571833 0.6321103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369760469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783644833427E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000115618 0.000007656 0.000497554 2 6 0.000269999 0.000005275 -0.000233182 3 6 0.000661749 0.000019704 -0.000957367 4 6 0.000661750 -0.000019705 -0.000957368 5 6 0.000270000 -0.000005275 -0.000233182 6 6 -0.000115618 -0.000007656 0.000497554 7 1 -0.000040749 -0.000001979 0.000091344 8 1 0.000021456 0.000000033 -0.000021274 9 1 0.000021456 -0.000000034 -0.000021274 10 1 -0.000040749 0.000001979 0.000091344 11 6 0.001241845 0.000121382 -0.002081975 12 6 0.001241844 -0.000121383 -0.002081974 13 1 0.000125005 0.000021242 -0.000256026 14 1 0.000100221 0.000041102 -0.000144525 15 1 0.000125005 -0.000021242 -0.000256026 16 1 0.000100221 -0.000041102 -0.000144524 17 16 -0.002467951 -0.000000003 0.003607132 18 8 -0.001557470 0.000000004 0.001866593 19 8 -0.000502394 0.000000002 0.000737175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607132 RMS 0.000851496 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 = 0.002901659 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 2.893839 0.728891 0.455150 2 6 0 1.865572 1.416001 -0.078234 3 6 0 0.724230 0.744116 -0.722551 4 6 0 0.724230 -0.744117 -0.722551 5 6 0 1.865572 -1.416001 -0.078234 6 6 0 2.893839 -0.728890 0.455150 7 1 0 3.746838 1.229439 0.911787 8 1 0 1.843042 2.506105 -0.067140 9 1 0 1.843043 -2.506105 -0.067139 10 1 0 3.746838 -1.229438 0.911788 11 6 0 -0.263665 -1.478584 -1.265521 12 6 0 -0.263665 1.478583 -1.265521 13 1 0 -0.280006 -2.559450 -1.230290 14 1 0 -1.093723 -1.075035 -1.829794 15 1 0 -0.280006 2.559449 -1.230291 16 1 0 -1.093723 1.075033 -1.829794 17 16 0 -1.911277 -0.000001 0.524754 18 8 0 -1.422025 0.000001 1.840805 19 8 0 -3.121308 0.000001 -0.193043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874706 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 C 3.673225 2.438692 1.345435 2.492218 3.784432 13 H 4.871055 4.662075 3.489962 2.135819 2.690393 14 H 4.937182 4.246251 2.800044 2.154170 3.455669 15 H 4.032982 2.690393 2.135819 3.489962 4.662075 16 H 4.608843 3.455669 2.154170 2.800044 4.246251 17 S 4.860582 4.078387 3.009215 3.009215 4.078387 18 O 4.591078 4.061535 3.425042 3.425043 4.061535 19 O 6.093720 5.185288 3.952499 3.952500 5.185288 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 C 3.673225 5.306429 4.663912 2.632515 4.570217 12 C 4.219417 4.570217 2.632515 4.663912 5.306429 13 H 4.032982 5.929556 5.614276 2.421384 4.751094 14 H 4.608843 6.021452 4.955411 3.712076 5.565172 15 H 4.871055 4.751094 2.421384 5.614276 5.929556 16 H 4.937182 5.565172 3.712076 4.955411 6.021453 17 S 4.860582 5.803066 4.552562 4.552561 5.803066 18 O 4.591079 5.393675 4.536682 4.536682 5.393675 19 O 6.093720 7.064247 5.562480 5.562481 7.064248 11 12 13 14 15 11 C 0.000000 12 C 2.957167 0.000000 13 H 1.081563 4.038219 0.000000 14 H 1.081782 2.743786 1.795837 0.000000 15 H 4.038219 1.081563 5.118898 3.772401 0.000000 16 H 2.743786 1.081782 3.772401 2.150068 1.795837 17 S 2.847090 2.847090 3.505996 2.714404 3.505996 18 O 3.630051 3.630050 4.157718 3.838852 4.157717 19 O 3.391540 3.391539 3.962281 2.818822 3.962279 16 17 18 19 16 H 0.000000 17 S 2.714404 0.000000 18 O 3.838851 1.404050 0.000000 19 O 2.818821 1.406915 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587305 0.6541100 0.6309302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279093840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820838727435E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000130861 0.000008566 0.000482741 2 6 0.000268071 0.000003095 -0.000254086 3 6 0.000639797 0.000015688 -0.000927702 4 6 0.000639797 -0.000015689 -0.000927702 5 6 0.000268072 -0.000003096 -0.000254087 6 6 -0.000130861 -0.000008566 0.000482741 7 1 -0.000042434 -0.000002110 0.000088491 8 1 0.000022988 -0.000000048 -0.000026213 9 1 0.000022988 0.000000048 -0.000026213 10 1 -0.000042435 0.000002110 0.000088492 11 6 0.001114895 0.000119494 -0.001862061 12 6 0.001114894 -0.000119495 -0.001862060 13 1 0.000107963 0.000018785 -0.000220955 14 1 0.000092596 0.000036264 -0.000135183 15 1 0.000107962 -0.000018785 -0.000220955 16 1 0.000092596 -0.000036265 -0.000135183 17 16 -0.002121215 -0.000000004 0.003217496 18 8 -0.001555850 0.000000004 0.001753721 19 8 -0.000468963 0.000000002 0.000738718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217496 RMS 0.000773194 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 = 0.002746215 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 = 4.39656 # 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 2.892831 0.728925 0.458837 2 6 0 1.867600 1.416086 -0.080262 3 6 0 0.729080 0.744148 -0.729580 4 6 0 0.729080 -0.744149 -0.729580 5 6 0 1.867600 -1.416086 -0.080261 6 6 0 2.892831 -0.728924 0.458838 7 1 0 3.743401 1.229398 0.920050 8 1 0 1.845207 2.506183 -0.069725 9 1 0 1.845208 -2.506183 -0.069724 10 1 0 3.743401 -1.229397 0.920050 11 6 0 -0.255518 -1.477721 -1.279244 12 6 0 -0.255518 1.477720 -1.279244 13 1 0 -0.270822 -2.558639 -1.249219 14 1 0 -1.085752 -1.071587 -1.841305 15 1 0 -0.270823 2.558638 -1.249220 16 1 0 -1.085752 1.071586 -1.841305 17 16 0 -1.916979 -0.000001 0.533596 18 8 0 -1.431012 0.000001 1.850659 19 8 0 -3.123957 0.000001 -0.188803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874735 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090378 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090378 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 C 3.673381 2.439055 1.345248 2.491639 3.784086 13 H 4.871780 4.662376 3.489733 2.135932 2.691606 14 H 4.935749 4.244063 2.797578 2.153315 3.455755 15 H 4.034107 2.691606 2.135932 3.489733 4.662376 16 H 4.608383 3.455755 2.153315 2.797578 4.244064 17 S 4.865306 4.087195 3.025062 3.025062 4.087194 18 O 4.600447 4.076099 3.446358 3.446358 4.076100 19 O 6.095286 5.189674 3.961324 3.961324 5.189675 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012367 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673381 5.306293 4.663419 2.633196 4.570549 12 C 4.219279 4.570549 2.633196 4.663419 5.306293 13 H 4.034107 5.930341 5.614376 2.423127 4.752537 14 H 4.608383 6.019994 4.952722 3.713097 5.565133 15 H 4.871780 4.752537 2.423127 5.614376 5.930341 16 H 4.935749 5.565133 3.713097 4.952722 6.019994 17 S 4.865305 5.805228 4.560592 4.560592 5.805228 18 O 4.600447 5.399259 4.549993 4.549993 5.399259 19 O 6.095286 7.064105 5.566662 5.566663 7.064105 11 12 13 14 15 11 C 0.000000 12 C 2.955442 0.000000 13 H 1.081443 4.036500 0.000000 14 H 1.081733 2.739374 1.796107 0.000000 15 H 4.036500 1.081443 5.117278 3.767388 0.000000 16 H 2.739374 1.081733 3.767388 2.143173 1.796107 17 S 2.868885 2.868885 3.526314 2.734847 3.526314 18 O 3.655371 3.655370 4.183530 3.859806 4.183528 19 O 3.405975 3.405973 3.976367 2.834315 3.976365 16 17 18 19 16 H 0.000000 17 S 2.734847 0.000000 18 O 3.859805 1.403859 0.000000 19 O 2.834314 1.406647 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466930 0.6510437 0.6297455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187171959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854861663248E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000141538 0.000009504 0.000461950 2 6 0.000263730 0.000000318 -0.000266707 3 6 0.000612294 0.000012610 -0.000889966 4 6 0.000612294 -0.000012611 -0.000889966 5 6 0.000263730 -0.000000318 -0.000266707 6 6 -0.000141538 -0.000009504 0.000461950 7 1 -0.000043381 -0.000002219 0.000084562 8 1 0.000024028 -0.000000249 -0.000029682 9 1 0.000024028 0.000000249 -0.000029682 10 1 -0.000043381 0.000002219 0.000084562 11 6 0.001005811 0.000108651 -0.001668345 12 6 0.001005810 -0.000108652 -0.001668344 13 1 0.000094515 0.000015970 -0.000191421 14 1 0.000085371 0.000030980 -0.000125836 15 1 0.000094516 -0.000015970 -0.000191422 16 1 0.000085371 -0.000030980 -0.000125836 17 16 -0.001831408 -0.000000005 0.002882932 18 8 -0.001535418 0.000000005 0.001643691 19 8 -0.000434834 0.000000002 0.000724267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882932 RMS 0.000704563 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 = 0.002712938 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 2.891680 0.728954 0.462670 2 6 0 1.869742 1.416166 -0.082557 3 6 0 0.734105 0.744172 -0.736907 4 6 0 0.734106 -0.744172 -0.736907 5 6 0 1.869742 -1.416166 -0.082557 6 6 0 2.891681 -0.728954 0.462670 7 1 0 3.739674 1.229361 0.928663 8 1 0 1.847627 2.506264 -0.072826 9 1 0 1.847627 -2.506264 -0.072824 10 1 0 3.739674 -1.229360 0.928663 11 6 0 -0.247479 -1.476890 -1.292669 12 6 0 -0.247480 1.476890 -1.292669 13 1 0 -0.261987 -2.557825 -1.267150 14 1 0 -1.077708 -1.068408 -1.852951 15 1 0 -0.261988 2.557824 -1.267151 16 1 0 -1.077709 1.068407 -1.852951 17 16 0 -1.922371 -0.000001 0.542250 18 8 0 -1.440624 0.000001 1.860733 19 8 0 -3.126618 0.000001 -0.184311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219157 3.783750 2.491083 1.345086 2.439402 12 C 3.673547 2.439402 1.345086 2.491083 3.783750 13 H 4.872455 4.662631 3.489490 2.136047 2.692753 14 H 4.934436 4.242035 2.795294 2.152522 3.455820 15 H 4.035179 2.692753 2.136046 3.489490 4.662631 16 H 4.607969 3.455820 2.152522 2.795294 4.242035 17 S 4.869579 4.095855 3.040872 3.040872 4.095855 18 O 4.610295 4.091506 3.468570 3.468570 4.091507 19 O 6.096711 5.194178 3.970434 3.970434 5.194179 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 C 3.673547 5.306176 4.662939 2.633838 4.570884 12 C 4.219157 4.570884 2.633838 4.662939 5.306176 13 H 4.035179 5.931076 5.614435 2.424778 4.753915 14 H 4.607969 6.018662 4.950223 3.714010 5.565111 15 H 4.872455 4.753915 2.424778 5.614435 5.931076 16 H 4.934436 5.565111 3.714010 4.950223 6.018662 17 S 4.869579 5.806841 4.568650 4.568650 5.806841 18 O 4.610295 5.405143 4.564274 4.564275 5.405143 19 O 6.096711 7.063711 5.571077 5.571078 7.063711 11 12 13 14 15 11 C 0.000000 12 C 2.953780 0.000000 13 H 1.081333 4.034821 0.000000 14 H 1.081690 2.735276 1.796364 0.000000 15 H 4.034821 1.081333 5.115649 3.762728 0.000000 16 H 2.735276 1.081690 3.762728 2.136815 1.796364 17 S 2.890224 2.890224 3.545880 2.755347 3.545881 18 O 3.680862 3.680861 4.208956 3.881321 4.208955 19 O 3.420396 3.420394 3.990128 2.850244 3.990126 16 17 18 19 16 H 0.000000 17 S 2.755346 0.000000 18 O 3.881320 1.403737 0.000000 19 O 2.850242 1.406450 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347615 0.6479899 0.6285533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096174113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065094113E-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=2.52D-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= 55 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 -0.000147567 0.000010382 0.000436100 2 6 0.000256975 -0.000002555 -0.000271382 3 6 0.000581398 0.000010279 -0.000846386 4 6 0.000581399 -0.000010279 -0.000846387 5 6 0.000256976 0.000002555 -0.000271384 6 6 -0.000147568 -0.000010381 0.000436101 7 1 -0.000043567 -0.000002302 0.000079758 8 1 0.000024517 -0.000000520 -0.000031681 9 1 0.000024517 0.000000520 -0.000031681 10 1 -0.000043568 0.000002302 0.000079758 11 6 0.000912101 0.000094118 -0.001499181 12 6 0.000912100 -0.000094119 -0.001499181 13 1 0.000083790 0.000013220 -0.000166730 14 1 0.000078754 0.000025873 -0.000116938 15 1 0.000083789 -0.000013220 -0.000166729 16 1 0.000078755 -0.000025873 -0.000116939 17 16 -0.001593141 -0.000000005 0.002598590 18 8 -0.001499716 0.000000005 0.001537562 19 8 -0.000399943 0.000000002 0.000696731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598590 RMS 0.000644401 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 = 0.002804535 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 2.890411 0.728980 0.466592 2 6 0 1.871977 1.416239 -0.085076 3 6 0 0.739267 0.744190 -0.744466 4 6 0 0.739267 -0.744190 -0.744466 5 6 0 1.871978 -1.416238 -0.085076 6 6 0 2.890411 -0.728980 0.466592 7 1 0 3.735708 1.229329 0.937512 8 1 0 1.850265 2.506342 -0.076351 9 1 0 1.850265 -2.506342 -0.076350 10 1 0 3.735708 -1.229328 0.937512 11 6 0 -0.239525 -1.476123 -1.305815 12 6 0 -0.239526 1.476122 -1.305816 13 1 0 -0.253409 -2.557050 -1.284196 14 1 0 -1.069605 -1.065529 -1.864700 15 1 0 -0.253409 2.557049 -1.284197 16 1 0 -1.069605 1.065527 -1.864700 17 16 0 -1.927503 -0.000001 0.550753 18 8 0 -1.450784 0.000001 1.870994 19 8 0 -3.129265 0.000001 -0.179648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470313 2.134037 11 C 4.219053 3.783438 2.490570 1.344943 2.439720 12 C 3.673711 2.439720 1.344943 2.490570 3.783438 13 H 4.873074 4.662850 3.489254 2.136158 2.693809 14 H 4.933245 4.240181 2.793210 2.151790 3.455860 15 H 4.036174 2.693809 2.136158 3.489254 4.662850 16 H 4.607593 3.455860 2.151790 2.793210 4.240181 17 S 4.873479 4.104396 3.056644 3.056644 4.104395 18 O 4.620578 4.107638 3.491529 3.491529 4.107638 19 O 6.097995 5.198759 3.979745 3.979746 5.198760 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673711 5.306078 4.662492 2.634418 4.571204 12 C 4.219053 4.571204 2.634418 4.662492 5.306078 13 H 4.036174 5.931753 5.614469 2.426295 4.755196 14 H 4.607593 6.017457 4.947938 3.714805 5.565093 15 H 4.873074 4.755196 2.426295 5.614469 5.931753 16 H 4.933245 5.565093 3.714805 4.947938 6.017457 17 S 4.873479 5.807994 4.576739 4.576739 5.807994 18 O 4.620578 5.411316 4.579391 4.579392 5.411316 19 O 6.097995 7.063083 5.575673 5.575674 7.063084 11 12 13 14 15 11 C 0.000000 12 C 2.952245 0.000000 13 H 1.081232 4.033253 0.000000 14 H 1.081652 2.731551 1.796607 0.000000 15 H 4.033253 1.081232 5.114098 3.758487 0.000000 16 H 2.731551 1.081652 3.758487 2.131056 1.796607 17 S 2.911194 2.911194 3.564846 2.775923 3.564846 18 O 3.706509 3.706508 4.234081 3.903340 4.234080 19 O 3.434791 3.434790 4.003634 2.866523 4.003632 16 17 18 19 16 H 0.000000 17 S 2.775923 0.000000 18 O 3.903339 1.403674 0.000000 19 O 2.866521 1.406313 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229413 0.6449507 0.6273506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008398347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914753556799E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000149200 0.000011102 0.000406418 2 6 0.000248003 -0.000005181 -0.000269142 3 6 0.000548787 0.000008541 -0.000799031 4 6 0.000548786 -0.000008542 -0.000799029 5 6 0.000248002 0.000005181 -0.000269140 6 6 -0.000149198 -0.000011102 0.000406415 7 1 -0.000043031 -0.000002357 0.000074325 8 1 0.000024463 -0.000000809 -0.000032356 9 1 0.000024463 0.000000809 -0.000032356 10 1 -0.000043030 0.000002357 0.000074324 11 6 0.000831505 0.000079160 -0.001352302 12 6 0.000831504 -0.000079162 -0.001352300 13 1 0.000075112 0.000010766 -0.000146183 14 1 0.000072843 0.000021293 -0.000108737 15 1 0.000075113 -0.000010766 -0.000146185 16 1 0.000072842 -0.000021293 -0.000108734 17 16 -0.001400083 -0.000000005 0.002358604 18 8 -0.001452334 0.000000005 0.001436301 19 8 -0.000364548 0.000000002 0.000659109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358604 RMS 0.000591541 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 = 0.002996534 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 2.889053 0.729003 0.470547 2 6 0 1.874287 1.416303 -0.087770 3 6 0 0.744530 0.744204 -0.752192 4 6 0 0.744530 -0.744204 -0.752192 5 6 0 1.874287 -1.416303 -0.087769 6 6 0 2.889053 -0.729003 0.470548 7 1 0 3.731562 1.229300 0.946482 8 1 0 1.853075 2.506415 -0.080198 9 1 0 1.853075 -2.506415 -0.080196 10 1 0 3.731562 -1.229299 0.946482 11 6 0 -0.231633 -1.475433 -1.318713 12 6 0 -0.231633 1.475432 -1.318713 13 1 0 -0.245012 -2.556335 -1.300476 14 1 0 -1.061438 -1.062948 -1.876544 15 1 0 -0.245013 2.556335 -1.300476 16 1 0 -1.061439 1.062947 -1.876544 17 16 0 -1.932432 -0.000001 0.559147 18 8 0 -1.461415 0.000001 1.881414 19 8 0 -3.131867 0.000001 -0.174896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393871 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393870 3.962647 3.470328 2.134038 11 C 4.218965 3.783154 2.490106 1.344818 2.440004 12 C 3.673866 2.440004 1.344818 2.490106 3.783154 13 H 4.873637 4.663040 3.489035 2.136265 2.694765 14 H 4.932170 4.238500 2.791323 2.151113 3.455873 15 H 4.037082 2.694765 2.136265 3.489035 4.663040 16 H 4.607248 3.455873 2.151113 2.791323 4.238500 17 S 4.877090 4.112849 3.072389 3.072389 4.112848 18 O 4.631259 4.124379 3.515098 3.515098 4.124380 19 O 6.099141 5.203372 3.989181 3.989181 5.203373 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089326 2.458598 4.305618 2.492751 0.000000 11 C 3.673866 5.305996 4.662085 2.634930 4.571499 12 C 4.218965 4.571499 2.634930 4.662085 5.305996 13 H 4.037082 5.932368 5.614489 2.427662 4.756363 14 H 4.607248 6.016371 4.945867 3.715488 5.565070 15 H 4.873637 4.756363 2.427662 5.614489 5.932368 16 H 4.932170 5.565070 3.715488 4.945867 6.016371 17 S 4.877090 5.808789 4.584860 4.584860 5.808789 18 O 4.631259 5.417775 4.595201 4.595202 5.417775 19 O 6.099141 7.062246 5.580388 5.580389 7.062247 11 12 13 14 15 11 C 0.000000 12 C 2.950865 0.000000 13 H 1.081139 4.031831 0.000000 14 H 1.081617 2.728209 1.796834 0.000000 15 H 4.031831 1.081139 5.112670 3.754679 0.000000 16 H 2.728209 1.081617 3.754679 2.125895 1.796834 17 S 2.931889 2.931890 3.583354 2.796619 3.583355 18 O 3.732302 3.732301 4.258980 3.925823 4.258979 19 O 3.449142 3.449141 4.016929 2.883079 4.016927 16 17 18 19 16 H 0.000000 17 S 2.796619 0.000000 18 O 3.925822 1.403654 0.000000 19 O 2.883078 1.406223 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112378 0.6419259 0.6261350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925769697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941190791048E-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=2.53D-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= 55 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 -0.000146945 0.000011595 0.000374253 2 6 0.000237182 -0.000007368 -0.000261401 3 6 0.000515702 0.000007279 -0.000749756 4 6 0.000515704 -0.000007280 -0.000749760 5 6 0.000237185 0.000007367 -0.000261406 6 6 -0.000146948 -0.000011594 0.000374257 7 1 -0.000041853 -0.000002381 0.000068514 8 1 0.000023927 -0.000001074 -0.000031944 9 1 0.000023927 0.000001074 -0.000031944 10 1 -0.000041854 0.000002381 0.000068515 11 6 0.000762049 0.000065492 -0.001225129 12 6 0.000762048 -0.000065493 -0.001225130 13 1 0.000067995 0.000008696 -0.000129120 14 1 0.000067650 0.000017379 -0.000101319 15 1 0.000067993 -0.000008697 -0.000129117 16 1 0.000067652 -0.000017380 -0.000101322 17 16 -0.001245495 -0.000000005 0.002156687 18 8 -0.001396786 0.000000005 0.001340724 19 8 -0.000329131 0.000000002 0.000614398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156687 RMS 0.000544946 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 = 0.003247742 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 2.887635 0.729023 0.474483 2 6 0 1.876650 1.416358 -0.090589 3 6 0 0.749867 0.744215 -0.760029 4 6 0 0.749867 -0.744215 -0.760028 5 6 0 1.876650 -1.416358 -0.090588 6 6 0 2.887635 -0.729022 0.474484 7 1 0 3.727296 1.229274 0.955465 8 1 0 1.856010 2.506481 -0.084262 9 1 0 1.856011 -2.506481 -0.084260 10 1 0 3.727296 -1.229273 0.955466 11 6 0 -0.223778 -1.474822 -1.331397 12 6 0 -0.223779 1.474821 -1.331397 13 1 0 -0.236740 -2.555691 -1.316106 14 1 0 -1.053195 -1.060649 -1.888491 15 1 0 -0.236740 2.555690 -1.316107 16 1 0 -1.053196 1.060647 -1.888491 17 16 0 -1.937215 -0.000001 0.567477 18 8 0 -1.472447 0.000001 1.891967 19 8 0 -3.134399 0.000001 -0.170131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782900 2.489693 1.344706 2.440251 12 C 3.674006 2.440251 1.344706 2.489693 3.782900 13 H 4.874143 4.663205 3.488838 2.136366 2.695624 14 H 4.931198 4.236981 2.789622 2.150486 3.455861 15 H 4.037902 2.695624 2.136366 3.488838 4.663205 16 H 4.606926 3.455861 2.150486 2.789622 4.236981 17 S 4.880503 4.121248 3.088128 3.088128 4.121248 18 O 4.642311 4.141623 3.539154 3.539154 4.141624 19 O 6.100155 5.207975 3.998669 3.998669 5.207975 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674006 5.305927 4.661722 2.635373 4.571764 12 C 4.218890 4.571764 2.635373 4.661722 5.305927 13 H 4.037902 5.932923 5.614502 2.428882 4.757415 14 H 4.606926 6.015391 4.944000 3.716068 5.565035 15 H 4.874143 4.757415 2.428882 5.614502 5.932923 16 H 4.931198 5.565035 3.716068 4.944000 6.015391 17 S 4.880503 5.809332 4.593014 4.593013 5.809332 18 O 4.642311 5.424525 4.611567 4.611568 5.424525 19 O 6.100156 7.061227 5.585159 5.585160 7.061228 11 12 13 14 15 11 C 0.000000 12 C 2.949644 0.000000 13 H 1.081054 4.030562 0.000000 14 H 1.081585 2.725233 1.797046 0.000000 15 H 4.030562 1.081054 5.111380 3.751283 0.000000 16 H 2.725233 1.081585 3.751283 2.121296 1.797046 17 S 2.952403 2.952403 3.601535 2.817489 3.601535 18 O 3.758238 3.758237 4.283721 3.948748 4.283720 19 O 3.463431 3.463429 4.030043 2.899853 4.030041 16 17 18 19 16 H 0.000000 17 S 2.817489 0.000000 18 O 3.948748 1.403668 0.000000 19 O 2.899852 1.406169 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996558 0.6389138 0.6249036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849622824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965607479742E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-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= 55 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 -0.000141513 0.000011830 0.000340975 2 6 0.000225026 -0.000009046 -0.000249759 3 6 0.000483069 0.000006395 -0.000700189 4 6 0.000483066 -0.000006396 -0.000700183 5 6 0.000225022 0.000009046 -0.000249751 6 6 -0.000141508 -0.000011830 0.000340965 7 1 -0.000040152 -0.000002373 0.000062568 8 1 0.000023003 -0.000001285 -0.000030714 9 1 0.000023003 0.000001285 -0.000030714 10 1 -0.000040150 0.000002373 0.000062565 11 6 0.000702035 0.000053792 -0.001115047 12 6 0.000702032 -0.000053793 -0.001115043 13 1 0.000062074 0.000007013 -0.000114921 14 1 0.000063139 0.000014131 -0.000094690 15 1 0.000062077 -0.000007013 -0.000114925 16 1 0.000063136 -0.000014131 -0.000094685 17 16 -0.001122707 0.000000000 0.001986642 18 8 -0.001336367 0.000000002 0.001251446 19 8 -0.000294287 0.000000000 0.000565457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986642 RMS 0.000503751 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 = 0.003516552 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 2.886190 0.729040 0.478352 2 6 0 1.879047 1.416406 -0.093489 3 6 0 0.755254 0.744223 -0.767925 4 6 0 0.755254 -0.744223 -0.767925 5 6 0 1.879048 -1.416405 -0.093488 6 6 0 2.886190 -0.729040 0.478353 7 1 0 3.722967 1.229252 0.964365 8 1 0 1.859025 2.506540 -0.088446 9 1 0 1.859025 -2.506540 -0.088445 10 1 0 3.722967 -1.229251 0.964366 11 6 0 -0.215942 -1.474288 -1.343901 12 6 0 -0.215942 1.474287 -1.343901 13 1 0 -0.228545 -2.555115 -1.331196 14 1 0 -1.044858 -1.058604 -1.900556 15 1 0 -0.228545 2.555114 -1.331197 16 1 0 -1.044858 1.058602 -1.900556 17 16 0 -1.941909 -0.000001 0.575784 18 8 0 -1.483819 0.000001 1.902637 19 8 0 -3.136834 0.000001 -0.165421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.922999 9 H 3.441701 3.922999 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 C 4.218824 3.782673 2.489329 1.344606 2.440464 12 C 3.674129 2.440464 1.344606 2.489329 3.782673 13 H 4.874599 4.663351 3.488662 2.136461 2.696391 14 H 4.930315 4.235609 2.788089 2.149905 3.455827 15 H 4.038637 2.696391 2.136461 3.488662 4.663351 16 H 4.606621 3.455827 2.149905 2.788089 4.235609 17 S 4.883803 4.129629 3.103886 3.103886 4.129629 18 O 4.653714 4.159277 3.563595 3.563596 4.159278 19 O 6.101046 5.212528 4.008145 4.008146 5.212528 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 C 3.674129 5.305866 4.661399 2.635754 4.571995 12 C 4.218824 4.571995 2.635754 4.661399 5.305866 13 H 4.038637 5.933421 5.614510 2.429967 4.758357 14 H 4.606621 6.014500 4.942320 3.716558 5.564984 15 H 4.874599 4.758357 2.429967 5.614510 5.933421 16 H 4.930316 5.564985 3.716558 4.942320 6.014500 17 S 4.883803 5.809723 4.601200 4.601200 5.809722 18 O 4.653715 5.431577 4.628364 4.628364 5.431577 19 O 6.101046 7.060053 5.589926 5.589927 7.060053 11 12 13 14 15 11 C 0.000000 12 C 2.948574 0.000000 13 H 1.080976 4.029441 0.000000 14 H 1.081555 2.722591 1.797243 0.000000 15 H 4.029441 1.080976 5.110229 3.748265 0.000000 16 H 2.722591 1.081555 3.748265 2.117206 1.797243 17 S 2.972823 2.972823 3.619503 2.838591 3.619503 18 O 3.784316 3.784314 4.308365 3.972104 4.308363 19 O 3.477636 3.477635 4.042994 2.916797 4.042992 16 17 18 19 16 H 0.000000 17 S 2.838591 0.000000 18 O 3.972102 1.403704 0.000000 19 O 2.916795 1.406140 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881990 0.6359113 0.6236536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780751414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988208746213E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 55 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 -0.000133625 0.000011786 0.000307741 2 6 0.000212022 -0.000010225 -0.000235636 3 6 0.000451586 0.000005788 -0.000651676 4 6 0.000451593 -0.000005788 -0.000651691 5 6 0.000212030 0.000010224 -0.000235652 6 6 -0.000133634 -0.000011785 0.000307758 7 1 -0.000038059 -0.000002335 0.000056694 8 1 0.000021812 -0.000001427 -0.000028946 9 1 0.000021811 0.000001427 -0.000028945 10 1 -0.000038062 0.000002335 0.000056700 11 6 0.000649988 0.000044142 -0.001019560 12 6 0.000649990 -0.000044142 -0.001019566 13 1 0.000057107 0.000005670 -0.000103077 14 1 0.000059234 0.000011477 -0.000088777 15 1 0.000057102 -0.000005670 -0.000103069 16 1 0.000059240 -0.000011477 -0.000088786 17 16 -0.001025441 -0.000000013 0.001842720 18 8 -0.001274014 0.000000010 0.001168894 19 8 -0.000260679 0.000000004 0.000514874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842720 RMS 0.000467248 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 = 0.003770435 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 2.884744 0.729056 0.482113 2 6 0 1.881464 1.416445 -0.096431 3 6 0 0.760674 0.744229 -0.775840 4 6 0 0.760674 -0.744229 -0.775840 5 6 0 1.881465 -1.416445 -0.096430 6 6 0 2.884744 -0.729055 0.482114 7 1 0 3.718629 1.229232 0.973100 8 1 0 1.862078 2.506589 -0.092668 9 1 0 1.862079 -2.506589 -0.092667 10 1 0 3.718629 -1.229231 0.973101 11 6 0 -0.208104 -1.473822 -1.356256 12 6 0 -0.208105 1.473821 -1.356256 13 1 0 -0.220391 -2.554604 -1.345838 14 1 0 -1.036408 -1.056785 -1.912755 15 1 0 -0.220392 2.554603 -1.345838 16 1 0 -1.036409 1.056784 -1.912756 17 16 0 -1.946561 -0.000001 0.584104 18 8 0 -1.495481 0.000001 1.913408 19 8 0 -3.139154 0.000001 -0.160823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 C 3.674234 2.440646 1.344515 2.489008 3.782472 13 H 4.875007 4.663480 3.488508 2.136550 2.697076 14 H 4.929509 4.234369 2.786706 2.149366 3.455774 15 H 4.039294 2.697076 2.136550 3.488508 4.663480 16 H 4.606326 3.455774 2.149366 2.786706 4.234369 17 S 4.887068 4.138022 3.119687 3.119687 4.138021 18 O 4.665458 4.177263 3.588337 3.588338 4.177264 19 O 6.101822 5.216998 4.017559 4.017559 5.216998 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674234 5.305811 4.661114 2.636081 4.572195 12 C 4.218766 4.572195 2.636081 4.661114 5.305811 13 H 4.039294 5.933866 5.614516 2.430930 4.759198 14 H 4.606326 6.013686 4.940807 3.716972 5.564915 15 H 4.875007 4.759198 2.430930 5.614516 5.933866 16 H 4.929509 5.564915 3.716972 4.940807 6.013686 17 S 4.887068 5.810052 4.609419 4.609418 5.810052 18 O 4.665459 5.438946 4.645485 4.645486 5.438946 19 O 6.101823 7.058751 5.594636 5.594637 7.058752 11 12 13 14 15 11 C 0.000000 12 C 2.947643 0.000000 13 H 1.080903 4.028458 0.000000 14 H 1.081526 2.720247 1.797427 0.000000 15 H 4.028458 1.080903 5.109208 3.745585 0.000000 16 H 2.720247 1.081526 3.745585 2.113569 1.797427 17 S 2.993222 2.993222 3.637353 2.859978 3.637353 18 O 3.810537 3.810536 4.332961 3.995882 4.332959 19 O 3.491742 3.491741 4.055792 2.933871 4.055789 16 17 18 19 16 H 0.000000 17 S 2.859979 0.000000 18 O 3.995881 1.403753 0.000000 19 O 2.933870 1.406127 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768717 0.6329155 0.6223822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719593664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918013049E-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= 55 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 -0.000124098 0.000011515 0.000275614 2 6 0.000198779 -0.000010957 -0.000220377 3 6 0.000421756 0.000005405 -0.000605340 4 6 0.000421751 -0.000005406 -0.000605328 5 6 0.000198776 0.000010958 -0.000220367 6 6 -0.000124091 -0.000011516 0.000275599 7 1 -0.000035718 -0.000002272 0.000051073 8 1 0.000020446 -0.000001502 -0.000026869 9 1 0.000020447 0.000001502 -0.000026870 10 1 -0.000035716 0.000002272 0.000051068 11 6 0.000604700 0.000036352 -0.000936490 12 6 0.000604696 -0.000036354 -0.000936482 13 1 0.000052880 0.000004609 -0.000093108 14 1 0.000055872 0.000009325 -0.000083516 15 1 0.000052884 -0.000004608 -0.000093113 16 1 0.000055867 -0.000009324 -0.000083509 17 16 -0.000948160 -0.000000007 0.001719922 18 8 -0.001212244 0.000000004 0.001093183 19 8 -0.000228827 0.000000005 0.000464913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719922 RMS 0.000434876 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 = 0.003991890 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 = 6.10661 # 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 2.883325 0.729070 0.485734 2 6 0 1.883888 1.416477 -0.099386 3 6 0 0.766112 0.744233 -0.783740 4 6 0 0.766112 -0.744234 -0.783740 5 6 0 1.883889 -1.416477 -0.099385 6 6 0 2.883325 -0.729069 0.485735 7 1 0 3.714327 1.229214 0.981607 8 1 0 1.865136 2.506630 -0.096861 9 1 0 1.865136 -2.506630 -0.096860 10 1 0 3.714327 -1.229213 0.981608 11 6 0 -0.200253 -1.473418 -1.368486 12 6 0 -0.200253 1.473417 -1.368487 13 1 0 -0.212251 -2.554153 -1.360104 14 1 0 -1.027831 -1.055167 -1.925102 15 1 0 -0.212251 2.554152 -1.360105 16 1 0 -1.027832 1.055165 -1.925102 17 16 0 -1.951211 -0.000001 0.592465 18 8 0 -1.507397 0.000001 1.924269 19 8 0 -3.141341 0.000001 -0.156381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184336 3.393925 3.962690 3.470393 2.134038 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 C 3.674322 2.440800 1.344433 2.488727 3.782295 13 H 4.875373 4.663595 3.488372 2.136633 2.697688 14 H 4.928769 4.233246 2.785458 2.148865 3.455705 15 H 4.039881 2.697688 2.136633 3.488372 4.663595 16 H 4.606041 3.455705 2.148865 2.785458 4.233246 17 S 4.890365 4.146451 3.135549 3.135549 4.146450 18 O 4.677538 4.195521 3.613314 3.613315 4.195522 19 O 6.102495 5.221358 4.026866 4.026867 5.221359 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 C 3.674322 5.305760 4.660863 2.636360 4.572364 12 C 4.218712 4.572364 2.636360 4.660863 5.305760 13 H 4.039881 5.934264 5.614521 2.431785 4.759947 14 H 4.606041 6.012937 4.939445 3.717321 5.564828 15 H 4.875373 4.759947 2.431785 5.614521 5.934264 16 H 4.928769 5.564828 3.717321 4.939445 6.012937 17 S 4.890364 5.810397 4.617669 4.617668 5.810397 18 O 4.677538 5.446648 4.662846 4.662847 5.446649 19 O 6.102496 7.057348 5.599245 5.599246 7.057349 11 12 13 14 15 11 C 0.000000 12 C 2.946834 0.000000 13 H 1.080835 4.027597 0.000000 14 H 1.081499 2.718168 1.797597 0.000000 15 H 4.027597 1.080835 5.108306 3.743204 0.000000 16 H 2.718168 1.081499 3.743204 2.110332 1.797597 17 S 3.013659 3.013659 3.655161 2.881692 3.655162 18 O 3.836903 3.836902 4.357547 4.020077 4.357545 19 O 3.505733 3.505731 4.068442 2.951046 4.068440 16 17 18 19 16 H 0.000000 17 S 2.881691 0.000000 18 O 4.020076 1.403807 0.000000 19 O 2.951045 1.406123 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656786 0.6299235 0.6210868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666485083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869157440E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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= 55 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 -0.000113645 0.000011068 0.000245353 2 6 0.000185792 -0.000011329 -0.000205048 3 6 0.000393908 0.000005192 -0.000561848 4 6 0.000393918 -0.000005192 -0.000561868 5 6 0.000185801 0.000011327 -0.000205065 6 6 -0.000113654 -0.000011068 0.000245370 7 1 -0.000033238 -0.000002188 0.000045798 8 1 0.000019013 -0.000001517 -0.000024684 9 1 0.000019012 0.000001517 -0.000024684 10 1 -0.000033240 0.000002188 0.000045804 11 6 0.000565133 0.000030146 -0.000863950 12 6 0.000565136 -0.000030145 -0.000863956 13 1 0.000049259 0.000003771 -0.000084670 14 1 0.000052946 0.000007582 -0.000078775 15 1 0.000049253 -0.000003771 -0.000084663 16 1 0.000052952 -0.000007583 -0.000078784 17 16 -0.000886078 0.000000006 0.001614002 18 8 -0.001153017 0.000000004 0.001024317 19 8 -0.000199248 -0.000000008 0.000417353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614002 RMS 0.000406168 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 = 0.004165386 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 2.881952 0.729082 0.489192 2 6 0 1.886311 1.416503 -0.102330 3 6 0 0.771557 0.744236 -0.791600 4 6 0 0.771557 -0.744236 -0.791600 5 6 0 1.886311 -1.416503 -0.102330 6 6 0 2.881952 -0.729081 0.489192 7 1 0 3.710099 1.229198 0.989836 8 1 0 1.868172 2.506664 -0.100977 9 1 0 1.868173 -2.506663 -0.100976 10 1 0 3.710099 -1.229197 0.989837 11 6 0 -0.192377 -1.473068 -1.380609 12 6 0 -0.192378 1.473067 -1.380609 13 1 0 -0.204106 -2.553756 -1.374053 14 1 0 -1.019117 -1.053726 -1.937600 15 1 0 -0.204107 2.553755 -1.374053 16 1 0 -1.019117 1.053724 -1.937601 17 16 0 -1.955888 -0.000001 0.600885 18 8 0 -1.519538 0.000001 1.935211 19 8 0 -3.143386 0.000001 -0.152125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 C 3.674394 2.440931 1.344358 2.488481 3.782137 13 H 4.875700 4.663698 3.488254 2.136710 2.698234 14 H 4.928088 4.232228 2.784330 2.148398 3.455624 15 H 4.040405 2.698234 2.136710 3.488254 4.663698 16 H 4.605763 3.455624 2.148398 2.784330 4.232228 17 S 4.893744 4.154935 3.151486 3.151486 4.154935 18 O 4.689951 4.214008 3.638475 3.638476 4.214009 19 O 6.103076 5.225592 4.036037 4.036038 5.225593 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 C 3.674394 5.305711 4.660642 2.636597 4.572506 12 C 4.218663 4.572506 2.636597 4.660642 5.305711 13 H 4.040405 5.934619 5.614526 2.432546 4.760612 14 H 4.605763 6.012246 4.938217 3.717615 5.564725 15 H 4.875700 4.760612 2.432546 5.614526 5.934619 16 H 4.928088 5.564725 3.717615 4.938217 6.012246 17 S 4.893744 5.810820 4.625950 4.625950 5.810819 18 O 4.689951 5.454701 4.680385 4.680386 5.454701 19 O 6.103077 7.055867 5.603721 5.603723 7.055868 11 12 13 14 15 11 C 0.000000 12 C 2.946135 0.000000 13 H 1.080771 4.026845 0.000000 14 H 1.081474 2.716324 1.797754 0.000000 15 H 4.026845 1.080771 5.107511 3.741088 0.000000 16 H 2.716324 1.081474 3.741089 2.107450 1.797754 17 S 3.034175 3.034175 3.672981 2.903754 3.672981 18 O 3.863412 3.863411 4.382153 4.044679 4.382151 19 O 3.519596 3.519595 4.080950 2.968296 4.080947 16 17 18 19 16 H 0.000000 17 S 2.903754 0.000000 18 O 4.044678 1.403861 0.000000 19 O 2.968295 1.406121 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546259 0.6269330 0.6197651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621833204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689954199E-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=6.32D-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= 55 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 -0.000102850 0.000010479 0.000217451 2 6 0.000173396 -0.000011412 -0.000190297 3 6 0.000368346 0.000005076 -0.000521864 4 6 0.000368338 -0.000005078 -0.000521846 5 6 0.000173392 0.000011413 -0.000190285 6 6 -0.000102840 -0.000010480 0.000217432 7 1 -0.000030757 -0.000002091 0.000040994 8 1 0.000017593 -0.000001488 -0.000022538 9 1 0.000017594 0.000001488 -0.000022538 10 1 -0.000030754 0.000002091 0.000040988 11 6 0.000530410 0.000025217 -0.000800358 12 6 0.000530405 -0.000025219 -0.000800347 13 1 0.000046120 0.000003107 -0.000077460 14 1 0.000050419 0.000006170 -0.000074519 15 1 0.000046125 -0.000003106 -0.000077467 16 1 0.000050412 -0.000006169 -0.000074510 17 16 -0.000835449 -0.000000010 0.001521689 18 8 -0.001097680 0.000000005 0.000962031 19 8 -0.000172221 0.000000007 0.000373444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521689 RMS 0.000380728 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 = 0.004295120 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 2.880642 0.729092 0.492470 2 6 0 1.888726 1.416524 -0.105251 3 6 0 0.777002 0.744237 -0.799402 4 6 0 0.777002 -0.744237 -0.799402 5 6 0 1.888727 -1.416524 -0.105250 6 6 0 2.880642 -0.729092 0.492470 7 1 0 3.705974 1.229183 0.997757 8 1 0 1.871170 2.506689 -0.104986 9 1 0 1.871171 -2.506689 -0.104985 10 1 0 3.705975 -1.229182 0.997758 11 6 0 -0.184472 -1.472766 -1.392635 12 6 0 -0.184473 1.472765 -1.392635 13 1 0 -0.195945 -2.553406 -1.387723 14 1 0 -1.010260 -1.052442 -1.950252 15 1 0 -0.195946 2.553405 -1.387723 16 1 0 -1.010261 1.052440 -1.950252 17 16 0 -1.960613 -0.000001 0.609376 18 8 0 -1.531886 0.000001 1.946224 19 8 0 -3.145285 0.000001 -0.148072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 C 3.674452 2.441040 1.344289 2.488265 3.781998 13 H 4.875993 4.663790 3.488151 2.136783 2.698721 14 H 4.927461 4.231305 2.783310 2.147965 3.455533 15 H 4.040871 2.698721 2.136783 3.488151 4.663790 16 H 4.605493 3.455533 2.147965 2.783310 4.231305 17 S 4.897243 4.163490 3.167504 3.167504 4.163490 18 O 4.702699 4.232691 3.663784 3.663785 4.232692 19 O 6.103577 5.229688 4.045052 4.045053 5.229689 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 C 3.674452 5.305665 4.660448 2.636799 4.572624 12 C 4.218617 4.572624 2.636799 4.660448 5.305665 13 H 4.040871 5.934936 5.614530 2.433222 4.761204 14 H 4.605493 6.011608 4.937111 3.717861 5.564608 15 H 4.875993 4.761204 2.433221 5.614530 5.934936 16 H 4.927461 5.564608 3.717861 4.937111 6.011608 17 S 4.897243 5.811364 4.634261 4.634260 5.811363 18 O 4.702700 5.463118 4.698057 4.698058 5.463119 19 O 6.103578 7.054329 5.608044 5.608046 7.054330 11 12 13 14 15 11 C 0.000000 12 C 2.945532 0.000000 13 H 1.080712 4.026191 0.000000 14 H 1.081450 2.714688 1.797900 0.000000 15 H 4.026191 1.080712 5.106812 3.739208 0.000000 16 H 2.714688 1.081450 3.739208 2.104882 1.797900 17 S 3.054793 3.054793 3.690845 2.926174 3.690846 18 O 3.890058 3.890057 4.406794 4.069675 4.406792 19 O 3.533325 3.533324 4.093315 2.985601 4.093313 16 17 18 19 16 H 0.000000 17 S 2.926174 0.000000 18 O 4.069674 1.403913 0.000000 19 O 2.985600 1.406120 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437207 0.6239426 0.6184149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586204582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394781202E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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= 55 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 -0.000092236 0.000009827 0.000192222 2 6 0.000161953 -0.000011295 -0.000176703 3 6 0.000345090 0.000005052 -0.000485484 4 6 0.000345099 -0.000005051 -0.000485503 5 6 0.000161962 0.000011293 -0.000176720 6 6 -0.000092242 -0.000009826 0.000192234 7 1 -0.000028340 -0.000001985 0.000036655 8 1 0.000016241 -0.000001432 -0.000020516 9 1 0.000016241 0.000001432 -0.000020517 10 1 -0.000028342 0.000001985 0.000036661 11 6 0.000499846 0.000021332 -0.000744432 12 6 0.000499849 -0.000021331 -0.000744439 13 1 0.000043385 0.000002580 -0.000071267 14 1 0.000048189 0.000005025 -0.000070617 15 1 0.000043377 -0.000002581 -0.000071258 16 1 0.000048196 -0.000005026 -0.000070629 17 16 -0.000793252 0.000000011 0.001440340 18 8 -0.001047084 0.000000005 0.000905990 19 8 -0.000147933 -0.000000014 0.000333982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440340 RMS 0.000358203 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 = 0.004380683 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 = 6.83952 # 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 2.879407 0.729102 0.495561 2 6 0 1.891132 1.416539 -0.108139 3 6 0 0.782441 0.744237 -0.807134 4 6 0 0.782441 -0.744237 -0.807134 5 6 0 1.891133 -1.416539 -0.108138 6 6 0 2.879407 -0.729101 0.495562 7 1 0 3.701972 1.229169 1.005353 8 1 0 1.874120 2.506708 -0.108869 9 1 0 1.874121 -2.506708 -0.108869 10 1 0 3.701972 -1.229168 1.005354 11 6 0 -0.176537 -1.472507 -1.404570 12 6 0 -0.176537 1.472506 -1.404570 13 1 0 -0.187762 -2.553099 -1.401145 14 1 0 -1.001263 -1.051298 -1.963046 15 1 0 -0.187764 2.553098 -1.401145 16 1 0 -1.001264 1.051296 -1.963046 17 16 0 -1.965398 -0.000001 0.617939 18 8 0 -1.544431 0.000001 1.957300 19 8 0 -3.147035 0.000001 -0.144226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 C 3.674499 2.441132 1.344226 2.488075 3.781875 13 H 4.876255 4.663872 3.488061 2.136850 2.699155 14 H 4.926882 4.230467 2.782387 2.147561 3.455436 15 H 4.041286 2.699155 2.136850 3.488061 4.663872 16 H 4.605232 3.455436 2.147561 2.782387 4.230467 17 S 4.900887 4.172122 3.183605 3.183605 4.172122 18 O 4.715783 4.251554 3.689216 3.689217 4.251555 19 O 6.104009 5.233643 4.053902 4.053903 5.233644 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 C 3.674499 5.305620 4.660277 2.636970 4.572721 12 C 4.218574 4.572721 2.636970 4.660277 5.305620 13 H 4.041286 5.935218 5.614533 2.433822 4.761729 14 H 4.605232 6.011018 4.936112 3.718067 5.564482 15 H 4.876255 4.761729 2.433822 5.614533 5.935218 16 H 4.926882 5.564482 3.718067 4.936112 6.011018 17 S 4.900887 5.812059 4.642600 4.642600 5.812058 18 O 4.715783 5.471910 4.715838 4.715840 5.471910 19 O 6.104009 7.052750 5.612204 5.612205 7.052751 11 12 13 14 15 11 C 0.000000 12 C 2.945012 0.000000 13 H 1.080657 4.025622 0.000000 14 H 1.081428 2.713236 1.798034 0.000000 15 H 4.025622 1.080657 5.106198 3.737537 0.000000 16 H 2.713236 1.081428 3.737537 2.102594 1.798034 17 S 3.075523 3.075523 3.708774 2.948943 3.708773 18 O 3.916833 3.916832 4.431481 4.095043 4.431479 19 O 3.546915 3.546914 4.105540 3.002944 4.105538 16 17 18 19 16 H 0.000000 17 S 2.948943 0.000000 18 O 4.095042 1.403959 0.000000 19 O 3.002943 1.406116 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329708 0.6209513 0.6170346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560369420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996750971E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 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 -0.000082151 0.000009142 0.000169756 2 6 0.000151578 -0.000011034 -0.000164454 3 6 0.000324231 0.000005055 -0.000452889 4 6 0.000324217 -0.000005057 -0.000452860 5 6 0.000151569 0.000011035 -0.000164433 6 6 -0.000082139 -0.000009143 0.000169732 7 1 -0.000026069 -0.000001879 0.000032827 8 1 0.000015001 -0.000001358 -0.000018696 9 1 0.000015002 0.000001358 -0.000018696 10 1 -0.000026065 0.000001879 0.000032819 11 6 0.000472826 0.000018265 -0.000695126 12 6 0.000472817 -0.000018267 -0.000695109 13 1 0.000040969 0.000002157 -0.000065886 14 1 0.000046246 0.000004094 -0.000067073 15 1 0.000040980 -0.000002157 -0.000065900 16 1 0.000046234 -0.000004093 -0.000067055 17 16 -0.000757366 -0.000000021 0.001368142 18 8 -0.001001517 0.000000006 0.000855651 19 8 -0.000126365 0.000000017 0.000299248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368142 RMS 0.000338271 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 = 0.004437560 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 = 7.08382 # 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 2.878254 0.729110 0.498465 2 6 0 1.893530 1.416550 -0.110992 3 6 0 0.787873 0.744235 -0.814790 4 6 0 0.787873 -0.744236 -0.814790 5 6 0 1.893530 -1.416550 -0.110991 6 6 0 2.878254 -0.729109 0.498465 7 1 0 3.698103 1.229156 1.012623 8 1 0 1.877018 2.506721 -0.112625 9 1 0 1.877019 -2.506721 -0.112623 10 1 0 3.698104 -1.229155 1.012623 11 6 0 -0.168571 -1.472283 -1.416414 12 6 0 -0.168571 1.472282 -1.416414 13 1 0 -0.179558 -2.552830 -1.414336 14 1 0 -0.992130 -1.050278 -1.975970 15 1 0 -0.179559 2.552829 -1.414337 16 1 0 -0.992131 1.050276 -1.975969 17 16 0 -1.970247 -0.000001 0.626574 18 8 0 -1.557164 0.000002 1.968431 19 8 0 -3.148642 0.000001 -0.140583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470450 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470450 2.134036 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 C 3.674535 2.441208 1.344169 2.487909 3.781765 13 H 4.876489 4.663945 3.487982 2.136912 2.699543 14 H 4.926349 4.229707 2.781551 2.147187 3.455335 15 H 4.041655 2.699543 2.136912 3.487982 4.663945 16 H 4.604981 3.455335 2.147187 2.781551 4.229707 17 S 4.904689 4.180836 3.199788 3.199788 4.180836 18 O 4.729200 4.270585 3.714755 3.714756 4.270586 19 O 6.104380 5.237460 4.062585 4.062585 5.237461 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 C 3.674535 5.305578 4.660126 2.637114 4.572801 12 C 4.218534 4.572801 2.637114 4.660126 5.305578 13 H 4.041655 5.935470 5.614536 2.434356 4.762196 14 H 4.604981 6.010474 4.935211 3.718239 5.564349 15 H 4.876489 4.762196 2.434356 5.614536 5.935470 16 H 4.926349 5.564349 3.718239 4.935211 6.010474 17 S 4.904689 5.812921 4.650970 4.650969 5.812921 18 O 4.729200 5.481079 4.733714 4.733715 5.481079 19 O 6.104381 7.051144 5.616199 5.616201 7.051145 11 12 13 14 15 11 C 0.000000 12 C 2.944565 0.000000 13 H 1.080604 4.025127 0.000000 14 H 1.081407 2.711948 1.798157 0.000000 15 H 4.025127 1.080604 5.105659 3.736051 0.000000 16 H 2.711948 1.081407 3.736051 2.100554 1.798157 17 S 3.096361 3.096361 3.726770 2.972041 3.726771 18 O 3.943728 3.943727 4.456216 4.120758 4.456214 19 O 3.560364 3.560362 4.117627 3.020310 4.117625 16 17 18 19 16 H 0.000000 17 S 2.972040 0.000000 18 O 4.120756 1.404001 0.000000 19 O 3.020308 1.406110 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223839 0.6179589 0.6156231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545243286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507692121E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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= 54 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 -0.000072808 0.000008472 0.000149956 2 6 0.000142322 -0.000010703 -0.000153620 3 6 0.000305633 0.000005096 -0.000423834 4 6 0.000305642 -0.000005096 -0.000423853 5 6 0.000142322 0.000010701 -0.000153629 6 6 -0.000072815 -0.000008471 0.000149972 7 1 -0.000023971 -0.000001771 0.000029455 8 1 0.000013895 -0.000001279 -0.000017091 9 1 0.000013894 0.000001279 -0.000017091 10 1 -0.000023973 0.000001770 0.000029460 11 6 0.000448843 0.000015853 -0.000651516 12 6 0.000448845 -0.000015852 -0.000651522 13 1 0.000038845 0.000001817 -0.000061222 14 1 0.000044509 0.000003336 -0.000063781 15 1 0.000038838 -0.000001818 -0.000061213 16 1 0.000044516 -0.000003337 -0.000063792 17 16 -0.000726207 -0.000000009 0.001303636 18 8 -0.000960914 0.000000006 0.000810489 19 8 -0.000107416 0.000000004 0.000269196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303636 RMS 0.000320630 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 = 0.004476408 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 2.877186 0.729117 0.501184 2 6 0 1.895919 1.416557 -0.113810 3 6 0 0.793297 0.744232 -0.822369 4 6 0 0.793298 -0.744233 -0.822369 5 6 0 1.895920 -1.416557 -0.113810 6 6 0 2.877186 -0.729117 0.501184 7 1 0 3.694373 1.229144 1.019571 8 1 0 1.879866 2.506729 -0.116256 9 1 0 1.879867 -2.506729 -0.116254 10 1 0 3.694373 -1.229143 1.019572 11 6 0 -0.160577 -1.472091 -1.428169 12 6 0 -0.160577 1.472090 -1.428169 13 1 0 -0.171334 -2.552593 -1.427313 14 1 0 -0.982871 -1.049368 -1.989005 15 1 0 -0.171335 2.552592 -1.427314 16 1 0 -0.982871 1.049367 -1.989005 17 16 0 -1.975161 -0.000001 0.635274 18 8 0 -1.570082 0.000002 1.979608 19 8 0 -3.150111 0.000001 -0.137133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 C 3.674564 2.441271 1.344116 2.487762 3.781667 13 H 4.876699 4.664009 3.487912 2.136969 2.699890 14 H 4.925859 4.229016 2.780794 2.146840 3.455231 15 H 4.041985 2.699890 2.136969 3.487912 4.664009 16 H 4.604741 3.455231 2.146840 2.780794 4.229016 17 S 4.908652 4.189633 3.216048 3.216048 4.189633 18 O 4.742946 4.289778 3.740389 3.740390 4.289779 19 O 6.104701 5.241145 4.071106 4.071106 5.241146 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 C 3.674564 5.305539 4.659993 2.637235 4.572866 12 C 4.218498 4.572866 2.637235 4.659993 5.305539 13 H 4.041985 5.935694 5.614538 2.434831 4.762610 14 H 4.604741 6.009971 4.934398 3.718381 5.564213 15 H 4.876699 4.762610 2.434831 5.614538 5.935694 16 H 4.925859 5.564213 3.718381 4.934398 6.009971 17 S 4.908652 5.813957 4.659370 4.659369 5.813957 18 O 4.742947 5.490624 4.751681 4.751682 5.490624 19 O 6.104701 7.049519 5.620035 5.620037 7.049520 11 12 13 14 15 11 C 0.000000 12 C 2.944181 0.000000 13 H 1.080556 4.024698 0.000000 14 H 1.081387 2.710803 1.798270 0.000000 15 H 4.024698 1.080556 5.105185 3.734729 0.000000 16 H 2.710803 1.081387 3.734729 2.098735 1.798270 17 S 3.117301 3.117301 3.744835 2.995438 3.744835 18 O 3.970731 3.970729 4.480998 4.146791 4.480996 19 O 3.573674 3.573672 4.129579 3.037686 4.129576 16 17 18 19 16 H 0.000000 17 S 2.995438 0.000000 18 O 4.146790 1.404037 0.000000 19 O 3.037685 1.406101 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119670 0.6149656 0.6141797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541850375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938133224E-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=2.54D-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= 54 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 -0.000064399 0.000007864 0.000132729 2 6 0.000134248 -0.000010324 -0.000144259 3 6 0.000289142 0.000005132 -0.000398127 4 6 0.000289131 -0.000005133 -0.000398106 5 6 0.000134242 0.000010325 -0.000144243 6 6 -0.000064393 -0.000007865 0.000132716 7 1 -0.000022083 -0.000001673 0.000026529 8 1 0.000012917 -0.000001201 -0.000015696 9 1 0.000012917 0.000001202 -0.000015695 10 1 -0.000022080 0.000001673 0.000026523 11 6 0.000427523 0.000013961 -0.000612915 12 6 0.000427517 -0.000013963 -0.000612903 13 1 0.000036932 0.000001544 -0.000057110 14 1 0.000042967 0.000002720 -0.000060756 15 1 0.000036939 -0.000001543 -0.000057118 16 1 0.000042958 -0.000002719 -0.000060743 17 16 -0.000698643 -0.000000001 0.001245707 18 8 -0.000924952 -0.000000002 0.000769930 19 8 -0.000090884 0.000000005 0.000243539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245707 RMS 0.000304998 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 = 0.004509144 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 2.876203 0.729124 0.503728 2 6 0 1.898305 1.416561 -0.116599 3 6 0 0.798715 0.744228 -0.829871 4 6 0 0.798715 -0.744229 -0.829871 5 6 0 1.898305 -1.416561 -0.116598 6 6 0 2.876203 -0.729123 0.503728 7 1 0 3.690779 1.229133 1.026214 8 1 0 1.882669 2.506733 -0.119773 9 1 0 1.882669 -2.506733 -0.119772 10 1 0 3.690779 -1.229132 1.026214 11 6 0 -0.152559 -1.471926 -1.439833 12 6 0 -0.152559 1.471925 -1.439833 13 1 0 -0.163094 -2.552385 -1.440085 14 1 0 -0.973495 -1.048556 -2.002132 15 1 0 -0.163095 2.552384 -1.440086 16 1 0 -0.973496 1.048554 -2.002131 17 16 0 -1.980137 -0.000001 0.644033 18 8 0 -1.583182 0.000001 1.990821 19 8 0 -3.151450 0.000001 -0.133858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 C 3.674586 2.441322 1.344068 2.487632 3.781580 13 H 4.876888 4.664066 3.487850 2.137023 2.700199 14 H 4.925409 4.228388 2.780107 2.146518 3.455126 15 H 4.042279 2.700199 2.137023 3.487850 4.664066 16 H 4.604514 3.455126 2.146518 2.780107 4.228388 17 S 4.912774 4.198514 3.232381 3.232381 4.198513 18 O 4.757014 4.309131 3.766113 3.766114 4.309132 19 O 6.104976 5.244708 4.079474 4.079474 5.244708 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674586 5.305502 4.659875 2.637336 4.572919 12 C 4.218465 4.572919 2.637335 4.659875 5.305502 13 H 4.042279 5.935895 5.614539 2.435253 4.762979 14 H 4.604514 6.009509 4.933662 3.718499 5.564076 15 H 4.876887 4.762979 2.435253 5.614539 5.935895 16 H 4.925409 5.564076 3.718499 4.933662 6.009509 17 S 4.912773 5.815163 4.667803 4.667802 5.815163 18 O 4.757014 5.500536 4.769741 4.769742 5.500536 19 O 6.104977 7.047881 5.623722 5.623723 7.047882 11 12 13 14 15 11 C 0.000000 12 C 2.943851 0.000000 13 H 1.080510 4.024323 0.000000 14 H 1.081369 2.709786 1.798374 0.000000 15 H 4.024323 1.080510 5.104768 3.733551 0.000000 16 H 2.709786 1.081369 3.733551 2.097110 1.798374 17 S 3.138328 3.138328 3.762958 3.019103 3.762959 18 O 3.997830 3.997828 4.505823 4.173112 4.505821 19 O 3.586849 3.586847 4.141397 3.055062 4.141395 16 17 18 19 16 H 0.000000 17 S 3.019102 0.000000 18 O 4.173110 1.404070 0.000000 19 O 3.055059 1.406090 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017261 0.6127041 0.6119720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551280254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297315703E-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= 54 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 -0.000056892 0.000007291 0.000117744 2 6 0.000127166 -0.000009941 -0.000136128 3 6 0.000274576 0.000005167 -0.000375412 4 6 0.000274595 -0.000005166 -0.000375447 5 6 0.000127175 0.000009940 -0.000136150 6 6 -0.000056903 -0.000007290 0.000117765 7 1 -0.000020395 -0.000001579 0.000023989 8 1 0.000012074 -0.000001131 -0.000014504 9 1 0.000012075 0.000001131 -0.000014507 10 1 -0.000020399 0.000001579 0.000023997 11 6 0.000408417 0.000012469 -0.000578554 12 6 0.000408425 -0.000012468 -0.000578570 13 1 0.000035240 0.000001322 -0.000053526 14 1 0.000041560 0.000002220 -0.000057925 15 1 0.000035229 -0.000001323 -0.000053513 16 1 0.000041572 -0.000002222 -0.000057944 17 16 -0.000673926 -0.000000019 0.001193495 18 8 -0.000893085 0.000000016 0.000733406 19 8 -0.000076506 0.000000004 0.000221783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193495 RMS 0.000291105 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 = 0.004542241 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 2.875302 0.729129 0.506106 2 6 0 1.900688 1.416562 -0.119363 3 6 0 0.804127 0.744223 -0.837300 4 6 0 0.804127 -0.744224 -0.837300 5 6 0 1.900689 -1.416562 -0.119363 6 6 0 2.875303 -0.729128 0.506106 7 1 0 3.687316 1.229123 1.032569 8 1 0 1.885431 2.506734 -0.123190 9 1 0 1.885432 -2.506734 -0.123190 10 1 0 3.687316 -1.229122 1.032570 11 6 0 -0.144520 -1.471784 -1.451404 12 6 0 -0.144521 1.471782 -1.451405 13 1 0 -0.154843 -2.552201 -1.452663 14 1 0 -0.964016 -1.047828 -2.015329 15 1 0 -0.154845 2.552199 -1.452663 16 1 0 -0.964016 1.047827 -2.015329 17 16 0 -1.985169 -0.000001 0.652843 18 8 0 -1.596459 0.000002 2.002065 19 8 0 -3.152665 0.000001 -0.130743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499700 3.923328 9 H 3.441898 3.923328 3.499699 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 C 3.674604 2.441365 1.344024 2.487517 3.781501 13 H 4.877057 4.664116 3.487794 2.137072 2.700477 14 H 4.924995 4.227817 2.779483 2.146219 3.455023 15 H 4.042543 2.700477 2.137072 3.487794 4.664116 16 H 4.604299 3.455023 2.146219 2.779483 4.227817 17 S 4.917047 4.207475 3.248780 3.248780 4.207474 18 O 4.771391 4.328642 3.791922 3.791923 4.328643 19 O 6.105211 5.248158 4.087701 4.087702 5.248159 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 C 3.674604 5.305468 4.659770 2.637420 4.572962 12 C 4.218435 4.572962 2.637420 4.659770 5.305468 13 H 4.042543 5.936074 5.614538 2.435629 4.763308 14 H 4.604299 6.009083 4.932996 3.718595 5.563941 15 H 4.877057 4.763308 2.435629 5.614538 5.936074 16 H 4.924995 5.563941 3.718595 4.932996 6.009083 17 S 4.917046 5.816531 4.676270 4.676269 5.816530 18 O 4.771392 5.510802 4.787899 4.787901 5.510803 19 O 6.105211 7.046232 5.627271 5.627273 7.046232 11 12 13 14 15 11 C 0.000000 12 C 2.943566 0.000000 13 H 1.080467 4.023996 0.000000 14 H 1.081352 2.708878 1.798469 0.000000 15 H 4.023996 1.080467 5.104400 3.732499 0.000000 16 H 2.708878 1.081352 3.732499 2.095655 1.798469 17 S 3.159428 3.159429 3.781133 3.042998 3.781134 18 O 4.025013 4.025011 4.530688 4.199688 4.530685 19 O 3.599894 3.599892 4.153088 3.072425 4.153085 16 17 18 19 16 H 0.000000 17 S 3.042998 0.000000 18 O 4.199687 1.404100 0.000000 19 O 3.072424 1.406077 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916655 0.6111965 0.6089789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574619515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593229801E-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= 54 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 -0.000050338 0.000006803 0.000104811 2 6 0.000121053 -0.000009568 -0.000129162 3 6 0.000261702 0.000005188 -0.000355391 4 6 0.000261681 -0.000005190 -0.000355355 5 6 0.000121047 0.000009569 -0.000129140 6 6 -0.000050326 -0.000006805 0.000104786 7 1 -0.000018909 -0.000001497 0.000021802 8 1 0.000011348 -0.000001067 -0.000013499 9 1 0.000011347 0.000001067 -0.000013496 10 1 -0.000018907 0.000001497 0.000021796 11 6 0.000391270 0.000011294 -0.000547930 12 6 0.000391258 -0.000011297 -0.000547908 13 1 0.000033690 0.000001145 -0.000050331 14 1 0.000040296 0.000001818 -0.000055328 15 1 0.000033702 -0.000001144 -0.000050345 16 1 0.000040282 -0.000001816 -0.000055306 17 16 -0.000651451 0.000000003 0.001146209 18 8 -0.000864768 -0.000000006 0.000700341 19 8 -0.000063976 0.000000004 0.000203444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146209 RMS 0.000278700 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 = 0.004590055 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 = 8.06103 # 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 2.874479 0.729134 0.508329 2 6 0 1.903074 1.416561 -0.122109 3 6 0 0.809536 0.744217 -0.844662 4 6 0 0.809537 -0.744218 -0.844662 5 6 0 1.903074 -1.416561 -0.122108 6 6 0 2.874479 -0.729133 0.508330 7 1 0 3.683975 1.229113 1.038659 8 1 0 1.888163 2.506731 -0.126523 9 1 0 1.888163 -2.506731 -0.126522 10 1 0 3.683975 -1.229112 1.038659 11 6 0 -0.136466 -1.471660 -1.462884 12 6 0 -0.136467 1.471659 -1.462883 13 1 0 -0.146587 -2.552037 -1.465054 14 1 0 -0.954444 -1.047175 -2.028578 15 1 0 -0.146588 2.552036 -1.465055 16 1 0 -0.954446 1.047173 -2.028576 17 16 0 -1.990253 -0.000001 0.661696 18 8 0 -1.609911 0.000002 2.013329 19 8 0 -3.153766 0.000001 -0.127769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 C 3.674618 2.441400 1.343983 2.487414 3.781430 13 H 4.877209 4.664159 3.487743 2.137117 2.700726 14 H 4.924614 4.227295 2.778915 2.145942 3.454921 15 H 4.042779 2.700726 2.137117 3.487743 4.664159 16 H 4.604097 3.454921 2.145942 2.778915 4.227295 17 S 4.921461 4.216514 3.265241 3.265240 4.216513 18 O 4.786065 4.348310 3.817814 3.817814 4.348311 19 O 6.105407 5.251505 4.095798 4.095799 5.251506 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 C 3.674618 5.305436 4.659675 2.637491 4.572998 12 C 4.218407 4.572998 2.637490 4.659675 5.305436 13 H 4.042779 5.936235 5.614536 2.435966 4.763603 14 H 4.604096 6.008690 4.932390 3.718674 5.563810 15 H 4.877209 4.763603 2.435966 5.614536 5.936235 16 H 4.924614 5.563810 3.718674 4.932390 6.008690 17 S 4.921461 5.818048 4.684774 4.684773 5.818048 18 O 4.786065 5.521407 4.806161 4.806162 5.521407 19 O 6.105408 7.044571 5.630697 5.630698 7.044571 11 12 13 14 15 11 C 0.000000 12 C 2.943319 0.000000 13 H 1.080427 4.023709 0.000000 14 H 1.081336 2.708066 1.798556 0.000000 15 H 4.023709 1.080427 5.104073 3.731556 0.000000 16 H 2.708066 1.081336 3.731556 2.094348 1.798556 17 S 3.180589 3.180589 3.799350 3.067091 3.799350 18 O 4.052269 4.052267 4.555587 4.226491 4.555585 19 O 3.612813 3.612811 4.164656 3.089769 4.164653 16 17 18 19 16 H 0.000000 17 S 3.067089 0.000000 18 O 4.226489 1.404127 0.000000 19 O 3.089765 1.406065 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817886 0.6096574 0.6059873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612928450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832676981E-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=6.37D-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= 54 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 -0.000044623 0.000006365 0.000093584 2 6 0.000115713 -0.000009216 -0.000123136 3 6 0.000250251 0.000005188 -0.000337563 4 6 0.000250271 -0.000005188 -0.000337597 5 6 0.000115719 0.000009215 -0.000123160 6 6 -0.000044636 -0.000006363 0.000093610 7 1 -0.000017602 -0.000001420 0.000019893 8 1 0.000010724 -0.000001013 -0.000012640 9 1 0.000010724 0.000001013 -0.000012643 10 1 -0.000017605 0.000001420 0.000019900 11 6 0.000375704 0.000010370 -0.000520406 12 6 0.000375711 -0.000010368 -0.000520421 13 1 0.000032309 0.000001000 -0.000047519 14 1 0.000039102 0.000001485 -0.000052862 15 1 0.000032297 -0.000001001 -0.000047504 16 1 0.000039116 -0.000001488 -0.000052884 17 16 -0.000630752 -0.000000030 0.001103151 18 8 -0.000839408 0.000000024 0.000670211 19 8 -0.000053015 0.000000007 0.000187985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103151 RMS 0.000267550 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 = 0.004653610 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 2.873727 0.729138 0.510411 2 6 0 1.905463 1.416558 -0.124841 3 6 0 0.814945 0.744210 -0.851961 4 6 0 0.814945 -0.744210 -0.851961 5 6 0 1.905464 -1.416558 -0.124841 6 6 0 2.873727 -0.729137 0.510412 7 1 0 3.680745 1.229105 1.044505 8 1 0 1.890868 2.506726 -0.129785 9 1 0 1.890869 -2.506726 -0.129785 10 1 0 3.680746 -1.229104 1.044506 11 6 0 -0.128399 -1.471552 -1.474270 12 6 0 -0.128399 1.471550 -1.474270 13 1 0 -0.138329 -2.551891 -1.477269 14 1 0 -0.944794 -1.046585 -2.041857 15 1 0 -0.138331 2.551890 -1.477269 16 1 0 -0.944795 1.046584 -2.041858 17 16 0 -1.995382 -0.000001 0.670586 18 8 0 -1.623534 0.000002 2.024609 19 8 0 -3.154759 0.000001 -0.124918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 C 4.218383 3.781366 2.487320 1.343946 2.441430 12 C 3.674629 2.441430 1.343946 2.487320 3.781366 13 H 4.877346 4.664197 3.487696 2.137159 2.700950 14 H 4.924264 4.226818 2.778395 2.145685 3.454823 15 H 4.042993 2.700951 2.137160 3.487696 4.664197 16 H 4.603907 3.454823 2.145685 2.778395 4.226818 17 S 4.926005 4.225629 3.281758 3.281758 4.225628 18 O 4.801020 4.368133 3.843784 3.843786 4.368135 19 O 6.105566 5.254758 4.103777 4.103778 5.254759 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674629 5.305407 4.659589 2.637550 4.573028 12 C 4.218383 4.573028 2.637550 4.659589 5.305407 13 H 4.042993 5.936380 5.614532 2.436267 4.763869 14 H 4.603907 6.008328 4.931838 3.718739 5.563683 15 H 4.877347 4.763869 2.436268 5.614532 5.936380 16 H 4.924264 5.563683 3.718739 4.931838 6.008328 17 S 4.926005 5.819703 4.693317 4.693316 5.819702 18 O 4.801021 5.532330 4.824531 4.824534 5.532331 19 O 6.105566 7.042895 5.634008 5.634010 7.042895 11 12 13 14 15 11 C 0.000000 12 C 2.943102 0.000000 13 H 1.080389 4.023455 0.000000 14 H 1.081320 2.707335 1.798636 0.000000 15 H 4.023455 1.080389 5.103781 3.730706 0.000000 16 H 2.707335 1.081320 3.730706 2.093169 1.798636 17 S 3.201796 3.201796 3.817600 3.091346 3.817600 18 O 4.079590 4.079587 4.580518 4.253490 4.580514 19 O 3.625614 3.625612 4.176106 3.107080 4.176102 16 17 18 19 16 H 0.000000 17 S 3.091347 0.000000 18 O 4.253489 1.404154 0.000000 19 O 3.107078 1.406052 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720971 0.6080876 0.6029984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667221120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021355504E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000039715 0.000006004 0.000083878 2 6 0.000111055 -0.000008891 -0.000117943 3 6 0.000240037 0.000005179 -0.000321713 4 6 0.000240017 -0.000005180 -0.000321681 5 6 0.000111052 0.000008891 -0.000117920 6 6 -0.000039705 -0.000006006 0.000083855 7 1 -0.000016463 -0.000001356 0.000018242 8 1 0.000010187 -0.000000965 -0.000011919 9 1 0.000010186 0.000000965 -0.000011916 10 1 -0.000016460 0.000001357 0.000018235 11 6 0.000361501 0.000009632 -0.000495555 12 6 0.000361489 -0.000009635 -0.000495534 13 1 0.000031018 0.000000885 -0.000044976 14 1 0.000038011 0.000001224 -0.000050595 15 1 0.000031029 -0.000000885 -0.000044988 16 1 0.000037997 -0.000001222 -0.000050573 17 16 -0.000611447 -0.000000003 0.001063683 18 8 -0.000816451 -0.000000004 0.000642520 19 8 -0.000043337 0.000000009 0.000174899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063683 RMS 0.000257441 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 = 0.004738480 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 = 8.54964 # 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 2.873041 0.729141 0.512363 2 6 0 1.907859 1.416553 -0.127566 3 6 0 0.820354 0.744202 -0.859203 4 6 0 0.820354 -0.744202 -0.859203 5 6 0 1.907860 -1.416553 -0.127565 6 6 0 2.873041 -0.729141 0.512363 7 1 0 3.677617 1.229096 1.050128 8 1 0 1.893556 2.506720 -0.132993 9 1 0 1.893556 -2.506720 -0.132991 10 1 0 3.677617 -1.229095 1.050129 11 6 0 -0.120323 -1.471456 -1.485564 12 6 0 -0.120324 1.471455 -1.485564 13 1 0 -0.130074 -2.551759 -1.489316 14 1 0 -0.935075 -1.046050 -2.055153 15 1 0 -0.130076 2.551758 -1.489316 16 1 0 -0.935077 1.046049 -2.055152 17 16 0 -2.000550 -0.000001 0.679508 18 8 0 -1.637324 0.000002 2.035896 19 8 0 -3.155649 0.000002 -0.122176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 C 3.674639 2.441454 1.343912 2.487235 3.781306 13 H 4.877472 4.664229 3.487652 2.137199 2.701154 14 H 4.923941 4.226379 2.777918 2.145447 3.454728 15 H 4.043187 2.701154 2.137199 3.487652 4.664229 16 H 4.603729 3.454728 2.145447 2.777918 4.226379 17 S 4.930667 4.234815 3.298328 3.298328 4.234814 18 O 4.816242 4.388110 3.869834 3.869834 4.388110 19 O 6.105685 5.257924 4.111647 4.111648 5.257925 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458191 4.305690 2.492984 0.000000 11 C 3.674639 5.305381 4.659510 2.637600 4.573054 12 C 4.218361 4.573054 2.637600 4.659510 5.305381 13 H 4.043187 5.936511 5.614526 2.436540 4.764109 14 H 4.603729 6.007994 4.931332 3.718793 5.563561 15 H 4.877472 4.764109 2.436540 5.614526 5.936511 16 H 4.923941 5.563561 3.718793 4.931332 6.007994 17 S 4.930667 5.821479 4.701901 4.701899 5.821479 18 O 4.816243 5.543555 4.843018 4.843019 5.543556 19 O 6.105686 7.041200 5.637218 5.637219 7.041201 11 12 13 14 15 11 C 0.000000 12 C 2.942910 0.000000 13 H 1.080354 4.023227 0.000000 14 H 1.081306 2.706674 1.798710 0.000000 15 H 4.023227 1.080354 5.103518 3.729936 0.000000 16 H 2.706674 1.081306 3.729936 2.092099 1.798710 17 S 3.223038 3.223038 3.835876 3.115739 3.835877 18 O 4.106965 4.106963 4.605476 4.280662 4.605473 19 O 3.638299 3.638297 4.187441 3.124352 4.187437 16 17 18 19 16 H 0.000000 17 S 3.115737 0.000000 18 O 4.280659 1.404180 0.000000 19 O 3.124348 1.406041 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625919 0.6064879 0.6000133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738480284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163941255E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 54 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 -0.000035461 0.000005680 0.000075369 2 6 0.000106914 -0.000008598 -0.000113364 3 6 0.000230783 0.000005150 -0.000307365 4 6 0.000230806 -0.000005151 -0.000307401 5 6 0.000106918 0.000008597 -0.000113387 6 6 -0.000035472 -0.000005679 0.000075392 7 1 -0.000015462 -0.000001297 0.000016781 8 1 0.000009718 -0.000000925 -0.000011298 9 1 0.000009719 0.000000924 -0.000011302 10 1 -0.000015465 0.000001296 0.000016787 11 6 0.000348348 0.000009050 -0.000472847 12 6 0.000348356 -0.000009047 -0.000472864 13 1 0.000029843 0.000000792 -0.000042700 14 1 0.000036948 0.000001006 -0.000048420 15 1 0.000029832 -0.000000792 -0.000042686 16 1 0.000036961 -0.000001009 -0.000048441 17 16 -0.000593200 -0.000000033 0.001027181 18 8 -0.000795396 0.000000023 0.000616830 19 8 -0.000034691 0.000000010 0.000163736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027181 RMS 0.000248177 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 = 0.004843369 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 = 8.79394 # 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 2.872414 0.729144 0.514194 2 6 0 1.910264 1.416546 -0.130288 3 6 0 0.825765 0.744193 -0.866394 4 6 0 0.825766 -0.744194 -0.866394 5 6 0 1.910265 -1.416546 -0.130288 6 6 0 2.872414 -0.729144 0.514194 7 1 0 3.674579 1.229088 1.055549 8 1 0 1.896231 2.506712 -0.136155 9 1 0 1.896232 -2.506711 -0.136155 10 1 0 3.674579 -1.229087 1.055550 11 6 0 -0.112241 -1.471370 -1.496767 12 6 0 -0.112242 1.471369 -1.496767 13 1 0 -0.121826 -2.551639 -1.501204 14 1 0 -0.925300 -1.045562 -2.068447 15 1 0 -0.121828 2.551638 -1.501204 16 1 0 -0.925301 1.045561 -2.068447 17 16 0 -2.005751 -0.000002 0.688456 18 8 0 -1.651276 0.000003 2.047186 19 8 0 -3.156440 0.000002 -0.119528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 C 3.674648 2.441476 1.343880 2.487156 3.781250 13 H 4.877586 4.664257 3.487610 2.137235 2.701340 14 H 4.923642 4.225975 2.777479 2.145224 3.454637 15 H 4.043364 2.701340 2.137235 3.487610 4.664257 16 H 4.603563 3.454637 2.145224 2.777479 4.225975 17 S 4.935435 4.244069 3.314947 3.314946 4.244069 18 O 4.831717 4.408237 3.895959 3.895961 4.408239 19 O 6.105762 5.261008 4.119416 4.119417 5.261009 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 C 3.674648 5.305356 4.659437 2.637644 4.573077 12 C 4.218340 4.573077 2.637644 4.659437 5.305356 13 H 4.043364 5.936630 5.614519 2.436788 4.764328 14 H 4.603563 6.007685 4.930866 3.718838 5.563446 15 H 4.877586 4.764328 2.436788 5.614519 5.936630 16 H 4.923642 5.563446 3.718838 4.930866 6.007685 17 S 4.935435 5.823364 4.710526 4.710525 5.823363 18 O 4.831717 5.555063 4.861622 4.861626 5.555064 19 O 6.105763 7.039480 5.640332 5.640335 7.039481 11 12 13 14 15 11 C 0.000000 12 C 2.942738 0.000000 13 H 1.080321 4.023022 0.000000 14 H 1.081293 2.706071 1.798778 0.000000 15 H 4.023022 1.080321 5.103277 3.729234 0.000000 16 H 2.706071 1.081293 3.729234 2.091123 1.798778 17 S 3.244304 3.244304 3.854172 3.140237 3.854172 18 O 4.134389 4.134386 4.630460 4.307979 4.630456 19 O 3.650872 3.650870 4.198664 3.141572 4.198660 16 17 18 19 16 H 0.000000 17 S 3.140237 0.000000 18 O 4.307977 1.404208 0.000000 19 O 3.141570 1.406031 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532731 0.6048594 0.5970333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827617509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264206056E-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=6.40D-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= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-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 -0.000031829 0.000005419 0.000067920 2 6 0.000103219 -0.000008328 -0.000109338 3 6 0.000222332 0.000005124 -0.000294344 4 6 0.000222311 -0.000005125 -0.000294311 5 6 0.000103217 0.000008328 -0.000109318 6 6 -0.000031819 -0.000005421 0.000067897 7 1 -0.000014585 -0.000001246 0.000015497 8 1 0.000009314 -0.000000889 -0.000010771 9 1 0.000009312 0.000000889 -0.000010767 10 1 -0.000014583 0.000001246 0.000015492 11 6 0.000336078 0.000008581 -0.000451956 12 6 0.000336064 -0.000008584 -0.000451932 13 1 0.000028726 0.000000719 -0.000040607 14 1 0.000035944 0.000000833 -0.000046393 15 1 0.000028737 -0.000000718 -0.000040620 16 1 0.000035932 -0.000000830 -0.000046373 17 16 -0.000575715 -0.000000004 0.000993093 18 8 -0.000775807 -0.000000003 0.000592728 19 8 -0.000026849 0.000000009 0.000154104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993093 RMS 0.000239586 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 = 0.004971791 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 2.871841 0.729147 0.515914 2 6 0 1.912679 1.416539 -0.133012 3 6 0 0.831181 0.744184 -0.873537 4 6 0 0.831181 -0.744184 -0.873536 5 6 0 1.912679 -1.416539 -0.133011 6 6 0 2.871841 -0.729146 0.515915 7 1 0 3.671622 1.229081 1.060784 8 1 0 1.898899 2.506702 -0.139288 9 1 0 1.898899 -2.506702 -0.139286 10 1 0 3.671622 -1.229080 1.060785 11 6 0 -0.104157 -1.471291 -1.507881 12 6 0 -0.104159 1.471290 -1.507880 13 1 0 -0.113588 -2.551529 -1.512940 14 1 0 -0.915478 -1.045113 -2.081727 15 1 0 -0.113589 2.551528 -1.512940 16 1 0 -0.915480 1.045112 -2.081725 17 16 0 -2.010980 -0.000002 0.697428 18 8 0 -1.665389 0.000002 2.058474 19 8 0 -3.157133 0.000002 -0.116964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393867 3.962761 3.470566 2.134050 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 C 3.674656 2.441494 1.343851 2.487082 3.781198 13 H 4.877691 4.664281 3.487570 2.137269 2.701511 14 H 4.923365 4.225600 2.777071 2.145017 3.454551 15 H 4.043528 2.701511 2.137269 3.487570 4.664281 16 H 4.603408 3.454551 2.145017 2.777071 4.225600 17 S 4.940298 4.253389 3.331609 3.331608 4.253388 18 O 4.847432 4.428517 3.922162 3.922163 4.428518 19 O 6.105794 5.264013 4.127088 4.127089 5.264014 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 C 3.674656 5.305333 4.659369 2.637682 4.573097 12 C 4.218322 4.573097 2.637682 4.659369 5.305333 13 H 4.043528 5.936740 5.614510 2.437015 4.764530 14 H 4.603408 6.007397 4.930434 3.718876 5.563336 15 H 4.877691 4.764530 2.437015 5.614510 5.936739 16 H 4.923365 5.563336 3.718876 4.930434 6.007397 17 S 4.940297 5.825344 4.719196 4.719194 5.825343 18 O 4.847432 5.566839 4.880353 4.880355 5.566840 19 O 6.105795 7.037729 5.643360 5.643362 7.037729 11 12 13 14 15 11 C 0.000000 12 C 2.942582 0.000000 13 H 1.080290 4.022833 0.000000 14 H 1.081281 2.705518 1.798842 0.000000 15 H 4.022833 1.080290 5.103056 3.728588 0.000000 16 H 2.705518 1.081281 3.728588 2.090225 1.798842 17 S 3.265586 3.265586 3.872482 3.164820 3.872483 18 O 4.161855 4.161852 4.655470 4.335423 4.655466 19 O 3.663334 3.663331 4.209778 3.158731 4.209774 16 17 18 19 16 H 0.000000 17 S 3.164818 0.000000 18 O 4.335420 1.404237 0.000000 19 O 3.158727 1.406024 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441403 0.6032032 0.5940596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935498661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325118974E-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=6.41D-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= 54 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=7.71D-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 -0.000028658 0.000005180 0.000061265 2 6 0.000099838 -0.000008082 -0.000105681 3 6 0.000214451 0.000005070 -0.000282259 4 6 0.000214472 -0.000005071 -0.000282293 5 6 0.000099841 0.000008082 -0.000105701 6 6 -0.000028667 -0.000005179 0.000061285 7 1 -0.000013805 -0.000001203 0.000014339 8 1 0.000008948 -0.000000859 -0.000010302 9 1 0.000008950 0.000000859 -0.000010306 10 1 -0.000013807 0.000001202 0.000014343 11 6 0.000324411 0.000008196 -0.000432426 12 6 0.000324420 -0.000008193 -0.000432444 13 1 0.000027692 0.000000659 -0.000038702 14 1 0.000034939 0.000000688 -0.000044422 15 1 0.000027680 -0.000000659 -0.000038689 16 1 0.000034950 -0.000000691 -0.000044441 17 16 -0.000558772 -0.000000037 0.000960922 18 8 -0.000757283 0.000000024 0.000569858 19 8 -0.000019599 0.000000013 0.000145653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960922 RMS 0.000231514 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 = 0.005120606 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 = 9.28255 # 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 2.871316 0.729149 0.517532 2 6 0 1.915105 1.416531 -0.135742 3 6 0 0.836600 0.744173 -0.880636 4 6 0 0.836600 -0.744174 -0.880636 5 6 0 1.915106 -1.416531 -0.135742 6 6 0 2.871316 -0.729148 0.517533 7 1 0 3.668737 1.229074 1.065849 8 1 0 1.901564 2.506692 -0.142396 9 1 0 1.901565 -2.506692 -0.142396 10 1 0 3.668737 -1.229073 1.065849 11 6 0 -0.096075 -1.471219 -1.518904 12 6 0 -0.096076 1.471218 -1.518904 13 1 0 -0.105362 -2.551426 -1.524534 14 1 0 -0.905620 -1.044698 -2.094976 15 1 0 -0.105363 2.551424 -1.524533 16 1 0 -0.905621 1.044697 -2.094976 17 16 0 -2.016231 -0.000002 0.706420 18 8 0 -1.679660 0.000003 2.069757 19 8 0 -3.157730 0.000002 -0.114475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 C 3.674664 2.441511 1.343824 2.487013 3.781148 13 H 4.877788 4.664301 3.487530 2.137301 2.701670 14 H 4.923107 4.225250 2.776692 2.144824 3.454469 15 H 4.043679 2.701670 2.137301 3.487530 4.664301 16 H 4.603262 3.454469 2.144824 2.776692 4.225250 17 S 4.945246 4.262769 3.348311 3.348311 4.262769 18 O 4.863377 4.448945 3.948439 3.948440 4.448947 19 O 6.105775 5.266940 4.134666 4.134667 5.266942 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659304 2.637716 4.573116 12 C 4.218305 4.573116 2.637716 4.659304 5.305312 13 H 4.043679 5.936840 5.614500 2.437224 4.764716 14 H 4.603262 6.007129 4.930033 3.718909 5.563232 15 H 4.877788 4.764716 2.437224 5.614500 5.936840 16 H 4.923107 5.563232 3.718909 4.930033 6.007129 17 S 4.945245 5.827407 4.727909 4.727907 5.827406 18 O 4.863378 5.578870 4.899212 4.899216 5.578871 19 O 6.105775 7.035938 5.646302 5.646305 7.035939 11 12 13 14 15 11 C 0.000000 12 C 2.942437 0.000000 13 H 1.080261 4.022658 0.000000 14 H 1.081269 2.705006 1.798901 0.000000 15 H 4.022658 1.080261 5.102850 3.727991 0.000000 16 H 2.705006 1.081269 3.727991 2.089395 1.798901 17 S 3.286875 3.286876 3.890802 3.189462 3.890803 18 O 4.189358 4.189355 4.680505 4.362973 4.680500 19 O 3.675683 3.675680 4.220782 3.175812 4.220777 16 17 18 19 16 H 0.000000 17 S 3.189462 0.000000 18 O 4.362971 1.404267 0.000000 19 O 3.175810 1.406019 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351925 0.6015204 0.5910932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062937457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348953357E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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= 54 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 -0.000025915 0.000004989 0.000055327 2 6 0.000096712 -0.000007860 -0.000102364 3 6 0.000207046 0.000005018 -0.000271000 4 6 0.000207027 -0.000005018 -0.000270970 5 6 0.000096710 0.000007859 -0.000102346 6 6 -0.000025905 -0.000004991 0.000055306 7 1 -0.000013108 -0.000001162 0.000013294 8 1 0.000008621 -0.000000832 -0.000009897 9 1 0.000008619 0.000000833 -0.000009892 10 1 -0.000013106 0.000001162 0.000013291 11 6 0.000313233 0.000007877 -0.000414038 12 6 0.000313220 -0.000007880 -0.000414016 13 1 0.000026678 0.000000611 -0.000036902 14 1 0.000033962 0.000000573 -0.000042561 15 1 0.000026688 -0.000000611 -0.000036914 16 1 0.000033950 -0.000000570 -0.000042541 17 16 -0.000542151 -0.000000008 0.000930212 18 8 -0.000739500 -0.000000001 0.000547918 19 8 -0.000012783 0.000000011 0.000138092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930212 RMS 0.000223833 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 = 0.005292842 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 2.870836 0.729151 0.519054 2 6 0 1.917544 1.416522 -0.138481 3 6 0 0.842024 0.744162 -0.887694 4 6 0 0.842024 -0.744163 -0.887694 5 6 0 1.917544 -1.416522 -0.138480 6 6 0 2.870836 -0.729150 0.519054 7 1 0 3.665917 1.229067 1.070754 8 1 0 1.904231 2.506681 -0.145494 9 1 0 1.904231 -2.506681 -0.145492 10 1 0 3.665917 -1.229066 1.070755 11 6 0 -0.087996 -1.471151 -1.529839 12 6 0 -0.087997 1.471150 -1.529838 13 1 0 -0.097151 -2.551329 -1.535990 14 1 0 -0.895735 -1.044311 -2.108186 15 1 0 -0.097153 2.551327 -1.535989 16 1 0 -0.895737 1.044310 -2.108184 17 16 0 -2.021500 -0.000002 0.715431 18 8 0 -1.694089 0.000003 2.081031 19 8 0 -3.158227 0.000002 -0.112055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 C 3.674672 2.441527 1.343800 2.486946 3.781101 13 H 4.877878 4.664318 3.487492 2.137331 2.701817 14 H 4.922866 4.224923 2.776336 2.144643 3.454391 15 H 4.043821 2.701817 2.137331 3.487492 4.664318 16 H 4.603126 3.454391 2.144643 2.776336 4.224923 17 S 4.950270 4.272209 3.365049 3.365049 4.272208 18 O 4.879546 4.469525 3.974792 3.974793 4.469526 19 O 6.105698 5.269789 4.142149 4.142150 5.269791 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129686 4.305647 5.013362 0.000000 10 H 1.089240 2.458133 4.305648 2.493009 0.000000 11 C 3.674672 5.305292 4.659241 2.637747 4.573134 12 C 4.218290 4.573134 2.637747 4.659241 5.305292 13 H 4.043821 5.936934 5.614488 2.437419 4.764890 14 H 4.603126 6.006877 4.929657 3.718939 5.563135 15 H 4.877878 4.764890 2.437419 5.614488 5.936934 16 H 4.922866 5.563135 3.718939 4.929657 6.006877 17 S 4.950269 5.829543 4.736667 4.736664 5.829542 18 O 4.879546 5.591147 4.918207 4.918208 5.591148 19 O 6.105699 7.034101 5.649163 5.649165 7.034102 11 12 13 14 15 11 C 0.000000 12 C 2.942301 0.000000 13 H 1.080234 4.022494 0.000000 14 H 1.081259 2.704528 1.798957 0.000000 15 H 4.022494 1.080234 5.102656 3.727433 0.000000 16 H 2.704528 1.081259 3.727433 2.088621 1.798957 17 S 3.308165 3.308165 3.909128 3.214147 3.909129 18 O 4.216895 4.216892 4.705565 4.390614 4.705560 19 O 3.687916 3.687912 4.231674 3.192805 4.231669 16 17 18 19 16 H 0.000000 17 S 3.214145 0.000000 18 O 4.390611 1.404301 0.000000 19 O 3.192800 1.406016 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264291 0.5998121 0.5881354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210707206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337391183E-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= 54 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 -0.000023478 0.000004842 0.000049886 2 6 0.000093753 -0.000007657 -0.000099222 3 6 0.000199912 0.000004962 -0.000260257 4 6 0.000199932 -0.000004963 -0.000260289 5 6 0.000093757 0.000007657 -0.000099243 6 6 -0.000023487 -0.000004841 0.000049905 7 1 -0.000012468 -0.000001127 0.000012324 8 1 0.000008319 -0.000000809 -0.000009524 9 1 0.000008322 0.000000808 -0.000009530 10 1 -0.000012470 0.000001127 0.000012328 11 6 0.000302342 0.000007605 -0.000396436 12 6 0.000302348 -0.000007602 -0.000396451 13 1 0.000025711 0.000000574 -0.000035223 14 1 0.000032961 0.000000474 -0.000040723 15 1 0.000025701 -0.000000574 -0.000035211 16 1 0.000032972 -0.000000477 -0.000040742 17 16 -0.000525687 -0.000000035 0.000900576 18 8 -0.000722188 0.000000023 0.000526642 19 8 -0.000006253 0.000000013 0.000131190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900576 RMS 0.000216432 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 = 0.005492562 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 = 9.77116 # 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 2.870396 0.729152 0.520484 2 6 0 1.919995 1.416513 -0.141232 3 6 0 0.847451 0.744151 -0.894715 4 6 0 0.847452 -0.744152 -0.894715 5 6 0 1.919996 -1.416513 -0.141232 6 6 0 2.870396 -0.729152 0.520484 7 1 0 3.663157 1.229060 1.075510 8 1 0 1.906902 2.506670 -0.148583 9 1 0 1.906903 -2.506670 -0.148583 10 1 0 3.663157 -1.229059 1.075510 11 6 0 -0.079925 -1.471086 -1.540683 12 6 0 -0.079926 1.471085 -1.540683 13 1 0 -0.088960 -2.551236 -1.547314 14 1 0 -0.885834 -1.043948 -2.121341 15 1 0 -0.088962 2.551235 -1.547313 16 1 0 -0.885834 1.043946 -2.121341 17 16 0 -2.026782 -0.000003 0.724460 18 8 0 -1.708678 0.000004 2.092294 19 8 0 -3.158622 0.000003 -0.109701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 C 4.218276 3.781055 2.486881 1.343777 2.441542 12 C 3.674680 2.441542 1.343777 2.486881 3.781055 13 H 4.877962 4.664332 3.487453 2.137359 2.701956 14 H 4.922639 4.224615 2.776002 2.144473 3.454318 15 H 4.043954 2.701956 2.137359 3.487453 4.664332 16 H 4.602998 3.454318 2.144473 2.776002 4.224615 17 S 4.955363 4.281704 3.381820 3.381820 4.281703 18 O 4.895932 4.490257 4.001221 4.001223 4.490259 19 O 6.105558 5.272556 4.149533 4.149535 5.272558 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 C 3.674680 5.305273 4.659181 2.637776 4.573151 12 C 4.218276 4.573151 2.637776 4.659181 5.305273 13 H 4.043954 5.937021 5.614474 2.437602 4.765054 14 H 4.602998 6.006641 4.929303 3.718966 5.563042 15 H 4.877962 4.765054 2.437602 5.614474 5.937021 16 H 4.922639 5.563042 3.718966 4.929303 6.006641 17 S 4.955362 5.831744 4.745469 4.745468 5.831743 18 O 4.895934 5.603662 4.937339 4.937344 5.603664 19 O 6.105559 7.032210 5.651939 5.651943 7.032211 11 12 13 14 15 11 C 0.000000 12 C 2.942172 0.000000 13 H 1.080208 4.022337 0.000000 14 H 1.081249 2.704079 1.799009 0.000000 15 H 4.022337 1.080208 5.102471 3.726909 0.000000 16 H 2.704079 1.081249 3.726909 2.087894 1.799009 17 S 3.329447 3.329447 3.927455 3.238852 3.927456 18 O 4.244463 4.244459 4.730650 4.418328 4.730645 19 O 3.700026 3.700022 4.242450 3.209688 4.242444 16 17 18 19 16 H 0.000000 17 S 3.238853 0.000000 18 O 4.418326 1.404336 0.000000 19 O 3.209685 1.406017 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178491 0.5980792 0.5851872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379542310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291622125E-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=6.44D-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= 54 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 -0.000021304 0.000004676 0.000044916 2 6 0.000090922 -0.000007460 -0.000096289 3 6 0.000193008 0.000004896 -0.000249967 4 6 0.000192990 -0.000004896 -0.000249939 5 6 0.000090921 0.000007460 -0.000096271 6 6 -0.000021295 -0.000004678 0.000044896 7 1 -0.000011881 -0.000001094 0.000011429 8 1 0.000008039 -0.000000788 -0.000009190 9 1 0.000008036 0.000000788 -0.000009184 10 1 -0.000011879 0.000001094 0.000011426 11 6 0.000291639 0.000007368 -0.000379483 12 6 0.000291625 -0.000007371 -0.000379460 13 1 0.000024755 0.000000541 -0.000033607 14 1 0.000031968 0.000000393 -0.000038965 15 1 0.000024765 -0.000000541 -0.000033617 16 1 0.000031957 -0.000000390 -0.000038946 17 16 -0.000509284 -0.000000012 0.000871712 18 8 -0.000705119 0.000000001 0.000505765 19 8 0.000000138 0.000000012 0.000124773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871712 RMS 0.000209221 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 = 0.005718171 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 2.869995 0.729153 0.521825 2 6 0 1.922461 1.416504 -0.143999 3 6 0 0.852882 0.744139 -0.901698 4 6 0 0.852882 -0.744140 -0.901698 5 6 0 1.922461 -1.416504 -0.143998 6 6 0 2.869995 -0.729153 0.521826 7 1 0 3.660453 1.229054 1.080122 8 1 0 1.909581 2.506658 -0.151674 9 1 0 1.909581 -2.506658 -0.151672 10 1 0 3.660453 -1.229053 1.080123 11 6 0 -0.071865 -1.471024 -1.551439 12 6 0 -0.071866 1.471023 -1.551437 13 1 0 -0.080789 -2.551148 -1.558510 14 1 0 -0.875922 -1.043604 -2.134433 15 1 0 -0.080791 2.551146 -1.558509 16 1 0 -0.875925 1.043603 -2.134431 17 16 0 -2.032075 -0.000003 0.733506 18 8 0 -1.723427 0.000003 2.103544 19 8 0 -3.158909 0.000003 -0.107411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 C 3.674688 2.441556 1.343756 2.486819 3.781010 13 H 4.878042 4.664344 3.487414 2.137386 2.702087 14 H 4.922426 4.224324 2.775685 2.144314 3.454249 15 H 4.044080 2.702087 2.137386 3.487414 4.664344 16 H 4.602878 3.454249 2.144314 2.775685 4.224324 17 S 4.960520 4.291254 3.398619 3.398619 4.291252 18 O 4.912537 4.511145 4.027728 4.027729 4.511146 19 O 6.105348 5.275238 4.156813 4.156815 5.275239 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674688 5.305255 4.659122 2.637804 4.573168 12 C 4.218262 4.573168 2.637804 4.659122 5.305255 13 H 4.044080 5.937103 5.614459 2.437774 4.765209 14 H 4.602878 6.006417 4.928968 3.718991 5.562955 15 H 4.878042 4.765209 2.437774 5.614459 5.937103 16 H 4.922426 5.562955 3.718991 4.928968 6.006417 17 S 4.960519 5.834004 4.754318 4.754315 5.834002 18 O 4.912538 5.616416 4.956619 4.956621 5.616417 19 O 6.105349 7.030256 5.654632 5.654634 7.030257 11 12 13 14 15 11 C 0.000000 12 C 2.942047 0.000000 13 H 1.080184 4.022187 0.000000 14 H 1.081240 2.703653 1.799058 0.000000 15 H 4.022187 1.080184 5.102294 3.726413 0.000000 16 H 2.703653 1.081240 3.726413 2.087207 1.799058 17 S 3.350716 3.350716 3.945781 3.263566 3.945783 18 O 4.272058 4.272054 4.755762 4.446103 4.755756 19 O 3.712005 3.712000 4.253102 3.226447 4.253096 16 17 18 19 16 H 0.000000 17 S 3.263565 0.000000 18 O 4.446099 1.404375 0.000000 19 O 3.226442 1.406021 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094520 0.5963225 0.5822495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570181974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212436919E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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= 54 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 -0.000019301 0.000004537 0.000040250 2 6 0.000088165 -0.000007271 -0.000093411 3 6 0.000186178 0.000004809 -0.000239902 4 6 0.000186196 -0.000004810 -0.000239932 5 6 0.000088168 0.000007271 -0.000093431 6 6 -0.000019310 -0.000004536 0.000040269 7 1 -0.000011324 -0.000001065 0.000010578 8 1 0.000007767 -0.000000768 -0.000008867 9 1 0.000007771 0.000000767 -0.000008874 10 1 -0.000011325 0.000001065 0.000010580 11 6 0.000280991 0.000007147 -0.000362926 12 6 0.000280999 -0.000007143 -0.000362943 13 1 0.000023824 0.000000515 -0.000032067 14 1 0.000030930 0.000000320 -0.000037200 15 1 0.000023814 -0.000000515 -0.000032057 16 1 0.000030940 -0.000000324 -0.000037217 17 16 -0.000492788 -0.000000031 0.000843299 18 8 -0.000688104 0.000000022 0.000485194 19 8 0.000006410 0.000000010 0.000118660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843299 RMS 0.000202127 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 = 0.005962904 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 = 10.25977 # 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 2.869631 0.729154 0.523081 2 6 0 1.924941 1.416494 -0.146782 3 6 0 0.858315 0.744127 -0.908645 4 6 0 0.858315 -0.744128 -0.908645 5 6 0 1.924942 -1.416494 -0.146783 6 6 0 2.869631 -0.729154 0.523081 7 1 0 3.657804 1.229047 1.084596 8 1 0 1.912268 2.506646 -0.154768 9 1 0 1.912269 -2.506646 -0.154768 10 1 0 3.657805 -1.229046 1.084597 11 6 0 -0.063820 -1.470963 -1.562101 12 6 0 -0.063821 1.470962 -1.562101 13 1 0 -0.072643 -2.551062 -1.569581 14 1 0 -0.866014 -1.043278 -2.147448 15 1 0 -0.072645 2.551061 -1.569580 16 1 0 -0.866015 1.043277 -2.147448 17 16 0 -2.037374 -0.000003 0.742569 18 8 0 -1.738342 0.000004 2.114780 19 8 0 -3.159080 0.000003 -0.105186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 C 3.674697 2.441570 1.343736 2.486757 3.780966 13 H 4.878117 4.664354 3.487376 2.137412 2.702211 14 H 4.922224 4.224047 2.775385 2.144163 3.454184 15 H 4.044201 2.702211 2.137412 3.487376 4.664354 16 H 4.602765 3.454184 2.144163 2.775385 4.224047 17 S 4.965736 4.300854 3.415443 3.415442 4.300853 18 O 4.929359 4.532191 4.054312 4.054314 4.532194 19 O 6.105058 5.277826 4.163980 4.163982 5.277829 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 C 3.674697 5.305238 4.659064 2.637831 4.573185 12 C 4.218250 4.573185 2.637831 4.659064 5.305238 13 H 4.044201 5.937181 5.614443 2.437938 4.765357 14 H 4.602765 6.006206 4.928649 3.719015 5.562873 15 H 4.878117 4.765357 2.437939 5.614443 5.937181 16 H 4.922224 5.562873 3.719016 4.928649 6.006206 17 S 4.965736 5.836317 4.763210 4.763208 5.836316 18 O 4.929361 5.629407 4.976049 4.976054 5.629409 19 O 6.105059 7.028232 5.657233 5.657237 7.028234 11 12 13 14 15 11 C 0.000000 12 C 2.941925 0.000000 13 H 1.080161 4.022041 0.000000 14 H 1.081232 2.703248 1.799105 0.000000 15 H 4.022041 1.080161 5.102123 3.725941 0.000000 16 H 2.703248 1.081232 3.725941 2.086555 1.799105 17 S 3.371964 3.371966 3.964102 3.288268 3.964103 18 O 4.299678 4.299674 4.780900 4.473923 4.780894 19 O 3.723840 3.723836 4.263623 3.243058 4.263616 16 17 18 19 16 H 0.000000 17 S 3.288269 0.000000 18 O 4.473920 1.404416 0.000000 19 O 3.243054 1.406028 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012374 0.5945430 0.5793233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783326438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100312570E-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=6.46D-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= 54 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 -0.000017449 0.000004425 0.000035881 2 6 0.000085453 -0.000007095 -0.000090621 3 6 0.000179420 0.000004740 -0.000230077 4 6 0.000179404 -0.000004740 -0.000230052 5 6 0.000085452 0.000007095 -0.000090604 6 6 -0.000017441 -0.000004427 0.000035864 7 1 -0.000010794 -0.000001036 0.000009771 8 1 0.000007514 -0.000000748 -0.000008572 9 1 0.000007511 0.000000748 -0.000008565 10 1 -0.000010793 0.000001036 0.000009770 11 6 0.000270361 0.000006936 -0.000346697 12 6 0.000270347 -0.000006940 -0.000346674 13 1 0.000022876 0.000000494 -0.000030549 14 1 0.000029889 0.000000263 -0.000035492 15 1 0.000022884 -0.000000494 -0.000030558 16 1 0.000029879 -0.000000259 -0.000035476 17 16 -0.000476185 -0.000000015 0.000815170 18 8 -0.000671004 0.000000003 0.000464738 19 8 0.000012676 0.000000013 0.000112742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815170 RMS 0.000195095 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 = 0.006243133 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 2.869304 0.729155 0.524251 2 6 0 1.927437 1.416484 -0.149586 3 6 0 0.863748 0.744115 -0.915555 4 6 0 0.863749 -0.744115 -0.915555 5 6 0 1.927437 -1.416484 -0.149585 6 6 0 2.869304 -0.729154 0.524251 7 1 0 3.655210 1.229041 1.088932 8 1 0 1.914968 2.506634 -0.157874 9 1 0 1.914968 -2.506634 -0.157872 10 1 0 3.655210 -1.229040 1.088933 11 6 0 -0.055793 -1.470904 -1.572670 12 6 0 -0.055795 1.470903 -1.572669 13 1 0 -0.064525 -2.550979 -1.580527 14 1 0 -0.856115 -1.042966 -2.160378 15 1 0 -0.064527 2.550977 -1.580526 16 1 0 -0.856117 1.042965 -2.160375 17 16 0 -2.042677 -0.000003 0.751650 18 8 0 -1.753428 0.000004 2.126002 19 8 0 -3.159128 0.000004 -0.103030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832969 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 C 3.674706 2.441585 1.343718 2.486697 3.780923 13 H 4.878189 4.664362 3.487337 2.137437 2.702330 14 H 4.922032 4.223783 2.775098 2.144021 3.454123 15 H 4.044316 2.702330 2.137437 3.487337 4.664362 16 H 4.602658 3.454123 2.144021 2.775099 4.223783 17 S 4.971010 4.310507 3.432287 3.432286 4.310505 18 O 4.946405 4.553404 4.080978 4.080980 4.553406 19 O 6.104682 5.280316 4.171023 4.171025 5.280318 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674706 5.305221 4.659008 2.637857 4.573202 12 C 4.218238 4.573202 2.637857 4.659008 5.305221 13 H 4.044316 5.937255 5.614426 2.438096 4.765498 14 H 4.602658 6.006004 4.928345 3.719039 5.562796 15 H 4.878189 4.765498 2.438095 5.614426 5.937255 16 H 4.922032 5.562796 3.719039 4.928345 6.006004 17 S 4.971009 5.838684 4.772150 4.772147 5.838682 18 O 4.946406 5.642643 4.995639 4.995642 5.642644 19 O 6.104683 7.026131 5.659740 5.659743 7.026132 11 12 13 14 15 11 C 0.000000 12 C 2.941806 0.000000 13 H 1.080139 4.021898 0.000000 14 H 1.081224 2.702860 1.799150 0.000000 15 H 4.021898 1.080139 5.101956 3.725489 0.000000 16 H 2.702860 1.081224 3.725489 2.085931 1.799150 17 S 3.393187 3.393187 3.982413 3.312946 3.982414 18 O 4.327321 4.327316 4.806065 4.501778 4.806059 19 O 3.735519 3.735514 4.274000 3.259500 4.273993 16 17 18 19 16 H 0.000000 17 S 3.312944 0.000000 18 O 4.501773 1.404460 0.000000 19 O 3.259494 1.406037 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932052 0.5927411 0.5764094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019694991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955490337E-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= 54 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 -0.000015668 0.000004314 0.000031697 2 6 0.000082759 -0.000006917 -0.000087826 3 6 0.000172617 0.000004641 -0.000220284 4 6 0.000172632 -0.000004642 -0.000220309 5 6 0.000082761 0.000006916 -0.000087845 6 6 -0.000015676 -0.000004313 0.000031713 7 1 -0.000010274 -0.000001009 0.000008992 8 1 0.000007258 -0.000000731 -0.000008274 9 1 0.000007262 0.000000730 -0.000008282 10 1 -0.000010275 0.000001009 0.000008992 11 6 0.000259643 0.000006728 -0.000330625 12 6 0.000259649 -0.000006724 -0.000330639 13 1 0.000021948 0.000000474 -0.000029085 14 1 0.000028796 0.000000208 -0.000033764 15 1 0.000021940 -0.000000474 -0.000029078 16 1 0.000028803 -0.000000212 -0.000033778 17 16 -0.000459429 -0.000000009 0.000787154 18 8 -0.000653717 0.000000011 0.000444297 19 8 0.000018972 -0.000000001 0.000106945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787154 RMS 0.000188087 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 = 0.006553390 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 = 10.74838 # 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 2.869016 0.729155 0.525335 2 6 0 1.929949 1.416475 -0.152409 3 6 0 0.869180 0.744102 -0.922428 4 6 0 0.869181 -0.744103 -0.922428 5 6 0 1.929950 -1.416475 -0.152409 6 6 0 2.869017 -0.729155 0.525335 7 1 0 3.652672 1.229035 1.093131 8 1 0 1.917681 2.506622 -0.160990 9 1 0 1.917682 -2.506622 -0.160990 10 1 0 3.652673 -1.229034 1.093131 11 6 0 -0.047791 -1.470845 -1.583140 12 6 0 -0.047793 1.470844 -1.583139 13 1 0 -0.056439 -2.550897 -1.591350 14 1 0 -0.846237 -1.042668 -2.173207 15 1 0 -0.056441 2.550896 -1.591349 16 1 0 -0.846238 1.042666 -2.173207 17 16 0 -2.047982 -0.000003 0.760750 18 8 0 -1.768692 0.000004 2.137207 19 8 0 -3.159043 0.000003 -0.100946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 C 3.674716 2.441599 1.343701 2.486638 3.780881 13 H 4.878257 4.664368 3.487298 2.137460 2.702444 14 H 4.921849 4.223531 2.774824 2.143886 3.454066 15 H 4.044427 2.702445 2.137460 3.487298 4.664368 16 H 4.602557 3.454066 2.143886 2.774824 4.223531 17 S 4.976340 4.320208 3.449146 3.449146 4.320207 18 O 4.963681 4.574786 4.107726 4.107728 4.574790 19 O 6.104210 5.282696 4.177929 4.177931 5.282698 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 C 3.674716 5.305205 4.658952 2.637883 4.573219 12 C 4.218226 4.573219 2.637883 4.658952 5.305205 13 H 4.044427 5.937325 5.614408 2.438246 4.765634 14 H 4.602557 6.005812 4.928054 3.719063 5.562723 15 H 4.878257 4.765634 2.438246 5.614408 5.937325 16 H 4.921849 5.562723 3.719063 4.928054 6.005812 17 S 4.976340 5.841101 4.781135 4.781133 5.841100 18 O 4.963683 5.656129 5.015394 5.015400 5.656131 19 O 6.104212 7.023944 5.662143 5.662147 7.023946 11 12 13 14 15 11 C 0.000000 12 C 2.941689 0.000000 13 H 1.080118 4.021759 0.000000 14 H 1.081218 2.702487 1.799193 0.000000 15 H 4.021759 1.080118 5.101793 3.725055 0.000000 16 H 2.702487 1.081218 3.725055 2.085334 1.799193 17 S 3.414375 3.414376 4.000709 3.337580 4.000711 18 O 4.354983 4.354979 4.831257 4.529653 4.831250 19 O 3.747023 3.747018 4.284221 3.275744 4.284214 16 17 18 19 16 H 0.000000 17 S 3.337581 0.000000 18 O 4.529650 1.404506 0.000000 19 O 3.275740 1.406050 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853558 0.5909176 0.5735087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280016385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778044833E-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=6.47D-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= 54 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 -0.000013952 0.000004206 0.000027715 2 6 0.000080069 -0.000006741 -0.000085067 3 6 0.000165796 0.000004555 -0.000210591 4 6 0.000165783 -0.000004555 -0.000210569 5 6 0.000080069 0.000006740 -0.000085053 6 6 -0.000013944 -0.000004207 0.000027699 7 1 -0.000009762 -0.000000982 0.000008240 8 1 0.000007013 -0.000000711 -0.000007994 9 1 0.000007009 0.000000711 -0.000007986 10 1 -0.000009761 0.000000981 0.000008240 11 6 0.000248837 0.000006516 -0.000314701 12 6 0.000248823 -0.000006519 -0.000314679 13 1 0.000020999 0.000000456 -0.000027627 14 1 0.000027691 0.000000165 -0.000032079 15 1 0.000021006 -0.000000456 -0.000027633 16 1 0.000027682 -0.000000161 -0.000032065 17 16 -0.000442520 -0.000000007 0.000759138 18 8 -0.000636171 -0.000000001 0.000423789 19 8 0.000025332 0.000000009 0.000101224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759138 RMS 0.000181073 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 = 0.006905450 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 2.868769 0.729156 0.526329 2 6 0 1.932479 1.416465 -0.155256 3 6 0 0.874608 0.744089 -0.929261 4 6 0 0.874609 -0.744090 -0.929261 5 6 0 1.932479 -1.416465 -0.155255 6 6 0 2.868769 -0.729155 0.526330 7 1 0 3.650195 1.229029 1.097187 8 1 0 1.920410 2.506610 -0.164124 9 1 0 1.920410 -2.506610 -0.164122 10 1 0 3.650194 -1.229028 1.097188 11 6 0 -0.039818 -1.470787 -1.593509 12 6 0 -0.039820 1.470786 -1.593507 13 1 0 -0.048389 -2.550818 -1.602047 14 1 0 -0.836389 -1.042380 -2.185928 15 1 0 -0.048392 2.550817 -1.602045 16 1 0 -0.836391 1.042378 -2.185925 17 16 0 -2.053285 -0.000003 0.769869 18 8 0 -1.784141 0.000004 2.148396 19 8 0 -3.158811 0.000004 -0.098940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 C 4.218215 3.780839 2.486579 1.343685 2.441614 12 C 3.674726 2.441613 1.343685 2.486579 3.780839 13 H 4.878322 4.664373 3.487259 2.137483 2.702555 14 H 4.921674 4.223289 2.774562 2.143758 3.454012 15 H 4.044534 2.702554 2.137483 3.487259 4.664373 16 H 4.602461 3.454012 2.143759 2.774562 4.223289 17 S 4.981727 4.329960 3.466017 3.466016 4.329958 18 O 4.981198 4.596350 4.134559 4.134561 4.596352 19 O 6.103634 5.284957 4.184682 4.184684 5.284959 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 C 3.674726 5.305190 4.658897 2.637909 4.573236 12 C 4.218215 4.573236 2.637909 4.658897 5.305190 13 H 4.044534 5.937392 5.614389 2.438391 4.765766 14 H 4.602461 6.005628 4.927774 3.719087 5.562654 15 H 4.878322 4.765765 2.438391 5.614389 5.937392 16 H 4.921674 5.562654 3.719087 4.927774 6.005628 17 S 4.981726 5.843573 4.790168 4.790164 5.843571 18 O 4.981199 5.669880 5.035327 5.035330 5.669881 19 O 6.103635 7.021665 5.664434 5.664437 7.021667 11 12 13 14 15 11 C 0.000000 12 C 2.941573 0.000000 13 H 1.080098 4.021622 0.000000 14 H 1.081212 2.702127 1.799234 0.000000 15 H 4.021622 1.080098 5.101634 3.724637 0.000000 16 H 2.702127 1.081212 3.724637 2.084758 1.799234 17 S 3.435522 3.435522 4.018986 3.362160 4.018987 18 O 4.382663 4.382658 4.856475 4.557539 4.856468 19 O 3.758335 3.758329 4.294269 3.291767 4.294262 16 17 18 19 16 H 0.000000 17 S 3.362158 0.000000 18 O 4.557533 1.404555 0.000000 19 O 3.291760 1.406064 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776901 0.5890729 0.5706219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565046287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567945030E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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= 54 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 -0.000012232 0.000004087 0.000023846 2 6 0.000077362 -0.000006554 -0.000082250 3 6 0.000158878 0.000004440 -0.000200856 4 6 0.000158893 -0.000004441 -0.000200883 5 6 0.000077362 0.000006554 -0.000082265 6 6 -0.000012239 -0.000004086 0.000023860 7 1 -0.000009249 -0.000000954 0.000007506 8 1 0.000006762 -0.000000692 -0.000007703 9 1 0.000006767 0.000000692 -0.000007712 10 1 -0.000009249 0.000000954 0.000007505 11 6 0.000237888 0.000006297 -0.000298820 12 6 0.000237895 -0.000006293 -0.000298835 13 1 0.000020058 0.000000439 -0.000026200 14 1 0.000026538 0.000000119 -0.000030376 15 1 0.000020049 -0.000000439 -0.000026194 16 1 0.000026546 -0.000000123 -0.000030389 17 16 -0.000425488 -0.000000008 0.000731056 18 8 -0.000618318 0.000000010 0.000403160 19 8 0.000031776 -0.000000001 0.000095551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731056 RMS 0.000174041 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 = 0.007302337 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 = 11.23699 # 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 2.868566 0.729156 0.527234 2 6 0 1.935026 1.416455 -0.158126 3 6 0 0.880030 0.744076 -0.936052 4 6 0 0.880030 -0.744076 -0.936052 5 6 0 1.935027 -1.416455 -0.158126 6 6 0 2.868566 -0.729156 0.527234 7 1 0 3.647782 1.229022 1.101099 8 1 0 1.923155 2.506597 -0.167274 9 1 0 1.923157 -2.506598 -0.167275 10 1 0 3.647782 -1.229021 1.101099 11 6 0 -0.031879 -1.470730 -1.603769 12 6 0 -0.031881 1.470729 -1.603768 13 1 0 -0.040380 -2.550740 -1.612615 14 1 0 -0.826582 -1.042103 -2.198524 15 1 0 -0.040383 2.550739 -1.612614 16 1 0 -0.826583 1.042101 -2.198523 17 16 0 -2.058587 -0.000003 0.779009 18 8 0 -1.799785 0.000004 2.159567 19 8 0 -3.158421 0.000004 -0.097021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 C 3.674736 2.441628 1.343670 2.486521 3.780798 13 H 4.878385 4.664376 3.487220 2.137505 2.702661 14 H 4.921507 4.223057 2.774309 2.143637 3.453961 15 H 4.044638 2.702661 2.137505 3.487220 4.664376 16 H 4.602370 3.453961 2.143637 2.774309 4.223057 17 S 4.987173 4.339760 3.482895 3.482894 4.339759 18 O 4.998967 4.618100 4.161478 4.161481 4.618104 19 O 6.102944 5.287086 4.191265 4.191267 5.287089 6 7 8 9 10 6 C 0.000000 7 H 2.184252 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 C 3.674736 5.305174 4.658842 2.637935 4.573253 12 C 4.218205 4.573253 2.637935 4.658842 5.305174 13 H 4.044638 5.937456 5.614369 2.438531 4.765892 14 H 4.602370 6.005452 4.927504 3.719110 5.562588 15 H 4.878385 4.765892 2.438531 5.614369 5.937456 16 H 4.921507 5.562588 3.719110 4.927504 6.005452 17 S 4.987173 5.846100 4.799246 4.799245 5.846099 18 O 4.998969 5.683909 5.055441 5.055447 5.683912 19 O 6.102946 7.019286 5.666601 5.666606 7.019288 11 12 13 14 15 11 C 0.000000 12 C 2.941459 0.000000 13 H 1.080080 4.021488 0.000000 14 H 1.081207 2.701779 1.799274 0.000000 15 H 4.021488 1.080080 5.101479 3.724233 0.000000 16 H 2.701779 1.081207 3.724233 2.084204 1.799274 17 S 3.456619 3.456620 4.037237 3.386666 4.037238 18 O 4.410357 4.410352 4.881717 4.585419 4.881709 19 O 3.769431 3.769427 4.304126 3.307533 4.304118 16 17 18 19 16 H 0.000000 17 S 3.386667 0.000000 18 O 4.585415 1.404606 0.000000 19 O 3.307529 1.406082 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702094 0.5872073 0.5677498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875581536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325106662E-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=6.49D-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= 54 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 -0.000010523 0.000003972 0.000020130 2 6 0.000074643 -0.000006363 -0.000079441 3 6 0.000151903 0.000004333 -0.000191155 4 6 0.000151891 -0.000004334 -0.000191133 5 6 0.000074644 0.000006363 -0.000079428 6 6 -0.000010516 -0.000003973 0.000020116 7 1 -0.000008730 -0.000000926 0.000006791 8 1 0.000006518 -0.000000673 -0.000007427 9 1 0.000006515 0.000000673 -0.000007420 10 1 -0.000008730 0.000000926 0.000006793 11 6 0.000226833 0.000006068 -0.000283034 12 6 0.000226820 -0.000006072 -0.000283012 13 1 0.000019096 0.000000421 -0.000024775 14 1 0.000025371 0.000000084 -0.000028705 15 1 0.000019104 -0.000000421 -0.000024781 16 1 0.000025363 -0.000000080 -0.000028691 17 16 -0.000408346 -0.000000012 0.000702861 18 8 -0.000600148 0.000000002 0.000382385 19 8 0.000038292 0.000000011 0.000089927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702861 RMS 0.000166985 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 = 0.007754203 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 = 11.48129 # 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 2.868410 0.729156 0.528042 2 6 0 1.937594 1.416446 -0.161023 3 6 0 0.885442 0.744062 -0.942798 4 6 0 0.885442 -0.744063 -0.942798 5 6 0 1.937594 -1.416446 -0.161022 6 6 0 2.868410 -0.729156 0.528043 7 1 0 3.645442 1.229016 1.104857 8 1 0 1.925920 2.506585 -0.170447 9 1 0 1.925920 -2.506585 -0.170445 10 1 0 3.645442 -1.229015 1.104858 11 6 0 -0.023981 -1.470674 -1.613916 12 6 0 -0.023983 1.470673 -1.613914 13 1 0 -0.032418 -2.550664 -1.623051 14 1 0 -0.816826 -1.041835 -2.210985 15 1 0 -0.032421 2.550663 -1.623049 16 1 0 -0.816829 1.041834 -2.210982 17 16 0 -2.063884 -0.000004 0.788171 18 8 0 -1.815635 0.000004 2.170719 19 8 0 -3.157859 0.000004 -0.095197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 C 4.218194 3.780758 2.486464 1.343656 2.441643 12 C 3.674747 2.441643 1.343656 2.486464 3.780758 13 H 4.878445 4.664379 3.487181 2.137526 2.702763 14 H 4.921346 4.222833 2.774066 2.143521 3.453913 15 H 4.044738 2.702763 2.137526 3.487181 4.664379 16 H 4.602283 3.453913 2.143522 2.774066 4.222833 17 S 4.992682 4.349612 3.499773 3.499772 4.349610 18 O 5.017005 4.640049 4.188487 4.188490 4.640051 19 O 6.102132 5.289071 4.197657 4.197660 5.289074 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493058 0.000000 11 C 3.674747 5.305160 4.658788 2.637960 4.573270 12 C 4.218194 4.573270 2.637960 4.658788 5.305160 13 H 4.044738 5.937518 5.614349 2.438667 4.766015 14 H 4.602283 6.005282 4.927245 3.719133 5.562526 15 H 4.878445 4.766015 2.438667 5.614349 5.937518 16 H 4.921346 5.562526 3.719133 4.927245 6.005282 17 S 4.992681 5.848691 4.808375 4.808371 5.848690 18 O 5.017006 5.698237 5.075750 5.075754 5.698238 19 O 6.102133 7.016802 5.668634 5.668638 7.016803 11 12 13 14 15 11 C 0.000000 12 C 2.941346 0.000000 13 H 1.080062 4.021355 0.000000 14 H 1.081202 2.701442 1.799313 0.000000 15 H 4.021355 1.080062 5.101326 3.723842 0.000000 16 H 2.701442 1.081202 3.723842 2.083668 1.799313 17 S 3.477657 3.477657 4.055455 3.411086 4.055456 18 O 4.438061 4.438055 4.906981 4.613283 4.906973 19 O 3.780290 3.780284 4.313771 3.323014 4.313763 16 17 18 19 16 H 0.000000 17 S 3.411084 0.000000 18 O 4.613277 1.404659 0.000000 19 O 3.323007 1.406101 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629157 0.5853212 0.5648931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212486574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049434152E-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= 54 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 -0.000008773 0.000003854 0.000016502 2 6 0.000071905 -0.000006165 -0.000076566 3 6 0.000144833 0.000004212 -0.000181402 4 6 0.000144845 -0.000004211 -0.000181426 5 6 0.000071905 0.000006165 -0.000076582 6 6 -0.000008779 -0.000003854 0.000016514 7 1 -0.000008206 -0.000000895 0.000006096 8 1 0.000006267 -0.000000652 -0.000007135 9 1 0.000006271 0.000000652 -0.000007143 10 1 -0.000008206 0.000000895 0.000006094 11 6 0.000215632 0.000005831 -0.000267258 12 6 0.000215638 -0.000005827 -0.000267272 13 1 0.000018143 0.000000405 -0.000023374 14 1 0.000024161 0.000000044 -0.000027020 15 1 0.000018134 -0.000000405 -0.000023368 16 1 0.000024169 -0.000000050 -0.000027033 17 16 -0.000391168 -0.000000014 0.000674562 18 8 -0.000581651 0.000000013 0.000361448 19 8 0.000044879 0.000000001 0.000084362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674562 RMS 0.000159908 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 = 0.008271616 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 2.868308 0.729156 0.528751 2 6 0 1.940182 1.416436 -0.163945 3 6 0 0.890841 0.744049 -0.949495 4 6 0 0.890841 -0.744049 -0.949495 5 6 0 1.940183 -1.416436 -0.163945 6 6 0 2.868309 -0.729155 0.528751 7 1 0 3.643183 1.229010 1.108455 8 1 0 1.928703 2.506573 -0.173638 9 1 0 1.928705 -2.506573 -0.173639 10 1 0 3.643184 -1.229009 1.108455 11 6 0 -0.016131 -1.470618 -1.623941 12 6 0 -0.016133 1.470617 -1.623939 13 1 0 -0.024510 -2.550589 -1.633347 14 1 0 -0.807136 -1.041576 -2.223294 15 1 0 -0.024513 2.550588 -1.633345 16 1 0 -0.807137 1.041575 -2.223293 17 16 0 -2.069177 -0.000004 0.797356 18 8 0 -1.831704 0.000005 2.181851 19 8 0 -3.157107 0.000004 -0.093477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 C 3.674757 2.441657 1.343643 2.486408 3.780718 13 H 4.878503 4.664381 3.487142 2.137547 2.702862 14 H 4.921192 4.222618 2.773832 2.143411 3.453867 15 H 4.044835 2.702862 2.137547 3.487142 4.664381 16 H 4.602201 3.453868 2.143411 2.773832 4.222618 17 S 4.998258 4.359514 3.516647 3.516646 4.359512 18 O 5.035327 4.662205 4.215587 4.215590 4.662209 19 O 6.101186 5.290898 4.203838 4.203840 5.290902 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 C 3.674757 5.305145 4.658735 2.637985 4.573286 12 C 4.218184 4.573286 2.637985 4.658735 5.305145 13 H 4.044835 5.937577 5.614328 2.438797 4.766134 14 H 4.602201 6.005119 4.926994 3.719157 5.562466 15 H 4.878503 4.766134 2.438797 5.614328 5.937577 16 H 4.921192 5.562466 3.719157 4.926994 6.005119 17 S 4.998257 5.851351 4.817551 4.817549 5.851350 18 O 5.035329 5.712882 5.096260 5.096267 5.712884 19 O 6.101187 7.014203 5.670519 5.670524 7.014205 11 12 13 14 15 11 C 0.000000 12 C 2.941235 0.000000 13 H 1.080045 4.021226 0.000000 14 H 1.081198 2.701116 1.799350 0.000000 15 H 4.021226 1.080045 5.101177 3.723464 0.000000 16 H 2.701116 1.081198 3.723464 2.083151 1.799350 17 S 3.498626 3.498627 4.073631 3.435397 4.073632 18 O 4.465768 4.465763 4.932263 4.641113 4.932254 19 O 3.790881 3.790876 4.323181 3.338170 4.323173 16 17 18 19 16 H 0.000000 17 S 3.435397 0.000000 18 O 4.641110 1.404713 0.000000 19 O 3.338165 1.406121 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558114 0.5834147 0.5620525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576674372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740866364E-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=6.51D-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= 54 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 -0.000007002 0.000003727 0.000013011 2 6 0.000069157 -0.000005951 -0.000073687 3 6 0.000137712 0.000004079 -0.000171682 4 6 0.000137701 -0.000004081 -0.000171660 5 6 0.000069157 0.000005950 -0.000073673 6 6 -0.000006996 -0.000003727 0.000012997 7 1 -0.000007668 -0.000000864 0.000005414 8 1 0.000006022 -0.000000630 -0.000006857 9 1 0.000006019 0.000000631 -0.000006849 10 1 -0.000007668 0.000000864 0.000005415 11 6 0.000204354 0.000005575 -0.000251592 12 6 0.000204340 -0.000005578 -0.000251569 13 1 0.000017168 0.000000387 -0.000021974 14 1 0.000022941 0.000000018 -0.000025371 15 1 0.000017176 -0.000000387 -0.000021979 16 1 0.000022933 -0.000000012 -0.000025358 17 16 -0.000374007 -0.000000014 0.000646170 18 8 -0.000562855 0.000000002 0.000340357 19 8 0.000051515 0.000000013 0.000078889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646170 RMS 0.000152822 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 = 0.008865118 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 = 11.96990 # 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 2.868267 0.729156 0.529352 2 6 0 1.942794 1.416426 -0.166896 3 6 0 0.896223 0.744035 -0.956139 4 6 0 0.896224 -0.744036 -0.956139 5 6 0 1.942795 -1.416427 -0.166895 6 6 0 2.868267 -0.729155 0.529353 7 1 0 3.641017 1.229004 1.111882 8 1 0 1.931510 2.506561 -0.176855 9 1 0 1.931510 -2.506561 -0.176853 10 1 0 3.641016 -1.229003 1.111883 11 6 0 -0.008336 -1.470564 -1.633836 12 6 0 -0.008339 1.470563 -1.633833 13 1 0 -0.016661 -2.550517 -1.643498 14 1 0 -0.797521 -1.041326 -2.235439 15 1 0 -0.016665 2.550516 -1.643495 16 1 0 -0.797524 1.041325 -2.235436 17 16 0 -2.074463 -0.000004 0.806565 18 8 0 -1.848004 0.000005 2.192960 19 8 0 -3.156150 0.000004 -0.091873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499354 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 C 3.674768 2.441671 1.343631 2.486353 3.780679 13 H 4.878559 4.664382 3.487104 2.137567 2.702958 14 H 4.921044 4.222410 2.773607 2.143306 3.453825 15 H 4.044928 2.702958 2.137567 3.487104 4.664382 16 H 4.602122 3.453825 2.143306 2.773607 4.222410 17 S 5.003908 4.369469 3.533510 3.533509 4.369466 18 O 5.053955 4.684583 4.242780 4.242783 4.684586 19 O 6.100097 5.292553 4.209782 4.209785 5.292556 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 C 3.674768 5.305130 4.658682 2.638009 4.573303 12 C 4.218174 4.573303 2.638009 4.658682 5.305130 13 H 4.044929 5.937634 5.614307 2.438924 4.766249 14 H 4.602122 6.004962 4.926752 3.719180 5.562410 15 H 4.878559 4.766249 2.438923 5.614307 5.937634 16 H 4.921045 5.562410 3.719179 4.926752 6.004962 17 S 5.003907 5.854091 4.826780 4.826775 5.854089 18 O 5.053956 5.727871 5.116988 5.116992 5.727873 19 O 6.100098 7.011486 5.672242 5.672246 7.011488 11 12 13 14 15 11 C 0.000000 12 C 2.941126 0.000000 13 H 1.080028 4.021100 0.000000 14 H 1.081195 2.700801 1.799386 0.000000 15 H 4.021100 1.080028 5.101032 3.723099 0.000000 16 H 2.700801 1.081195 3.723099 2.082652 1.799386 17 S 3.519514 3.519514 4.091756 3.459585 4.091758 18 O 4.493475 4.493468 4.957558 4.668898 4.957549 19 O 3.801178 3.801171 4.332331 3.352966 4.332321 16 17 18 19 16 H 0.000000 17 S 3.459582 0.000000 18 O 4.668891 1.404768 0.000000 19 O 3.352958 1.406143 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488999 0.5814880 0.5592289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969160553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399397368E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 54 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 -0.000005170 0.000003596 0.000009598 2 6 0.000066396 -0.000005726 -0.000070745 3 6 0.000130523 0.000003941 -0.000161923 4 6 0.000130534 -0.000003940 -0.000161947 5 6 0.000066398 0.000005726 -0.000070763 6 6 -0.000005179 -0.000003597 0.000009613 7 1 -0.000007119 -0.000000829 0.000004755 8 1 0.000005771 -0.000000608 -0.000006561 9 1 0.000005774 0.000000607 -0.000006569 10 1 -0.000007119 0.000000829 0.000004753 11 6 0.000192976 0.000005315 -0.000235983 12 6 0.000192980 -0.000005310 -0.000235995 13 1 0.000016208 0.000000369 -0.000020600 14 1 0.000021687 -0.000000018 -0.000023713 15 1 0.000016199 -0.000000369 -0.000020595 16 1 0.000021695 0.000000012 -0.000023727 17 16 -0.000356915 -0.000000016 0.000617711 18 8 -0.000543807 0.000000014 0.000319123 19 8 0.000058168 0.000000002 0.000073567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617711 RMS 0.000145740 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 = 0.009551682 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 = 12.21420 # 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 2.868293 0.729155 0.529841 2 6 0 1.945431 1.416417 -0.169875 3 6 0 0.901584 0.744022 -0.962723 4 6 0 0.901585 -0.744022 -0.962723 5 6 0 1.945432 -1.416417 -0.169875 6 6 0 2.868293 -0.729155 0.529841 7 1 0 3.638954 1.228997 1.115126 8 1 0 1.934338 2.506549 -0.180093 9 1 0 1.934340 -2.506549 -0.180094 10 1 0 3.638954 -1.228997 1.115126 11 6 0 -0.000607 -1.470511 -1.643589 12 6 0 -0.000609 1.470510 -1.643587 13 1 0 -0.008881 -2.550446 -1.653493 14 1 0 -0.787999 -1.041085 -2.247399 15 1 0 -0.008885 2.550445 -1.653490 16 1 0 -0.788001 1.041084 -2.247397 17 16 0 -2.079741 -0.000004 0.815799 18 8 0 -1.864550 0.000006 2.204045 19 8 0 -3.154969 0.000004 -0.090396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129649 1.090237 2.187600 3.499329 3.922995 9 H 3.441811 3.922995 3.499329 2.187600 1.090237 10 H 2.184225 3.393739 3.962758 3.470713 2.134098 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 C 3.674778 2.441685 1.343620 2.486299 3.780641 13 H 4.878613 4.664382 3.487066 2.137587 2.703051 14 H 4.920903 4.222211 2.773390 2.143206 3.453784 15 H 4.045019 2.703051 2.137587 3.487066 4.664382 16 H 4.602047 3.453784 2.143206 2.773390 4.222211 17 S 5.009639 4.379476 3.550354 3.550354 4.379475 18 O 5.072910 4.707193 4.270067 4.270070 4.707198 19 O 6.098856 5.294018 4.215465 4.215467 5.294021 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441811 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674778 5.305116 4.658630 2.638032 4.573318 12 C 4.218165 4.573319 2.638032 4.658630 5.305116 13 H 4.045019 5.937688 5.614286 2.439045 4.766360 14 H 4.602047 6.004811 4.926518 3.719202 5.562355 15 H 4.878613 4.766360 2.439045 5.614286 5.937688 16 H 4.920903 5.562355 3.719202 4.926518 6.004811 17 S 5.009639 5.856920 4.836057 4.836054 5.856919 18 O 5.072912 5.743232 5.137940 5.137947 5.743235 19 O 6.098857 7.008644 5.673788 5.673793 7.008646 11 12 13 14 15 11 C 0.000000 12 C 2.941020 0.000000 13 H 1.080012 4.020976 0.000000 14 H 1.081193 2.700496 1.799422 0.000000 15 H 4.020976 1.080012 5.100891 3.722746 0.000000 16 H 2.700496 1.081193 3.722746 2.082169 1.799422 17 S 3.540308 3.540309 4.109819 3.483623 4.109821 18 O 4.521171 4.521165 4.982861 4.696613 4.982851 19 O 3.811145 3.811139 4.341191 3.367355 4.341182 16 17 18 19 16 H 0.000000 17 S 3.483623 0.000000 18 O 4.696609 1.404825 0.000000 19 O 3.367349 1.406167 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421851 0.5795411 0.5564229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391061302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025103184E-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=6.53D-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= 54 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 -0.000003303 0.000003443 0.000006338 2 6 0.000063638 -0.000005484 -0.000067814 3 6 0.000123330 0.000003790 -0.000152249 4 6 0.000123321 -0.000003793 -0.000152229 5 6 0.000063640 0.000005483 -0.000067801 6 6 -0.000003295 -0.000003443 0.000006321 7 1 -0.000006559 -0.000000792 0.000004114 8 1 0.000005526 -0.000000583 -0.000006279 9 1 0.000005524 0.000000583 -0.000006272 10 1 -0.000006559 0.000000792 0.000004116 11 6 0.000181575 0.000005034 -0.000220539 12 6 0.000181564 -0.000005038 -0.000220520 13 1 0.000015229 0.000000351 -0.000019232 14 1 0.000020429 -0.000000038 -0.000022097 15 1 0.000015237 -0.000000351 -0.000019235 16 1 0.000020421 0.000000045 -0.000022085 17 16 -0.000339999 -0.000000015 0.000589265 18 8 -0.000524533 0.000000004 0.000297768 19 8 0.000064813 0.000000012 0.000068429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589265 RMS 0.000138686 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 = 0.010347818 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 = 12.45850 # 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 2.868396 0.729155 0.530208 2 6 0 1.948096 1.416408 -0.172885 3 6 0 0.906920 0.744008 -0.969242 4 6 0 0.906921 -0.744009 -0.969242 5 6 0 1.948096 -1.416408 -0.172885 6 6 0 2.868396 -0.729154 0.530208 7 1 0 3.637010 1.228991 1.118173 8 1 0 1.937195 2.506537 -0.183359 9 1 0 1.937195 -2.506537 -0.183358 10 1 0 3.637010 -1.228990 1.118174 11 6 0 0.007049 -1.470459 -1.653191 12 6 0 0.007047 1.470458 -1.653188 13 1 0 -0.001180 -2.550378 -1.663322 14 1 0 -0.778583 -1.040852 -2.259157 15 1 0 -0.001183 2.550376 -1.663318 16 1 0 -0.778586 1.040851 -2.259153 17 16 0 -2.085011 -0.000005 0.825058 18 8 0 -1.881358 0.000005 2.215100 19 8 0 -3.153545 0.000005 -0.089058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499304 3.922974 9 H 3.441804 3.922974 3.499304 2.187598 1.090234 10 H 2.184217 3.393729 3.962754 3.470720 2.134101 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 C 3.674788 2.441698 1.343609 2.486246 3.780604 13 H 4.878665 4.664382 3.487029 2.137606 2.703140 14 H 4.920766 4.222018 2.773180 2.143110 3.453745 15 H 4.045107 2.703140 2.137606 3.487029 4.664382 16 H 4.601975 3.453745 2.143110 2.773181 4.222018 17 S 5.015462 4.389541 3.567173 3.567172 4.389538 18 O 5.092218 4.730052 4.297449 4.297452 4.730055 19 O 6.097453 5.295278 4.220858 4.220861 5.295281 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 C 3.674788 5.305101 4.658580 2.638054 4.573334 12 C 4.218155 4.573334 2.638054 4.658580 5.305101 13 H 4.045107 5.937741 5.614265 2.439162 4.766467 14 H 4.601975 6.004666 4.926293 3.719224 5.562304 15 H 4.878665 4.766467 2.439162 5.614265 5.937740 16 H 4.920766 5.562304 3.719224 4.926293 6.004666 17 S 5.015460 5.859853 4.845389 4.845385 5.859850 18 O 5.092220 5.758996 5.159133 5.159138 5.758998 19 O 6.097454 7.005673 5.675141 5.675146 7.005674 11 12 13 14 15 11 C 0.000000 12 C 2.940917 0.000000 13 H 1.079997 4.020857 0.000000 14 H 1.081192 2.700202 1.799456 0.000000 15 H 4.020857 1.079997 5.100754 3.722405 0.000000 16 H 2.700203 1.081192 3.722405 2.081704 1.799456 17 S 3.560993 3.560993 4.127807 3.507493 4.127808 18 O 4.548849 4.548841 5.008161 4.724244 5.008151 19 O 3.820750 3.820743 4.349732 3.381296 4.349721 16 17 18 19 16 H 0.000000 17 S 3.507490 0.000000 18 O 4.724237 1.404882 0.000000 19 O 3.381287 1.406191 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356720 0.5775740 0.5536355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843632399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618158158E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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= 54 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 -0.000001369 0.000003289 0.000003167 2 6 0.000060886 -0.000005227 -0.000064841 3 6 0.000116126 0.000003627 -0.000142582 4 6 0.000116137 -0.000003624 -0.000142606 5 6 0.000060887 0.000005228 -0.000064857 6 6 -0.000001374 -0.000003291 0.000003178 7 1 -0.000005987 -0.000000754 0.000003500 8 1 0.000005277 -0.000000556 -0.000005981 9 1 0.000005279 0.000000555 -0.000005988 10 1 -0.000005987 0.000000754 0.000003499 11 6 0.000170150 0.000004745 -0.000205234 12 6 0.000170156 -0.000004740 -0.000205248 13 1 0.000014272 0.000000331 -0.000017893 14 1 0.000019144 -0.000000066 -0.000020484 15 1 0.000014262 -0.000000331 -0.000017889 16 1 0.000019151 0.000000059 -0.000020495 17 16 -0.000323339 -0.000000016 0.000560894 18 8 -0.000505094 0.000000014 0.000276313 19 8 0.000071422 0.000000003 0.000063545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560894 RMS 0.000131682 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 = 0.011280375 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 2.868586 0.729154 0.530444 2 6 0 1.950791 1.416398 -0.175926 3 6 0 0.912225 0.743995 -0.975688 4 6 0 0.912226 -0.743995 -0.975689 5 6 0 1.950792 -1.416398 -0.175927 6 6 0 2.868587 -0.729154 0.530444 7 1 0 3.635200 1.228985 1.121009 8 1 0 1.940078 2.506525 -0.186648 9 1 0 1.940080 -2.506525 -0.186650 10 1 0 3.635201 -1.228984 1.121009 11 6 0 0.014620 -1.470409 -1.662625 12 6 0 0.014617 1.470408 -1.662623 13 1 0 0.006434 -2.550311 -1.672971 14 1 0 -0.769293 -1.040628 -2.270690 15 1 0 0.006430 2.550310 -1.672968 16 1 0 -0.769295 1.040627 -2.270688 17 16 0 -2.090272 -0.000005 0.834342 18 8 0 -1.898445 0.000006 2.226123 19 8 0 -3.151857 0.000005 -0.087873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187596 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 C 4.218146 3.780567 2.486195 1.343598 2.441711 12 C 3.674798 2.441711 1.343598 2.486195 3.780567 13 H 4.878714 4.664382 3.486992 2.137625 2.703226 14 H 4.920635 4.221833 2.772979 2.143018 3.453708 15 H 4.045192 2.703226 2.137625 3.486992 4.664382 16 H 4.601906 3.453708 2.143018 2.772979 4.221833 17 S 5.021385 4.399663 3.583955 3.583954 4.399661 18 O 5.111905 4.753170 4.324925 4.324929 4.753175 19 O 6.095877 5.296314 4.225932 4.225935 5.296318 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 C 3.674798 5.305087 4.658530 2.638074 4.573348 12 C 4.218146 4.573348 2.638075 4.658530 5.305087 13 H 4.045192 5.937790 5.614244 2.439274 4.766570 14 H 4.601906 6.004526 4.926075 3.719245 5.562254 15 H 4.878714 4.766570 2.439274 5.614244 5.937790 16 H 4.920635 5.562254 3.719245 4.926075 6.004526 17 S 5.021384 5.862903 4.854775 4.854772 5.862902 18 O 5.111907 5.775197 5.180575 5.180584 5.775200 19 O 6.095878 7.002566 5.676284 5.676290 7.002569 11 12 13 14 15 11 C 0.000000 12 C 2.940818 0.000000 13 H 1.079983 4.020741 0.000000 14 H 1.081191 2.699920 1.799489 0.000000 15 H 4.020741 1.079983 5.100622 3.722077 0.000000 16 H 2.699920 1.081191 3.722077 2.081255 1.799489 17 S 3.581550 3.581551 4.145704 3.531162 4.145705 18 O 4.576494 4.576487 5.033450 4.751761 5.033439 19 O 3.829952 3.829945 4.357918 3.394733 4.357908 16 17 18 19 16 H 0.000000 17 S 3.531162 0.000000 18 O 4.751755 1.404939 0.000000 19 O 3.394727 1.406216 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293664 0.5755866 0.5508674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328272163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178848490E-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=6.55D-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= 54 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 0.000000604 0.000003106 0.000000160 2 6 0.000058151 -0.000004949 -0.000061896 3 6 0.000108976 0.000003449 -0.000133053 4 6 0.000108968 -0.000003454 -0.000133033 5 6 0.000058152 0.000004949 -0.000061884 6 6 0.000000610 -0.000003106 0.000000148 7 1 -0.000005403 -0.000000711 0.000002907 8 1 0.000005037 -0.000000529 -0.000005700 9 1 0.000005035 0.000000529 -0.000005692 10 1 -0.000005402 0.000000712 0.000002909 11 6 0.000158785 0.000004435 -0.000190182 12 6 0.000158773 -0.000004438 -0.000190161 13 1 0.000013297 0.000000311 -0.000016562 14 1 0.000017867 -0.000000076 -0.000018926 15 1 0.000013306 -0.000000310 -0.000016565 16 1 0.000017860 0.000000083 -0.000018915 17 16 -0.000307013 -0.000000022 0.000532685 18 8 -0.000485558 0.000000008 0.000254778 19 8 0.000077956 0.000000015 0.000058982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532685 RMS 0.000124756 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 = 0.012375916 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 2.868876 0.729154 0.530540 2 6 0 1.953521 1.416389 -0.179001 3 6 0 0.917495 0.743981 -0.982053 4 6 0 0.917495 -0.743982 -0.982054 5 6 0 1.953521 -1.416389 -0.179000 6 6 0 2.868876 -0.729153 0.530540 7 1 0 3.633546 1.228978 1.123614 8 1 0 1.942995 2.506513 -0.189967 9 1 0 1.942995 -2.506513 -0.189966 10 1 0 3.633546 -1.228978 1.123615 11 6 0 0.022093 -1.470362 -1.671877 12 6 0 0.022090 1.470361 -1.671874 13 1 0 0.013946 -2.550248 -1.682427 14 1 0 -0.760146 -1.040412 -2.281976 15 1 0 0.013942 2.550247 -1.682423 16 1 0 -0.760150 1.040411 -2.281972 17 16 0 -2.095523 -0.000005 0.843649 18 8 0 -1.915830 0.000006 2.237106 19 8 0 -3.149882 0.000006 -0.086856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187594 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962744 3.470733 2.134107 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 C 3.674807 2.441723 1.343589 2.486145 3.780532 13 H 4.878762 4.664381 3.486957 2.137644 2.703309 14 H 4.920509 4.221654 2.772785 2.142930 3.453673 15 H 4.045273 2.703309 2.137644 3.486957 4.664381 16 H 4.601840 3.453673 2.142930 2.772785 4.221655 17 S 5.027422 4.409847 3.600692 3.600691 4.409843 18 O 5.132001 4.776567 4.352495 4.352498 4.776571 19 O 6.094119 5.297109 4.230654 4.230657 5.297112 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 C 3.674807 5.305073 4.658482 2.638094 4.573362 12 C 4.218137 4.573361 2.638093 4.658482 5.305073 13 H 4.045274 5.937838 5.614223 2.439382 4.766669 14 H 4.601840 6.004391 4.925866 3.719265 5.562206 15 H 4.878762 4.766669 2.439382 5.614223 5.937838 16 H 4.920509 5.562206 3.719265 4.925866 6.004391 17 S 5.027420 5.866090 4.864219 4.864213 5.866088 18 O 5.132003 5.791874 5.202287 5.202293 5.791877 19 O 6.094121 6.999322 5.677201 5.677206 6.999324 11 12 13 14 15 11 C 0.000000 12 C 2.940722 0.000000 13 H 1.079968 4.020630 0.000000 14 H 1.081191 2.699648 1.799522 0.000000 15 H 4.020630 1.079968 5.100494 3.721761 0.000000 16 H 2.699648 1.081191 3.721761 2.080823 1.799522 17 S 3.601960 3.601960 4.163491 3.554604 4.163493 18 O 4.604094 4.604085 5.058713 4.779140 5.058701 19 O 3.838711 3.838702 4.365713 3.407618 4.365701 16 17 18 19 16 H 0.000000 17 S 3.554602 0.000000 18 O 4.779132 1.404995 0.000000 19 O 3.407609 1.406241 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232753 0.5735788 0.5481196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846578053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707578819E-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=6.56D-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= 54 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 0.000002625 0.000002926 -0.000002738 2 6 0.000055471 -0.000004650 -0.000058924 3 6 0.000101861 0.000003255 -0.000123604 4 6 0.000101871 -0.000003250 -0.000123628 5 6 0.000055471 0.000004650 -0.000058938 6 6 0.000002619 -0.000002928 -0.000002725 7 1 -0.000004808 -0.000000667 0.000002346 8 1 0.000004794 -0.000000497 -0.000005401 9 1 0.000004796 0.000000497 -0.000005408 10 1 -0.000004809 0.000000666 0.000002344 11 6 0.000147483 0.000004127 -0.000175368 12 6 0.000147486 -0.000004122 -0.000175378 13 1 0.000012359 0.000000289 -0.000015272 14 1 0.000016571 -0.000000101 -0.000017373 15 1 0.000012350 -0.000000289 -0.000015269 16 1 0.000016577 0.000000093 -0.000017383 17 16 -0.000291098 -0.000000024 0.000504677 18 8 -0.000465982 0.000000018 0.000233241 19 8 0.000084364 0.000000007 0.000054802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504677 RMS 0.000117932 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 = 0.013656792 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 = 13.19140 # 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 2.869278 0.729153 0.530484 2 6 0 1.956288 1.416379 -0.182108 3 6 0 0.922722 0.743968 -0.988327 4 6 0 0.922723 -0.743968 -0.988328 5 6 0 1.956290 -1.416379 -0.182109 6 6 0 2.869278 -0.729152 0.530484 7 1 0 3.632065 1.228972 1.125971 8 1 0 1.945945 2.506501 -0.193311 9 1 0 1.945947 -2.506501 -0.193312 10 1 0 3.632066 -1.228971 1.125971 11 6 0 0.029453 -1.470316 -1.680928 12 6 0 0.029451 1.470315 -1.680926 13 1 0 0.021344 -2.550187 -1.691671 14 1 0 -0.751168 -1.040205 -2.292984 15 1 0 0.021339 2.550186 -1.691667 16 1 0 -0.751170 1.040204 -2.292982 17 16 0 -2.100764 -0.000006 0.852979 18 8 0 -1.933532 0.000007 2.248043 19 8 0 -3.147599 0.000006 -0.086020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129645 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 C 4.218129 3.780498 2.486097 1.343579 2.441734 12 C 3.674816 2.441734 1.343579 2.486097 3.780498 13 H 4.878808 4.664380 3.486922 2.137662 2.703389 14 H 4.920389 4.221483 2.772599 2.142846 3.453639 15 H 4.045352 2.703389 2.137662 3.486922 4.664380 16 H 4.601777 3.453639 2.142846 2.772599 4.221483 17 S 5.033586 4.420093 3.617370 3.617370 4.420091 18 O 5.152538 4.800255 4.380155 4.380159 4.800261 19 O 6.092171 5.297642 4.234991 4.234994 5.297647 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 C 3.674816 5.305059 4.658435 2.638111 4.573374 12 C 4.218129 4.573374 2.638111 4.658435 5.305059 13 H 4.045352 5.937883 5.614202 2.439485 4.766764 14 H 4.601777 6.004261 4.925664 3.719284 5.562160 15 H 4.878809 4.766764 2.439485 5.614202 5.937883 16 H 4.920389 5.562160 3.719284 4.925664 6.004261 17 S 5.033585 5.869433 4.873720 4.873716 5.869431 18 O 5.152540 5.809068 5.224276 5.224285 5.809072 19 O 6.092172 6.995937 5.677871 5.677878 6.995939 11 12 13 14 15 11 C 0.000000 12 C 2.940631 0.000000 13 H 1.079955 4.020524 0.000000 14 H 1.081192 2.699387 1.799554 0.000000 15 H 4.020524 1.079955 5.100372 3.721459 0.000000 16 H 2.699387 1.081192 3.721459 2.080409 1.799554 17 S 3.622198 3.622199 4.181149 3.577780 4.181151 18 O 4.631628 4.631620 5.083933 4.806345 5.083921 19 O 3.846978 3.846970 4.373076 3.419885 4.373064 16 17 18 19 16 H 0.000000 17 S 3.577779 0.000000 18 O 4.806339 1.405052 0.000000 19 O 3.419878 1.406266 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174072 0.5715502 0.5453931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400326844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204875781E-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=6.57D-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= 54 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 0.000004678 0.000002733 -0.000005462 2 6 0.000052830 -0.000004334 -0.000055995 3 6 0.000094860 0.000003042 -0.000114358 4 6 0.000094852 -0.000003049 -0.000114339 5 6 0.000052832 0.000004333 -0.000055985 6 6 0.000004685 -0.000002732 -0.000005476 7 1 -0.000004205 -0.000000619 0.000001810 8 1 0.000004561 -0.000000463 -0.000005121 9 1 0.000004559 0.000000464 -0.000005114 10 1 -0.000004205 0.000000620 0.000001813 11 6 0.000136329 0.000003797 -0.000160892 12 6 0.000136317 -0.000003800 -0.000160874 13 1 0.000011411 0.000000267 -0.000014003 14 1 0.000015291 -0.000000103 -0.000015885 15 1 0.000011419 -0.000000266 -0.000014003 16 1 0.000015285 0.000000111 -0.000015876 17 16 -0.000275691 -0.000000025 0.000476980 18 8 -0.000446434 0.000000010 0.000211705 19 8 0.000090626 0.000000016 0.000051075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476980 RMS 0.000111242 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 = 0.015170256 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 = 13.43570 # 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 2.869809 0.729152 0.530263 2 6 0 1.959100 1.416370 -0.185253 3 6 0 0.927900 0.743954 -0.994500 4 6 0 0.927901 -0.743955 -0.994501 5 6 0 1.959100 -1.416370 -0.185252 6 6 0 2.869809 -0.729152 0.530264 7 1 0 3.630785 1.228965 1.128056 8 1 0 1.948936 2.506489 -0.196686 9 1 0 1.948936 -2.506489 -0.196685 10 1 0 3.630785 -1.228965 1.128057 11 6 0 0.036687 -1.470273 -1.689759 12 6 0 0.036683 1.470272 -1.689755 13 1 0 0.028611 -2.550128 -1.700684 14 1 0 -0.742378 -1.040006 -2.303687 15 1 0 0.028606 2.550127 -1.700679 16 1 0 -0.742383 1.040005 -2.303682 17 16 0 -2.105993 -0.000006 0.862328 18 8 0 -1.951572 0.000008 2.258924 19 8 0 -3.144983 0.000007 -0.085382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875058 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875057 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134111 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 C 3.674825 2.441745 1.343571 2.486050 3.780465 13 H 4.878853 4.664378 3.486889 2.137681 2.703466 14 H 4.920273 4.221319 2.772420 2.142766 3.453607 15 H 4.045428 2.703466 2.137681 3.486889 4.664378 16 H 4.601717 3.453607 2.142766 2.772420 4.221319 17 S 5.039895 4.430409 3.633977 3.633976 4.430405 18 O 5.173551 4.824254 4.407900 4.407904 4.824259 19 O 6.090023 5.297897 4.238906 4.238910 5.297901 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 C 3.674825 5.305045 4.658389 2.638126 4.573385 12 C 4.218121 4.573385 2.638126 4.658389 5.305045 13 H 4.045428 5.937927 5.614181 2.439583 4.766855 14 H 4.601717 6.004136 4.925470 3.719302 5.562116 15 H 4.878853 4.766854 2.439583 5.614181 5.937926 16 H 4.920273 5.562116 3.719301 4.925470 6.004136 17 S 5.039893 5.872955 4.883285 4.883279 5.872952 18 O 5.173553 5.826826 5.246563 5.246570 5.826829 19 O 6.090025 6.992410 5.678278 5.678285 6.992412 11 12 13 14 15 11 C 0.000000 12 C 2.940544 0.000000 13 H 1.079941 4.020423 0.000000 14 H 1.081194 2.699138 1.799585 0.000000 15 H 4.020423 1.079941 5.100256 3.721169 0.000000 16 H 2.699138 1.081194 3.721169 2.080011 1.799585 17 S 3.642239 3.642239 4.198653 3.600652 4.198654 18 O 4.659076 4.659066 5.109091 4.833342 5.109077 19 O 3.854707 3.854697 4.379964 3.431474 4.379951 16 17 18 19 16 H 0.000000 17 S 3.600649 0.000000 18 O 4.833333 1.405107 0.000000 19 O 3.431463 1.406291 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117717 0.5695007 0.5426891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991561978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671388455E-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=6.58D-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= 54 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 0.000006781 0.000002510 -0.000008050 2 6 0.000050247 -0.000003991 -0.000053090 3 6 0.000087992 0.000002818 -0.000105257 4 6 0.000088000 -0.000002811 -0.000105280 5 6 0.000050247 0.000003991 -0.000053103 6 6 0.000006775 -0.000002513 -0.000008039 7 1 -0.000003595 -0.000000568 0.000001313 8 1 0.000004328 -0.000000429 -0.000004828 9 1 0.000004329 0.000000429 -0.000004835 10 1 -0.000003595 0.000000567 0.000001310 11 6 0.000125316 0.000003463 -0.000146743 12 6 0.000125319 -0.000003458 -0.000146752 13 1 0.000010498 0.000000243 -0.000012770 14 1 0.000014005 -0.000000117 -0.000014423 15 1 0.000010489 -0.000000243 -0.000012769 16 1 0.000014010 0.000000109 -0.000014431 17 16 -0.000260880 -0.000000026 0.000449684 18 8 -0.000426974 0.000000017 0.000190204 19 8 0.000096707 0.000000009 0.000047862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449684 RMS 0.000104713 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 = 0.016958411 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 = 13.68000 # 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 2.870484 0.729151 0.529864 2 6 0 1.961959 1.416360 -0.188432 3 6 0 0.933022 0.743941 -1.000559 4 6 0 0.933023 -0.743942 -1.000560 5 6 0 1.961960 -1.416360 -0.188434 6 6 0 2.870485 -0.729150 0.529864 7 1 0 3.629730 1.228958 1.129846 8 1 0 1.951970 2.506476 -0.200088 9 1 0 1.951972 -2.506476 -0.200090 10 1 0 3.629731 -1.228958 1.129846 11 6 0 0.043774 -1.470232 -1.698342 12 6 0 0.043771 1.470231 -1.698339 13 1 0 0.035730 -2.550073 -1.709439 14 1 0 -0.733811 -1.039816 -2.314045 15 1 0 0.035725 2.550072 -1.709435 16 1 0 -0.733814 1.039814 -2.314042 17 16 0 -2.111210 -0.000007 0.871691 18 8 0 -1.969970 0.000009 2.269737 19 8 0 -3.142008 0.000007 -0.084958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 1.089147 2.134114 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 C 3.674833 2.441754 1.343563 2.486006 3.780433 13 H 4.878895 4.664377 3.486857 2.137698 2.703539 14 H 4.920163 4.221161 2.772249 2.142689 3.453576 15 H 4.045500 2.703539 2.137698 3.486857 4.664377 16 H 4.601660 3.453576 2.142689 2.772249 4.221161 17 S 5.046364 4.440795 3.650497 3.650496 4.440792 18 O 5.195075 4.848578 4.435722 4.435727 4.848585 19 O 6.087669 5.297852 4.242361 4.242365 5.297857 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129645 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 C 3.674833 5.305031 4.658345 2.638139 4.573396 12 C 4.218113 4.573396 2.638140 4.658345 5.305031 13 H 4.045500 5.937968 5.614161 2.439676 4.766941 14 H 4.601660 6.004016 4.925283 3.719318 5.562073 15 H 4.878895 4.766941 2.439676 5.614161 5.937968 16 H 4.920163 5.562073 3.719318 4.925283 6.004016 17 S 5.046363 5.876682 4.892913 4.892908 5.876680 18 O 5.195078 5.845196 5.269158 5.269169 5.845200 19 O 6.087672 6.988741 5.678402 5.678411 6.988745 11 12 13 14 15 11 C 0.000000 12 C 2.940463 0.000000 13 H 1.079928 4.020327 0.000000 14 H 1.081197 2.698900 1.799616 0.000000 15 H 4.020327 1.079928 5.100145 3.720892 0.000000 16 H 2.698900 1.081197 3.720892 2.079630 1.799616 17 S 3.662047 3.662049 4.215973 3.623168 4.215975 18 O 4.686409 4.686399 5.134160 4.860080 5.134145 19 O 3.861841 3.861832 4.386327 3.442306 4.386313 16 17 18 19 16 H 0.000000 17 S 3.623168 0.000000 18 O 4.860072 1.405162 0.000000 19 O 3.442297 1.406315 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063805 0.5674299 0.5400089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622617985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107886006E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 55 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 0.000008901 0.000002284 -0.000010465 2 6 0.000047732 -0.000003630 -0.000050225 3 6 0.000081283 0.000002568 -0.000096410 4 6 0.000081280 -0.000002571 -0.000096398 5 6 0.000047738 0.000003630 -0.000050224 6 6 0.000008907 -0.000002284 -0.000010476 7 1 -0.000002977 -0.000000514 0.000000841 8 1 0.000004112 -0.000000390 -0.000004562 9 1 0.000004113 0.000000391 -0.000004559 10 1 -0.000002976 0.000000514 0.000000843 11 6 0.000114534 0.000003112 -0.000133024 12 6 0.000114528 -0.000003116 -0.000133013 13 1 0.000009589 0.000000219 -0.000011573 14 1 0.000012740 -0.000000109 -0.000013024 15 1 0.000009594 -0.000000219 -0.000011573 16 1 0.000012737 0.000000114 -0.000013019 17 16 -0.000246742 -0.000000031 0.000422861 18 8 -0.000407670 0.000000018 0.000168773 19 8 0.000102577 0.000000013 0.000045226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 RMS 0.000098375 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 = 0.019079835 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 = 13.92429 # 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 2.871327 0.729150 0.529269 2 6 0 1.964874 1.416351 -0.191651 3 6 0 0.938079 0.743928 -1.006489 4 6 0 0.938080 -0.743929 -1.006490 5 6 0 1.964875 -1.416351 -0.191652 6 6 0 2.871327 -0.729149 0.529269 7 1 0 3.628935 1.228952 1.131311 8 1 0 1.955055 2.506464 -0.203524 9 1 0 1.955057 -2.506464 -0.203525 10 1 0 3.628935 -1.228951 1.131311 11 6 0 0.050696 -1.470194 -1.706652 12 6 0 0.050692 1.470193 -1.706648 13 1 0 0.042681 -2.550021 -1.717912 14 1 0 -0.725493 -1.039634 -2.324019 15 1 0 0.042675 2.550019 -1.717907 16 1 0 -0.725497 1.039632 -2.324015 17 16 0 -2.116414 -0.000008 0.881065 18 8 0 -1.988750 0.000010 2.280469 19 8 0 -3.138648 0.000008 -0.084765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184167 3.393664 3.962720 3.470755 2.134115 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 C 3.674840 2.441762 1.343555 2.485963 3.780402 13 H 4.878936 4.664375 3.486827 2.137716 2.703610 14 H 4.920057 4.221010 2.772085 2.142616 3.453547 15 H 4.045570 2.703610 2.137716 3.486827 4.664375 16 H 4.601605 3.453547 2.142616 2.772085 4.221010 17 S 5.053018 4.451258 3.666910 3.666908 4.451255 18 O 5.217153 4.873247 4.463612 4.463617 4.873254 19 O 6.085104 5.297489 4.245315 4.245319 5.297494 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 C 3.674840 5.305018 4.658303 2.638151 4.573405 12 C 4.218105 4.573405 2.638151 4.658303 5.305018 13 H 4.045570 5.938006 5.614141 2.439764 4.767024 14 H 4.601605 6.003901 4.925104 3.719333 5.562032 15 H 4.878936 4.767024 2.439764 5.614141 5.938006 16 H 4.920057 5.562032 3.719333 4.925104 6.003901 17 S 5.053016 5.880646 4.902611 4.902605 5.880643 18 O 5.217156 5.864234 5.292082 5.292093 5.864238 19 O 6.085106 6.984936 5.678225 5.678234 6.984939 11 12 13 14 15 11 C 0.000000 12 C 2.940386 0.000000 13 H 1.079915 4.020237 0.000000 14 H 1.081200 2.698673 1.799646 0.000000 15 H 4.020237 1.079915 5.100040 3.720627 0.000000 16 H 2.698674 1.081200 3.720627 2.079266 1.799646 17 S 3.681588 3.681589 4.233076 3.645277 4.233079 18 O 4.713594 4.713583 5.159110 4.886510 5.159093 19 O 3.868324 3.868313 4.392114 3.452308 4.392099 16 17 18 19 16 H 0.000000 17 S 3.645276 0.000000 18 O 4.886501 1.405215 0.000000 19 O 3.452297 1.406339 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012472 0.5653372 0.5373540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296170278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515253563E-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=6.60D-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= 56 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 0.000011051 0.000002043 -0.000012722 2 6 0.000045323 -0.000003248 -0.000047443 3 6 0.000074757 0.000002307 -0.000087777 4 6 0.000074759 -0.000002307 -0.000087784 5 6 0.000045323 0.000003248 -0.000047446 6 6 0.000011050 -0.000002044 -0.000012720 7 1 -0.000002358 -0.000000456 0.000000412 8 1 0.000003897 -0.000000352 -0.000004283 9 1 0.000003897 0.000000352 -0.000004284 10 1 -0.000002358 0.000000456 0.000000412 11 6 0.000104001 0.000002758 -0.000119732 12 6 0.000103996 -0.000002756 -0.000119729 13 1 0.000008711 0.000000194 -0.000010410 14 1 0.000011487 -0.000000110 -0.000011670 15 1 0.000008708 -0.000000194 -0.000010409 16 1 0.000011487 0.000000108 -0.000011671 17 16 -0.000233357 -0.000000033 0.000396599 18 8 -0.000388578 0.000000020 0.000147426 19 8 0.000108206 0.000000014 0.000043233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396599 RMS 0.000092258 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 = 0.021601697 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 = 14.16858 # 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 2.872357 0.729148 0.528463 2 6 0 1.967851 1.416341 -0.194910 3 6 0 0.943063 0.743915 -1.012272 4 6 0 0.943064 -0.743916 -1.012274 5 6 0 1.967852 -1.416341 -0.194911 6 6 0 2.872358 -0.729148 0.528462 7 1 0 3.628432 1.228945 1.132422 8 1 0 1.958198 2.506451 -0.206990 9 1 0 1.958201 -2.506451 -0.206992 10 1 0 3.628432 -1.228944 1.132421 11 6 0 0.057428 -1.470158 -1.714655 12 6 0 0.057424 1.470157 -1.714651 13 1 0 0.049439 -2.549971 -1.726069 14 1 0 -0.717464 -1.039460 -2.333561 15 1 0 0.049433 2.549970 -1.726063 16 1 0 -0.717468 1.039458 -2.333557 17 16 0 -2.121606 -0.000009 0.890439 18 8 0 -2.007933 0.000011 2.291101 19 8 0 -3.134879 0.000009 -0.084822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 H 4.878975 4.664374 3.486797 2.137734 2.703677 14 H 4.919957 4.220865 2.771927 2.142546 3.453519 15 H 4.045637 2.703677 2.137734 3.486797 4.664374 16 H 4.601553 3.453519 2.142546 2.771927 4.220865 17 S 5.059878 4.461803 3.683195 3.683194 4.461799 18 O 5.239825 4.898275 4.491553 4.491558 4.898283 19 O 6.082322 5.296788 4.247725 4.247730 5.296794 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 H 4.045637 5.938043 5.614122 2.439848 4.767103 14 H 4.601553 6.003791 4.924932 3.719347 5.561992 15 H 4.878975 4.767103 2.439848 5.614122 5.938043 16 H 4.919957 5.561992 3.719347 4.924932 6.003791 17 S 5.059876 5.884880 4.912381 4.912375 5.884877 18 O 5.239829 5.883997 5.315346 5.315358 5.884002 19 O 6.082325 6.980998 5.677729 5.677739 6.981002 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 H 1.079903 4.020152 0.000000 14 H 1.081205 2.698458 1.799676 0.000000 15 H 4.020152 1.079903 5.099941 3.720375 0.000000 16 H 2.698458 1.081205 3.720375 2.078918 1.799676 17 S 3.700816 3.700818 4.249924 3.666913 4.249927 18 O 4.740590 4.740578 5.183902 4.912567 5.183884 19 O 3.874089 3.874077 4.397268 3.461389 4.397251 16 17 18 19 16 H 0.000000 17 S 3.666912 0.000000 18 O 4.912556 1.405267 0.000000 19 O 3.461378 1.406363 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963876 0.5632222 0.5347260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015277095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_irc_pm6_3.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894486638E-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=6.61D-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 0.000013213 0.000001787 -0.000014810 2 6 0.000043004 -0.000002847 -0.000044718 3 6 0.000068451 0.000002022 -0.000079434 4 6 0.000068452 -0.000002024 -0.000079435 5 6 0.000043006 0.000002847 -0.000044718 6 6 0.000013215 -0.000001788 -0.000014813 7 1 -0.000001739 -0.000000396 0.000000014 8 1 0.000003693 -0.000000311 -0.000004017 9 1 0.000003693 0.000000311 -0.000004017 10 1 -0.000001739 0.000000396 0.000000014 11 6 0.000093757 0.000002392 -0.000106918 12 6 0.000093751 -0.000002392 -0.000106911 13 1 0.000007856 0.000000168 -0.000009292 14 1 0.000010257 -0.000000100 -0.000010375 15 1 0.000007857 -0.000000168 -0.000009292 16 1 0.000010255 0.000000101 -0.000010373 17 16 -0.000220803 -0.000000035 0.000370969 18 8 -0.000369751 0.000000022 0.000126196 19 8 0.000113573 0.000000015 0.000041929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370969 RMS 0.000086391 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 = 0.024599519 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 = 14.41287 # 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 -14.41287 2 -0.01735 -14.16858 3 -0.01731 -13.92429 4 -0.01727 -13.68000 5 -0.01722 -13.43570 6 -0.01717 -13.19140 7 -0.01712 -12.94711 8 -0.01706 -12.70281 9 -0.01700 -12.45850 10 -0.01694 -12.21420 11 -0.01688 -11.96990 12 -0.01681 -11.72560 13 -0.01673 -11.48129 14 -0.01666 -11.23699 15 -0.01658 -10.99269 16 -0.01650 -10.74838 17 -0.01641 -10.50408 18 -0.01632 -10.25977 19 -0.01623 -10.01547 20 -0.01614 -9.77116 21 -0.01604 -9.52686 22 -0.01593 -9.28255 23 -0.01583 -9.03825 24 -0.01572 -8.79394 25 -0.01560 -8.54964 26 -0.01549 -8.30534 27 -0.01536 -8.06103 28 -0.01523 -7.81673 29 -0.01510 -7.57243 30 -0.01495 -7.32813 31 -0.01480 -7.08382 32 -0.01464 -6.83952 33 -0.01447 -6.59522 34 -0.01429 -6.35092 35 -0.01409 -6.10661 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 -4.39656 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 -1.95407 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 2.19838 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 5.12780 82 -0.08414 5.37178 83 -0.08540 5.61583 84 -0.08648 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 7.32416 91 -0.09145 7.56841 92 -0.09202 7.81269 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 9.27848 99 -0.09556 9.52278 100 -0.09601 9.76709 101 -0.09645 10.01139 102 -0.09687 10.25569 103 -0.09728 10.50000 104 -0.09768 10.74430 105 -0.09807 10.98860 106 -0.09845 11.23291 107 -0.09881 11.47721 108 -0.09916 11.72151 109 -0.09950 11.96582 110 -0.09983 12.21012 111 -0.10014 12.45443 112 -0.10045 12.69873 113 -0.10075 12.94303 114 -0.10103 13.18734 115 -0.10130 13.43164 116 -0.10157 13.67595 117 -0.10182 13.92025 118 -0.10207 14.16455 119 -0.10230 14.40886 120 -0.10252 14.65316 121 -0.10274 14.89747 122 -0.10295 15.14177 123 -0.10314 15.38607 124 -0.10333 15.63038 125 -0.10351 15.87468 126 -0.10369 16.11898 127 -0.10385 16.36329 128 -0.10400 16.60759 129 -0.10415 16.85189 130 -0.10429 17.09620 131 -0.10442 17.34050 132 -0.10455 17.58480 133 -0.10467 17.82911 134 -0.10478 18.07341 135 -0.10488 18.31772 136 -0.10498 18.56202 137 -0.10507 18.80632 138 -0.10515 19.05063 139 -0.10523 19.29493 140 -0.10529 19.53924 141 -0.10536 19.78354 142 -0.10541 20.02785 143 -0.10547 20.27216 144 -0.10551 20.51646 145 -0.10555 20.76077 -------------------------------------------------------------------------- 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 2.872357 0.729148 0.528463 2 6 0 1.967851 1.416341 -0.194910 3 6 0 0.943063 0.743915 -1.012272 4 6 0 0.943064 -0.743916 -1.012274 5 6 0 1.967852 -1.416341 -0.194911 6 6 0 2.872358 -0.729148 0.528462 7 1 0 3.628432 1.228945 1.132422 8 1 0 1.958198 2.506451 -0.206990 9 1 0 1.958201 -2.506451 -0.206992 10 1 0 3.628432 -1.228944 1.132421 11 6 0 0.057428 -1.470158 -1.714655 12 6 0 0.057424 1.470157 -1.714651 13 1 0 0.049439 -2.549971 -1.726069 14 1 0 -0.717464 -1.039460 -2.333561 15 1 0 0.049433 2.549970 -1.726063 16 1 0 -0.717468 1.039458 -2.333557 17 16 0 -2.121606 -0.000009 0.890439 18 8 0 -2.007933 0.000011 2.291101 19 8 0 -3.134879 0.000009 -0.084822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 H 4.878975 4.664374 3.486797 2.137734 2.703677 14 H 4.919957 4.220865 2.771927 2.142546 3.453519 15 H 4.045637 2.703677 2.137734 3.486797 4.664374 16 H 4.601553 3.453519 2.142546 2.771927 4.220865 17 S 5.059878 4.461803 3.683195 3.683194 4.461799 18 O 5.239825 4.898275 4.491553 4.491558 4.898283 19 O 6.082322 5.296788 4.247725 4.247730 5.296794 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 H 4.045637 5.938043 5.614122 2.439848 4.767103 14 H 4.601553 6.003791 4.924932 3.719347 5.561992 15 H 4.878975 4.767103 2.439848 5.614122 5.938043 16 H 4.919957 5.561992 3.719347 4.924932 6.003791 17 S 5.059876 5.884880 4.912381 4.912375 5.884877 18 O 5.239829 5.883997 5.315346 5.315358 5.884002 19 O 6.082325 6.980998 5.677729 5.677739 6.981002 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 H 1.079903 4.020152 0.000000 14 H 1.081205 2.698458 1.799676 0.000000 15 H 4.020152 1.079903 5.099941 3.720375 0.000000 16 H 2.698458 1.081205 3.720375 2.078918 1.799676 17 S 3.700816 3.700818 4.249924 3.666913 4.249927 18 O 4.740590 4.740578 5.183902 4.912567 5.183884 19 O 3.874089 3.874077 4.397268 3.461389 4.397251 16 17 18 19 16 H 0.000000 17 S 3.666912 0.000000 18 O 4.912556 1.405267 0.000000 19 O 3.461378 1.406363 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963876 0.5632222 0.5347260 ********************************************************************** 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 4.133031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133031 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.369079 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 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 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 C -0.369079 13 H 0.158428 14 H 0.163994 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021894 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046657 12 C -0.046656 17 S 1.143274 18 O -0.567730 19 O -0.576386 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 C -0.369079 13 H 0.158428 14 H 0.163994 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021894 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046657 12 C -0.046656 17 S 1.143274 18 O -0.567730 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015277095D+02 E-N=-5.697957745715D+02 KE=-3.403485715487D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 15 minutes 6.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 20:06:25 2017.