Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8764. 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 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.01054 0.27171 -0.59287 C 2.13034 1.19743 -0.14335 C 0.88533 0.81543 0.51381 C 0.58463 -0.60646 0.6463 C 1.56566 -1.55527 0.12462 C 2.71878 -1.13949 -0.4511 H 0.0664 2.8051 0.56458 H 3.94752 0.55315 -1.06816 H 2.32769 2.26495 -0.24797 C -0.043 1.76562 0.85109 C -0.63163 -1.04448 1.1055 H 1.33712 -2.61443 0.23606 H 3.45792 -1.8488 -0.82394 H -1.24722 -0.46902 1.7891 S -1.98393 -0.16858 -0.60378 O -3.255 -0.65114 -0.1675 O -1.4592 1.18647 -0.55396 H -0.86733 1.59259 1.5333 H -0.88961 -2.09571 1.12527 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 3.010544 0.271706 -0.592872 2 6 0 2.130338 1.197428 -0.143349 3 6 0 0.885332 0.815431 0.513812 4 6 0 0.584629 -0.606464 0.646304 5 6 0 1.565657 -1.555273 0.124615 6 6 0 2.718784 -1.139488 -0.451097 7 1 0 0.066398 2.805103 0.564575 8 1 0 3.947519 0.553147 -1.068157 9 1 0 2.327692 2.264948 -0.247967 10 6 0 -0.042995 1.765621 0.851088 11 6 0 -0.631633 -1.044484 1.105501 12 1 0 1.337115 -2.614434 0.236064 13 1 0 3.457920 -1.848798 -0.823937 14 1 0 -1.247215 -0.469024 1.789095 15 16 0 -1.983925 -0.168582 -0.603783 16 8 0 -3.255002 -0.651138 -0.167501 17 8 0 -1.459203 1.186467 -0.553963 18 1 0 -0.867327 1.592590 1.533296 19 1 0 -0.889611 -2.095708 1.125268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354177 0.000000 3 C 2.457013 1.458706 0.000000 4 C 2.862133 2.503357 1.459370 0.000000 5 C 2.437281 2.822770 2.496909 1.461100 0.000000 6 C 1.447996 2.429435 2.848562 2.458256 1.354261 7 H 4.052873 2.710281 2.152214 3.451671 4.631870 8 H 1.087670 2.138344 3.456647 3.948810 3.397265 9 H 2.135008 1.090639 2.182157 3.476060 3.913260 10 C 3.693359 2.456649 1.370550 2.462242 3.760833 11 C 4.228745 3.770183 2.471955 1.371866 2.459904 12 H 3.437631 3.911962 3.470623 2.183226 1.089254 13 H 2.179466 3.391927 3.937753 3.458439 2.136953 14 H 4.934669 4.233115 2.797129 2.163449 3.444224 15 S 5.013850 4.359489 3.232636 2.889970 3.879821 16 O 6.347413 5.693827 4.444927 3.925180 4.913405 17 O 4.562558 3.612967 2.602817 2.971951 4.138524 18 H 4.615540 3.457353 2.171437 2.780426 4.220525 19 H 4.875230 4.644806 3.463962 2.149567 2.705867 6 7 8 9 10 6 C 0.000000 7 H 4.860714 0.000000 8 H 2.180726 4.774958 0.000000 9 H 3.432841 2.462812 2.495358 0.000000 10 C 4.214590 1.083780 4.591056 2.660339 0.000000 11 C 3.695581 3.949578 5.314682 4.641317 2.882345 12 H 2.134635 5.576201 4.306828 5.002389 4.633340 13 H 1.090162 5.923612 2.463471 4.304888 5.303408 14 H 4.604034 3.734292 6.016144 4.940059 2.706223 15 S 4.804315 3.796273 5.993210 4.963740 3.102418 16 O 6.000419 4.849045 7.357839 6.298929 4.146714 17 O 4.782910 2.489692 5.467918 3.949345 2.077314 18 H 4.925673 1.811201 5.570524 3.719289 1.083915 19 H 4.052135 5.024567 5.935097 5.590361 3.962549 11 12 13 14 15 11 C 0.000000 12 H 2.663951 0.000000 13 H 4.592831 2.491508 0.000000 14 H 1.085079 3.700466 5.556078 0.000000 15 S 2.348947 4.209138 5.699585 2.521680 0.000000 16 O 2.942332 5.010482 6.850447 2.809385 1.427879 17 O 2.901006 4.784390 5.784792 2.876719 1.453951 18 H 2.681925 4.923558 6.008948 2.111871 2.985904 19 H 1.082597 2.453175 4.770890 1.792944 2.810864 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 3.691615 2.207239 0.000000 19 H 3.058285 3.730539 3.710866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114346 0.6908634 0.5919478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3176800043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778662938E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795459 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055087 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543503 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821413 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633204 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852412 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 C -0.221158 2 C -0.069755 3 C -0.142602 4 C 0.204541 5 C -0.259811 6 C -0.055087 7 H 0.147765 8 H 0.154488 9 H 0.143319 10 C -0.089074 11 C -0.543503 12 H 0.160588 13 H 0.141271 14 H 0.178587 15 S 1.198166 16 O -0.633204 17 O -0.638814 18 H 0.147588 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066670 2 C 0.073564 3 C -0.142602 4 C 0.204541 5 C -0.099223 6 C 0.086184 10 C 0.206279 11 C -0.188221 15 S 1.198166 16 O -0.633204 17 O -0.638814 APT charges: 1 1 C -0.221158 2 C -0.069755 3 C -0.142602 4 C 0.204541 5 C -0.259811 6 C -0.055087 7 H 0.147765 8 H 0.154488 9 H 0.143319 10 C -0.089074 11 C -0.543503 12 H 0.160588 13 H 0.141271 14 H 0.178587 15 S 1.198166 16 O -0.633204 17 O -0.638814 18 H 0.147588 19 H 0.176694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066670 2 C 0.073564 3 C -0.142602 4 C 0.204541 5 C -0.099223 6 C 0.086184 10 C 0.206279 11 C -0.188221 15 S 1.198166 16 O -0.633204 17 O -0.638814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5585 Z= -0.3801 Tot= 2.9005 N-N= 3.373176800043D+02 E-N=-6.031521405205D+02 KE=-3.430474005239D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.279 14.941 106.598 -18.802 -1.834 37.929 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001409 -0.000004821 -0.000001172 2 6 -0.000004606 0.000001133 0.000004336 3 6 0.000014083 -0.000014953 -0.000000442 4 6 0.000007828 0.000004397 -0.000005173 5 6 -0.000002501 0.000001307 0.000001508 6 6 0.000001884 0.000003473 -0.000000773 7 1 0.000003502 0.000002920 0.000004253 8 1 -0.000000552 -0.000000125 0.000000242 9 1 0.000000148 0.000000176 0.000000087 10 6 -0.000028182 0.000000901 -0.000022131 11 6 -0.000011960 0.000004993 -0.000002038 12 1 -0.000000152 -0.000000258 -0.000000085 13 1 -0.000000047 -0.000000063 -0.000000056 14 1 0.000000704 -0.000001157 -0.000001109 15 16 0.000002588 -0.000019564 0.000006597 16 8 0.000000837 -0.000000257 0.000001153 17 8 0.000013329 0.000020460 0.000010919 18 1 0.000002073 -0.000000367 0.000005174 19 1 -0.000000383 0.000001803 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028182 RMS 0.000007620 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 0.2694 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 3.057732 0.272284 -0.573636 2 6 0 2.175078 1.198113 -0.124451 3 6 0 0.931603 0.813358 0.528737 4 6 0 0.632349 -0.604070 0.661459 5 6 0 1.612268 -1.553228 0.144106 6 6 0 2.766677 -1.137150 -0.432162 7 1 0 0.093329 2.798922 0.557696 8 1 0 3.994812 0.555572 -1.047451 9 1 0 2.372555 2.265581 -0.228706 10 6 0 -0.011830 1.761208 0.853773 11 6 0 -0.594676 -1.039340 1.109506 12 1 0 1.384413 -2.612416 0.255816 13 1 0 3.505285 -1.847452 -0.804320 14 1 0 -1.197617 -0.470932 1.810886 15 16 0 -1.930257 -0.169368 -0.579485 16 8 0 -3.206427 -0.647218 -0.148228 17 8 0 -1.399230 1.190519 -0.523147 18 1 0 -0.818539 1.591628 1.558888 19 1 0 -0.849639 -2.091488 1.129828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355730 0.000000 3 C 2.455282 1.456339 0.000000 4 C 2.859359 2.499106 1.454740 0.000000 5 C 2.436598 2.821126 2.492383 1.459039 0.000000 6 C 1.446109 2.428606 2.845225 2.456733 1.355679 7 H 4.056044 2.713226 2.155460 3.446979 4.628114 8 H 1.087599 2.139209 3.454573 3.946048 3.397552 9 H 2.135808 1.090575 2.181517 3.472118 3.911563 10 C 3.698188 2.461009 1.376275 2.458961 3.758564 11 C 4.230059 3.768339 2.469678 1.376879 2.463063 12 H 3.436492 3.910228 3.466331 2.182567 1.089164 13 H 2.178715 3.392217 3.934564 3.456627 2.137661 14 H 4.934198 4.231585 2.797657 2.165107 3.441653 15 S 5.007506 4.350958 3.222444 2.880253 3.871451 16 O 6.345561 5.689148 4.440141 3.923475 4.911836 17 O 4.550848 3.596484 2.584858 2.958235 4.128256 18 H 4.616687 3.456910 2.174836 2.780566 4.219070 19 H 4.874090 4.641509 3.460096 2.151295 2.705986 6 7 8 9 10 6 C 0.000000 7 H 4.859966 0.000000 8 H 2.179955 4.778146 0.000000 9 H 3.431516 2.469363 2.495233 0.000000 10 C 4.215947 1.084238 4.595801 2.666729 0.000000 11 C 3.699324 3.938287 5.315976 4.638725 2.871964 12 H 2.135504 5.571410 4.306836 5.000604 4.629863 13 H 1.090216 5.923286 2.464401 4.304817 5.304884 14 H 4.603340 3.732154 6.015407 4.939086 2.702703 15 S 4.797864 3.768133 5.987568 4.956431 3.075989 16 O 5.999886 4.823132 7.356164 6.294118 4.124315 17 O 4.772956 2.446000 5.456532 3.933042 2.036289 18 H 4.925879 1.814235 5.570885 3.719245 1.084769 19 H 4.053186 5.013246 5.934322 5.586788 3.952391 11 12 13 14 15 11 C 0.000000 12 H 2.668360 0.000000 13 H 4.596243 2.491417 0.000000 14 H 1.085616 3.697442 5.554404 0.000000 15 S 2.322352 4.201577 5.693122 2.518249 0.000000 16 O 2.925218 5.010096 6.849679 2.811498 1.429313 17 O 2.878391 4.776795 5.776037 2.872068 1.460977 18 H 2.678443 4.921888 6.008950 2.112192 2.984905 19 H 1.082790 2.454842 4.771357 1.791964 2.789988 16 17 18 19 16 O 0.000000 17 O 2.604573 0.000000 18 H 3.691705 2.198399 0.000000 19 H 3.045290 3.715635 3.708154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254365 0.6935049 0.5933566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6709543870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.089557 0.001997 0.034227 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392683986155E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016742 -0.000258348 0.000086820 2 6 -0.000486555 -0.000001106 0.000216566 3 6 0.000252410 -0.000767560 -0.000501918 4 6 0.000455017 0.000345915 -0.000533764 5 6 -0.000269697 0.000152252 0.000261980 6 6 0.000162151 0.000285021 0.000021874 7 1 -0.000150520 -0.000071966 -0.000170098 8 1 -0.000006424 0.000011758 0.000018590 9 1 -0.000025584 -0.000005514 0.000006097 10 6 -0.002639825 -0.000547478 -0.001940241 11 6 -0.001715527 0.000539184 -0.001641130 12 1 -0.000004082 0.000008698 0.000009989 13 1 -0.000005296 0.000003241 0.000008722 14 1 0.000118050 -0.000117805 0.000042140 15 16 0.001720409 -0.001095880 0.001866496 16 8 0.000129366 0.000378146 0.000184829 17 8 0.002307247 0.001062537 0.002092553 18 1 0.000189206 0.000057285 0.000058538 19 1 -0.000047089 0.000021619 -0.000088045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639825 RMS 0.000815611 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 = 0.000003652 at pt 43 Maximum DWI gradient std dev = 0.070391598 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.26924 # 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 3.057599 0.271287 -0.572839 2 6 0 2.172423 1.197627 -0.123266 3 6 0 0.931303 0.809578 0.525541 4 6 0 0.633493 -0.602359 0.658296 5 6 0 1.611207 -1.552100 0.145554 6 6 0 2.767263 -1.135726 -0.431770 7 1 0 0.075431 2.792109 0.536010 8 1 0 3.994388 0.556793 -1.045735 9 1 0 2.370248 2.264940 -0.227592 10 6 0 -0.029280 1.755546 0.838083 11 6 0 -0.605583 -1.034775 1.096002 12 1 0 1.383952 -2.611333 0.256976 13 1 0 3.504789 -1.847414 -0.803592 14 1 0 -1.193216 -0.474881 1.817399 15 16 0 -1.924835 -0.171672 -0.573980 16 8 0 -3.205839 -0.645172 -0.147148 17 8 0 -1.386346 1.195064 -0.510710 18 1 0 -0.814902 1.590966 1.568737 19 1 0 -0.855468 -2.088312 1.119100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357851 0.000000 3 C 2.453025 1.453242 0.000000 4 C 2.855738 2.493811 1.449097 0.000000 5 C 2.435750 2.819260 2.486802 1.456309 0.000000 6 C 1.443565 2.427662 2.841021 2.454730 1.357622 7 H 4.059238 2.715583 2.159410 3.442208 4.624199 8 H 1.087527 2.140367 3.451854 3.942457 3.397962 9 H 2.136890 1.090493 2.180791 3.467350 3.909626 10 C 3.704396 2.466366 1.383928 2.455872 3.756503 11 C 4.231990 3.766637 2.467607 1.383431 2.466807 12 H 3.434995 3.908254 3.461164 2.181794 1.089052 13 H 2.177641 3.392687 3.930526 3.454218 2.138631 14 H 4.933501 4.229774 2.798627 2.167173 3.438060 15 S 5.002087 4.343461 3.213927 2.872114 3.863536 16 O 6.344428 5.685260 4.436751 3.923142 4.910410 17 O 4.539369 3.579798 2.567862 2.945684 4.118606 18 H 4.617809 3.455676 2.179003 2.781622 4.217857 19 H 4.872624 4.637779 3.455811 2.153463 2.705513 6 7 8 9 10 6 C 0.000000 7 H 4.859057 0.000000 8 H 2.178854 4.780875 0.000000 9 H 3.429845 2.475314 2.494985 0.000000 10 C 4.218131 1.084746 4.601703 2.674487 0.000000 11 C 3.704102 3.927137 5.317881 4.636334 2.860863 12 H 2.136666 5.566621 4.306792 4.998563 4.626504 13 H 1.090274 5.922854 2.465472 4.304697 5.307171 14 H 4.602268 3.731574 6.014409 4.938308 2.699743 15 S 4.792225 3.743947 5.982509 4.950233 3.049791 16 O 5.999967 4.800868 7.354960 6.290308 4.101787 17 O 4.763537 2.404780 5.444808 3.916221 1.993743 18 H 4.926335 1.817130 5.570838 3.718362 1.085423 19 H 4.054233 5.002506 5.933312 5.582976 3.941675 11 12 13 14 15 11 C 0.000000 12 H 2.673528 0.000000 13 H 4.600435 2.491250 0.000000 14 H 1.085913 3.693392 5.551999 0.000000 15 S 2.296566 4.194104 5.686973 2.519107 0.000000 16 O 2.908357 5.009520 6.849003 2.817640 1.430859 17 O 2.857148 4.769964 5.767639 2.871604 1.470354 18 H 2.676155 4.920873 6.009171 2.114871 2.988324 19 H 1.083012 2.455975 4.771438 1.790210 2.771926 16 17 18 19 16 O 0.000000 17 O 2.613274 0.000000 18 H 3.696100 2.192575 0.000000 19 H 3.034844 3.703872 3.706872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385912 0.6958903 0.5946085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9873948811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000204 -0.000077 -0.000119 Rot= 1.000000 0.000030 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465160647082E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020108 -0.000517280 0.000223542 2 6 -0.001007885 -0.000077580 0.000503292 3 6 0.000321978 -0.001535816 -0.001149752 4 6 0.000807683 0.000665618 -0.001177542 5 6 -0.000516358 0.000379907 0.000577207 6 6 0.000319660 0.000588804 0.000060684 7 1 -0.000427648 -0.000160903 -0.000505184 8 1 -0.000012214 0.000031047 0.000040233 9 1 -0.000060185 -0.000016269 0.000024622 10 6 -0.006186864 -0.001633324 -0.004937903 11 6 -0.003908641 0.001440530 -0.004133201 12 1 -0.000011998 0.000025660 0.000026120 13 1 -0.000016289 0.000003533 0.000015901 14 1 0.000220111 -0.000200139 0.000139057 15 16 0.004335490 -0.002416674 0.004580399 16 8 0.000242720 0.000823188 0.000461364 17 8 0.005717010 0.002462101 0.005312878 18 1 0.000298501 0.000064530 0.000185115 19 1 -0.000135178 0.000073068 -0.000246831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186864 RMS 0.001978623 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 = 0.000005302 at pt 68 Maximum DWI gradient std dev = 0.038227474 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 3.057593 0.269970 -0.572136 2 6 0 2.169771 1.197191 -0.121826 3 6 0 0.931640 0.805467 0.522297 4 6 0 0.635279 -0.600533 0.655006 5 6 0 1.610018 -1.550928 0.147140 6 6 0 2.768038 -1.134145 -0.431528 7 1 0 0.059479 2.785973 0.516703 8 1 0 3.993879 0.557958 -1.044398 9 1 0 2.368115 2.264265 -0.226601 10 6 0 -0.047300 1.750057 0.822499 11 6 0 -0.616715 -1.030180 1.083094 12 1 0 1.383441 -2.610254 0.257898 13 1 0 3.504163 -1.847461 -0.803160 14 1 0 -1.187438 -0.479669 1.825367 15 16 0 -1.919838 -0.174316 -0.568819 16 8 0 -3.205505 -0.643485 -0.146054 17 8 0 -1.373233 1.200671 -0.498455 18 1 0 -0.809658 1.591474 1.579634 19 1 0 -0.860308 -2.085364 1.110019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360421 0.000000 3 C 2.450351 1.449590 0.000000 4 C 2.851536 2.487960 1.443010 0.000000 5 C 2.434851 2.817414 2.480632 1.453029 0.000000 6 C 1.440538 2.426719 2.836236 2.452337 1.359990 7 H 4.062577 2.717587 2.164047 3.437891 4.620547 8 H 1.087473 2.141757 3.448638 3.938307 3.398521 9 H 2.138221 1.090397 2.180000 3.462227 3.907696 10 C 3.711607 2.472411 1.393088 2.453415 3.754906 11 C 4.234468 3.765305 2.466069 1.391167 2.470937 12 H 3.433282 3.906295 3.455602 2.180922 1.088934 13 H 2.176306 3.393335 3.925906 3.451314 2.139809 14 H 4.932572 4.227798 2.800010 2.169482 3.433628 15 S 4.997222 4.336559 3.206467 2.864966 3.855845 16 O 6.343685 5.681748 4.434198 3.923667 4.909040 17 O 4.528119 3.562968 2.551579 2.934098 4.109486 18 H 4.618671 3.453610 2.183549 2.783465 4.216819 19 H 4.871056 4.634004 3.451579 2.156048 2.704675 6 7 8 9 10 6 C 0.000000 7 H 4.858267 0.000000 8 H 2.177500 4.783366 0.000000 9 H 3.427991 2.480823 2.494671 0.000000 10 C 4.221058 1.085372 4.608419 2.683142 0.000000 11 C 3.709642 3.916766 5.320336 4.634423 2.849888 12 H 2.138063 5.562294 4.306730 4.996524 4.623647 13 H 1.090325 5.922549 2.466588 4.304569 5.310159 14 H 4.600837 3.732535 6.013174 4.937783 2.697654 15 S 4.787098 3.722816 5.977829 4.944728 3.024132 16 O 6.000454 4.781270 7.354019 6.287029 4.079387 17 O 4.754574 2.365669 5.432957 3.899080 1.950601 18 H 4.926832 1.819903 5.570248 3.716635 1.086090 19 H 4.055376 4.992790 5.932266 5.579296 3.931171 11 12 13 14 15 11 C 0.000000 12 H 2.679218 0.000000 13 H 4.605164 2.491015 0.000000 14 H 1.086166 3.688600 5.548975 0.000000 15 S 2.271442 4.186754 5.681031 2.522256 0.000000 16 O 2.891742 5.008970 6.848429 2.825939 1.432406 17 O 2.837307 4.763872 5.759596 2.873710 1.481323 18 H 2.675229 4.920487 6.009411 2.119607 2.994389 19 H 1.083271 2.456833 4.771316 1.788014 2.755577 16 17 18 19 16 O 0.000000 17 O 2.623417 0.000000 18 H 3.703123 2.188332 0.000000 19 H 3.026001 3.694362 3.707053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509228 0.6981077 0.5957364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2755229033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611943901907E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063806 -0.000967514 0.000377882 2 6 -0.001684001 -0.000182772 0.000986710 3 6 0.000583601 -0.002613810 -0.002021914 4 6 0.001431046 0.001087281 -0.002077434 5 6 -0.000867219 0.000711596 0.001044185 6 6 0.000593502 0.001042114 0.000068663 7 1 -0.000735011 -0.000278543 -0.000871324 8 1 -0.000024909 0.000056177 0.000055801 9 1 -0.000103141 -0.000033094 0.000045298 10 6 -0.011176478 -0.003113552 -0.009074080 11 6 -0.006881111 0.002714610 -0.007336247 12 1 -0.000025316 0.000049437 0.000039404 13 1 -0.000035949 0.000000355 0.000015974 14 1 0.000386681 -0.000324640 0.000334953 15 16 0.007509393 -0.004572574 0.007912625 16 8 0.000234390 0.001239656 0.000863879 17 8 0.010485829 0.004943245 0.009634766 18 1 0.000467276 0.000104982 0.000415826 19 1 -0.000222390 0.000137047 -0.000414968 ------------------------------------------------------------------- Cartesian Forces: Max 0.011176478 RMS 0.003566137 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016140718 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # 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 3.057696 0.268376 -0.571508 2 6 0 2.167130 1.196823 -0.120157 3 6 0 0.932506 0.801203 0.518986 4 6 0 0.637566 -0.598748 0.651600 5 6 0 1.608708 -1.549736 0.148843 6 6 0 2.768989 -1.132440 -0.431412 7 1 0 0.045224 2.780474 0.499586 8 1 0 3.993293 0.559081 -1.043408 9 1 0 2.366145 2.263584 -0.225719 10 6 0 -0.065773 1.744720 0.807017 11 6 0 -0.627961 -1.025599 1.070792 12 1 0 1.382918 -2.609217 0.258600 13 1 0 3.503429 -1.847580 -0.802972 14 1 0 -1.180628 -0.485063 1.834181 15 16 0 -1.915200 -0.177251 -0.563962 16 8 0 -3.205367 -0.642079 -0.144942 17 8 0 -1.359977 1.207191 -0.486345 18 1 0 -0.803099 1.592986 1.590928 19 1 0 -0.864468 -2.082607 1.102124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363392 0.000000 3 C 2.447348 1.445447 0.000000 4 C 2.846914 2.481783 1.436815 0.000000 5 C 2.433927 2.815632 2.474100 1.449227 0.000000 6 C 1.437102 2.425814 2.831059 2.449633 1.362748 7 H 4.066063 2.719287 2.169138 3.434111 4.617166 8 H 1.087447 2.143356 3.445013 3.933766 3.399238 9 H 2.139782 1.090289 2.179097 3.456966 3.905819 10 C 3.719675 2.479052 1.403477 2.451669 3.753734 11 C 4.237403 3.764313 2.465107 1.399816 2.475358 12 H 3.431399 3.904405 3.449874 2.179905 1.088819 13 H 2.174747 3.394160 3.920876 3.447975 2.141175 14 H 4.931368 4.225595 2.801705 2.171924 3.428453 15 S 4.992828 4.330181 3.199935 2.858648 3.848342 16 O 6.343252 5.678548 4.432365 3.924856 4.907695 17 O 4.517130 3.546081 2.535941 2.923442 4.100878 18 H 4.619141 3.450655 2.188220 2.785956 4.215819 19 H 4.869449 4.630250 3.447539 2.158916 2.703571 6 7 8 9 10 6 C 0.000000 7 H 4.857627 0.000000 8 H 2.175937 4.785673 0.000000 9 H 3.426013 2.485944 2.494304 0.000000 10 C 4.224645 1.086103 4.615823 2.692580 0.000000 11 C 3.715817 3.907128 5.323255 4.632962 2.839067 12 H 2.139668 5.558441 4.306668 4.994546 4.621281 13 H 1.090360 5.922392 2.467752 4.304452 5.313745 14 H 4.599073 3.734647 6.011672 4.937392 2.696275 15 S 4.782424 3.704394 5.973470 4.939838 2.998990 16 O 6.001287 4.763993 7.353280 6.284199 4.057104 17 O 4.746077 2.328491 5.421058 3.881737 1.907011 18 H 4.927232 1.822308 5.569027 3.714030 1.086825 19 H 4.056668 4.983989 5.931245 5.575787 3.920897 11 12 13 14 15 11 C 0.000000 12 H 2.685356 0.000000 13 H 4.610317 2.490701 0.000000 14 H 1.086454 3.683240 5.545396 0.000000 15 S 2.247021 4.179551 5.675268 2.526942 0.000000 16 O 2.875434 5.008476 6.847932 2.835693 1.433936 17 O 2.818843 4.758507 5.751921 2.877626 1.493646 18 H 2.675482 4.920597 6.009529 2.126026 3.002342 19 H 1.083597 2.457559 4.771074 1.785501 2.740485 16 17 18 19 16 O 0.000000 17 O 2.634733 0.000000 18 H 3.712095 2.184951 0.000000 19 H 3.018294 3.686670 3.708461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624682 0.7001770 0.5967492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5398697609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854340388184E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153021 -0.001619495 0.000548289 2 6 -0.002484403 -0.000270537 0.001662346 3 6 0.001058626 -0.003872808 -0.003129330 4 6 0.002315466 0.001483799 -0.003223555 5 6 -0.001327941 0.001105221 0.001657696 6 6 0.000998974 0.001637371 0.000042228 7 1 -0.001039973 -0.000401961 -0.001226348 8 1 -0.000044376 0.000086430 0.000062563 9 1 -0.000150549 -0.000053190 0.000064166 10 6 -0.017405516 -0.004879427 -0.014112103 11 6 -0.010487820 0.004235639 -0.010984974 12 1 -0.000040517 0.000075663 0.000046727 13 1 -0.000063639 -0.000006554 0.000008572 14 1 0.000617205 -0.000494748 0.000603692 15 16 0.011011063 -0.007616241 0.011644371 16 8 0.000104588 0.001618615 0.001374708 17 8 0.016383280 0.008572531 0.014835688 18 1 0.000710266 0.000195287 0.000709431 19 1 -0.000307754 0.000204405 -0.000584167 ------------------------------------------------------------------- Cartesian Forces: Max 0.017405516 RMS 0.005503477 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 = 0.000003969 at pt 69 Maximum DWI gradient std dev = 0.008345501 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # 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 3.057877 0.266581 -0.570922 2 6 0 2.164516 1.196532 -0.118309 3 6 0 0.933701 0.797021 0.515589 4 6 0 0.640120 -0.597172 0.648097 5 6 0 1.607310 -1.548555 0.150638 6 6 0 2.770084 -1.130657 -0.431378 7 1 0 0.032357 2.775493 0.484330 8 1 0 3.992641 0.560189 -1.042699 9 1 0 2.364301 2.262922 -0.224943 10 6 0 -0.084551 1.739453 0.791588 11 6 0 -0.639195 -1.021064 1.059011 12 1 0 1.382420 -2.608253 0.259117 13 1 0 3.502611 -1.847758 -0.802961 14 1 0 -1.173138 -0.490879 1.843273 15 16 0 -1.910819 -0.180438 -0.559334 16 8 0 -3.205379 -0.640862 -0.143809 17 8 0 -1.346627 1.214478 -0.474319 18 1 0 -0.795505 1.595357 1.602017 19 1 0 -0.868244 -2.080013 1.094920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366661 0.000000 3 C 2.444176 1.440951 0.000000 4 C 2.842117 2.475587 1.430916 0.000000 5 C 2.433005 2.813949 2.467521 1.445009 0.000000 6 C 1.433378 2.424981 2.825773 2.446757 1.365806 7 H 4.069640 2.720734 2.174339 3.430898 4.614023 8 H 1.087457 2.145104 3.441143 3.929080 3.400097 9 H 2.141525 1.090171 2.178043 3.451831 3.904030 10 C 3.728356 2.486157 1.414634 2.450622 3.752892 11 C 4.240644 3.763590 2.464699 1.408965 2.479954 12 H 3.429401 3.902629 3.444273 2.178707 1.088717 13 H 2.173030 3.395136 3.915703 3.444327 2.142671 14 H 4.929866 4.223161 2.803605 2.174316 3.422657 15 S 4.988778 4.324223 3.194085 2.852867 3.840968 16 O 6.343048 5.675600 4.431061 3.926435 4.906381 17 O 4.506384 3.529191 2.520731 2.913598 4.092757 18 H 4.619077 3.446782 2.192674 2.788936 4.214760 19 H 4.867850 4.626586 3.443828 2.161858 2.702310 6 7 8 9 10 6 C 0.000000 7 H 4.857127 0.000000 8 H 2.174240 4.787822 0.000000 9 H 3.423982 2.490735 2.493896 0.000000 10 C 4.228725 1.086947 4.623718 2.702634 0.000000 11 C 3.722426 3.898088 5.326486 4.631857 2.828356 12 H 2.141421 5.555008 4.306623 4.992670 4.619316 13 H 1.090368 5.922350 2.468970 4.304364 5.317744 14 H 4.596995 3.737530 6.009896 4.937045 2.695448 15 S 4.778090 3.688183 5.969340 4.935431 2.974260 16 O 6.002396 4.748576 7.352688 6.281711 4.034902 17 O 4.738018 2.292897 5.409153 3.864248 1.863050 18 H 4.927401 1.824089 5.567086 3.710499 1.087665 19 H 4.058114 4.975926 5.930285 5.572475 3.910819 11 12 13 14 15 11 C 0.000000 12 H 2.691826 0.000000 13 H 4.615725 2.490295 0.000000 14 H 1.086857 3.677459 5.541327 0.000000 15 S 2.223224 4.172479 5.669615 2.532404 0.000000 16 O 2.859481 5.008082 6.847497 2.846225 1.435457 17 O 2.801644 4.753830 5.744597 2.882633 1.507093 18 H 2.676742 4.921085 6.009390 2.133821 3.011446 19 H 1.084032 2.458270 4.770772 1.782791 2.726153 16 17 18 19 16 O 0.000000 17 O 2.646976 0.000000 18 H 3.722375 2.181737 0.000000 19 H 3.011280 3.680358 3.710901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733269 0.7021346 0.5976648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7869150359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120551455443E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270762 -0.002366007 0.000736673 2 6 -0.003297701 -0.000306465 0.002444041 3 6 0.001585211 -0.004984867 -0.004387572 4 6 0.003217998 0.001656161 -0.004494730 5 6 -0.001833558 0.001484746 0.002340120 6 6 0.001486396 0.002275496 0.000004914 7 1 -0.001310982 -0.000513688 -0.001527633 8 1 -0.000068991 0.000119449 0.000061264 9 1 -0.000196254 -0.000071711 0.000079377 10 6 -0.024095108 -0.006780904 -0.019499734 11 6 -0.014221464 0.005795385 -0.014638777 12 1 -0.000051982 0.000097737 0.000047836 13 1 -0.000095160 -0.000016871 -0.000003670 14 1 0.000869489 -0.000683821 0.000870063 15 16 0.014557143 -0.011201247 0.015440702 16 8 -0.000089380 0.001985205 0.001937576 17 8 0.022679752 0.012915863 0.020368428 18 1 0.000993327 0.000326061 0.000981983 19 1 -0.000399498 0.000269476 -0.000760860 ------------------------------------------------------------------- Cartesian Forces: Max 0.024095108 RMS 0.007571005 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 = 0.000001716 at pt 25 Maximum DWI gradient std dev = 0.005506617 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34623 # 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 3.058107 0.264678 -0.570340 2 6 0 2.161957 1.196318 -0.116337 3 6 0 0.934986 0.793143 0.512087 4 6 0 0.642677 -0.595943 0.644518 5 6 0 1.605873 -1.547412 0.152492 6 6 0 2.771281 -1.128856 -0.431380 7 1 0 0.020538 2.770877 0.470555 8 1 0 3.991934 0.561304 -1.042192 9 1 0 2.362552 2.262298 -0.224245 10 6 0 -0.103492 1.734136 0.776124 11 6 0 -0.650298 -1.016576 1.047611 12 1 0 1.381984 -2.607385 0.259500 13 1 0 3.501732 -1.847985 -0.803061 14 1 0 -1.165338 -0.496921 1.852102 15 16 0 -1.906575 -0.183831 -0.554836 16 8 0 -3.205484 -0.639734 -0.142651 17 8 0 -1.333221 1.222372 -0.462299 18 1 0 -0.787199 1.598412 1.612355 19 1 0 -0.871934 -2.077527 1.087921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370094 0.000000 3 C 2.441018 1.436289 0.000000 4 C 2.837402 2.469679 1.425673 0.000000 5 C 2.432106 2.812394 2.461219 1.440531 0.000000 6 C 1.429516 2.424245 2.820672 2.443871 1.369040 7 H 4.073244 2.722012 2.179305 3.428235 4.611081 8 H 1.087504 2.146920 3.437218 3.924505 3.401065 9 H 2.143377 1.090044 2.176821 3.447066 3.902357 10 C 3.737376 2.493591 1.426050 2.450175 3.752254 11 C 4.244012 3.763038 2.464750 1.418168 2.484619 12 H 3.427356 3.900996 3.439070 2.177318 1.088632 13 H 2.171246 3.396229 3.910673 3.440537 2.144227 14 H 4.928057 4.220510 2.805577 2.176461 3.416404 15 S 4.984924 4.318570 3.188616 2.847274 3.833661 16 O 6.342984 5.672848 4.430046 3.928090 4.905114 17 O 4.495843 3.512355 2.505679 2.904390 4.085088 18 H 4.618374 3.442031 2.196581 2.792212 4.213574 19 H 4.866311 4.623073 3.440537 2.164658 2.701033 6 7 8 9 10 6 C 0.000000 7 H 4.856747 0.000000 8 H 2.172494 4.789843 0.000000 9 H 3.421972 2.495281 2.493452 0.000000 10 C 4.233097 1.087928 4.631881 2.713128 0.000000 11 C 3.729239 3.889448 5.329850 4.630971 2.817644 12 H 2.143247 5.551917 4.306603 4.990926 4.617613 13 H 1.090345 5.922389 2.470254 4.304322 5.321941 14 H 4.594627 3.740785 6.007847 4.936650 2.694970 15 S 4.773955 3.673621 5.965329 4.931357 2.949773 16 O 6.003692 4.734502 7.352176 6.279448 4.012700 17 O 4.730345 2.258484 5.397273 3.846668 1.818744 18 H 4.927233 1.825053 5.564380 3.706046 1.088650 19 H 4.059713 4.968367 5.929421 5.569360 3.900833 11 12 13 14 15 11 C 0.000000 12 H 2.698512 0.000000 13 H 4.621210 2.489790 0.000000 14 H 1.087434 3.671415 5.536859 0.000000 15 S 2.199893 4.165499 5.663992 2.537875 0.000000 16 O 2.843890 5.007818 6.847099 2.856857 1.436979 17 O 2.785515 4.749776 5.737593 2.888010 1.521415 18 H 2.678776 4.921819 6.008895 2.142636 3.020945 19 H 1.084604 2.459102 4.770478 1.779993 2.712051 16 17 18 19 16 O 0.000000 17 O 2.659884 0.000000 18 H 3.733289 2.178013 0.000000 19 H 3.004499 3.674956 3.714127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836629 0.7040243 0.5985074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0246089062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166391442825E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383408 -0.003026504 0.000947597 2 6 -0.003971868 -0.000282265 0.003192129 3 6 0.001888093 -0.005608917 -0.005644322 4 6 0.003790017 0.001471193 -0.005708534 5 6 -0.002268971 0.001762876 0.002968486 6 6 0.001956986 0.002810633 -0.000001744 7 1 -0.001519991 -0.000601790 -0.001743768 8 1 -0.000095382 0.000151814 0.000055964 9 1 -0.000233776 -0.000083909 0.000091534 10 6 -0.030165598 -0.008653266 -0.024521654 11 6 -0.017440332 0.007176613 -0.017855388 12 1 -0.000054362 0.000110014 0.000045374 13 1 -0.000124365 -0.000029255 -0.000016038 14 1 0.001085176 -0.000853547 0.001051405 15 16 0.017881360 -0.014763466 0.018959062 16 8 -0.000261831 0.002379920 0.002477894 17 8 0.028397541 0.017241900 0.025507012 18 1 0.001258478 0.000469408 0.001144609 19 1 -0.000504584 0.000328549 -0.000949619 ------------------------------------------------------------------- Cartesian Forces: Max 0.030165598 RMS 0.009475971 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 = 0.000004968 at pt 27 Maximum DWI gradient std dev = 0.004455352 at pt 25 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.61552 # 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 3.058358 0.262757 -0.569726 2 6 0 2.159484 1.196174 -0.114288 3 6 0 0.936139 0.789718 0.508461 4 6 0 0.645008 -0.595132 0.640869 5 6 0 1.604449 -1.546339 0.154371 6 6 0 2.772535 -1.127093 -0.431371 7 1 0 0.009501 2.766503 0.457929 8 1 0 3.991176 0.562448 -1.041811 9 1 0 2.360873 2.261726 -0.223585 10 6 0 -0.122462 1.728666 0.760554 11 6 0 -0.661190 -1.012119 1.036434 12 1 0 1.381644 -2.606627 0.259801 13 1 0 3.500818 -1.848254 -0.803216 14 1 0 -1.157545 -0.503028 1.860232 15 16 0 -1.902351 -0.187395 -0.550367 16 8 0 -3.205625 -0.638607 -0.141465 17 8 0 -1.319808 1.230727 -0.450223 18 1 0 -0.778501 1.601964 1.621513 19 1 0 -0.875794 -2.075085 1.080736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373560 0.000000 3 C 2.438029 1.431641 0.000000 4 C 2.832979 2.464280 1.421301 0.000000 5 C 2.431253 2.810982 2.455439 1.435968 0.000000 6 C 1.425664 2.423622 2.815989 2.441117 1.372328 7 H 4.076806 2.723195 2.183779 3.426065 4.608320 8 H 1.087579 2.148722 3.433401 3.920235 3.402101 9 H 2.145269 1.089910 2.175446 3.442835 3.900819 10 C 3.746485 2.501234 1.437293 2.450178 3.751711 11 C 4.247362 3.762568 2.465123 1.427060 2.489286 12 H 3.425324 3.899522 3.434453 2.175766 1.088563 13 H 2.169482 3.397402 3.906017 3.436764 2.145772 14 H 4.925947 4.217665 2.807488 2.178194 3.409849 15 S 4.981128 4.313111 3.183220 2.841536 3.826360 16 O 6.342976 5.670234 4.429077 3.929543 4.903908 17 O 4.485486 3.495643 2.490555 2.895642 4.077856 18 H 4.616979 3.436485 2.199687 2.795581 4.212217 19 H 4.864882 4.619754 3.437687 2.167160 2.699876 6 7 8 9 10 6 C 0.000000 7 H 4.856469 0.000000 8 H 2.170776 4.791744 0.000000 9 H 3.420049 2.499642 2.492976 0.000000 10 C 4.237576 1.089083 4.640108 2.723901 0.000000 11 C 3.736058 3.881040 5.333185 4.630180 2.806820 12 H 2.145068 5.549104 4.306609 4.989330 4.616043 13 H 1.090293 5.922479 2.471611 4.304345 5.326151 14 H 4.591996 3.744100 6.005532 4.936135 2.694652 15 S 4.769879 3.660239 5.961328 4.927480 2.925374 16 O 6.005086 4.721343 7.351673 6.277306 3.990428 17 O 4.723022 2.224952 5.385455 3.829065 1.774137 18 H 4.926656 1.825109 5.560909 3.700722 1.089812 19 H 4.061460 4.961109 5.928674 5.566435 3.890828 11 12 13 14 15 11 C 0.000000 12 H 2.705325 0.000000 13 H 4.626633 2.489183 0.000000 14 H 1.088203 3.665241 5.532082 0.000000 15 S 2.176829 4.158566 5.658322 2.542705 0.000000 16 O 2.828623 5.007709 6.846717 2.867020 1.438512 17 O 2.770250 4.746289 5.730895 2.893171 1.536378 18 H 2.681326 4.922675 6.007985 2.152128 3.030166 19 H 1.085318 2.460183 4.770268 1.777177 2.697719 16 17 18 19 16 O 0.000000 17 O 2.673209 0.000000 18 H 3.744220 2.173228 0.000000 19 H 2.997559 3.670065 3.717875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936534 0.7058877 0.5993011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2604186511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221277715015E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461042 -0.003452190 0.001182709 2 6 -0.004401329 -0.000210699 0.003785030 3 6 0.001768892 -0.005617842 -0.006760404 4 6 0.003809683 0.000958431 -0.006725665 5 6 -0.002540793 0.001881505 0.003438660 6 6 0.002319681 0.003133996 0.000057093 7 1 -0.001647494 -0.000658990 -0.001860412 8 1 -0.000119606 0.000180273 0.000051937 9 1 -0.000258874 -0.000087519 0.000103060 10 6 -0.034709595 -0.010310315 -0.028545454 11 6 -0.019701374 0.008226078 -0.020356111 12 1 -0.000045146 0.000109965 0.000043547 13 1 -0.000145891 -0.000041601 -0.000023738 14 1 0.001219439 -0.000974484 0.001101544 15 16 0.020799298 -0.017809703 0.021965922 16 8 -0.000333789 0.002836033 0.002934447 17 8 0.032696122 0.020864084 0.029601023 18 1 0.001452349 0.000594656 0.001151768 19 1 -0.000622616 0.000378321 -0.001144952 ------------------------------------------------------------------- Cartesian Forces: Max 0.034709595 RMS 0.010976161 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 = 0.000006901 at pt 28 Maximum DWI gradient std dev = 0.003716242 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.88483 # 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 3.058610 0.260887 -0.569047 2 6 0 2.157111 1.196092 -0.112195 3 6 0 0.936991 0.786801 0.504683 4 6 0 0.646952 -0.594742 0.637132 5 6 0 1.603078 -1.545358 0.156250 6 6 0 2.773811 -1.125407 -0.431314 7 1 0 -0.000908 2.762309 0.446217 8 1 0 3.990370 0.563633 -1.041484 9 1 0 2.359251 2.261216 -0.222916 10 6 0 -0.141336 1.722989 0.744850 11 6 0 -0.671845 -1.007677 1.025324 12 1 0 1.381429 -2.605989 0.260072 13 1 0 3.499893 -1.848559 -0.803377 14 1 0 -1.150002 -0.509094 1.867365 15 16 0 -1.898041 -0.191114 -0.545832 16 8 0 -3.205751 -0.637402 -0.140246 17 8 0 -1.306462 1.239426 -0.438068 18 1 0 -0.769695 1.605850 1.629208 19 1 0 -0.880013 -2.072631 1.073084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376961 0.000000 3 C 2.435313 1.427147 0.000000 4 C 2.828968 2.459503 1.417860 0.000000 5 C 2.430463 2.809726 2.450315 1.431466 0.000000 6 C 1.421933 2.423120 2.811856 2.438588 1.375574 7 H 4.080260 2.724317 2.187625 3.424319 4.605740 8 H 1.087672 2.150447 3.429805 3.916380 3.403171 9 H 2.147143 1.089775 2.173964 3.439207 3.899431 10 C 3.755492 2.508984 1.448073 2.450485 3.751203 11 C 4.250596 3.762119 2.465679 1.435422 2.493926 12 H 3.423355 3.898216 3.430508 2.174108 1.088507 13 H 2.167811 3.398631 3.901873 3.433132 2.147259 14 H 4.923554 4.214654 2.809232 2.179416 3.403117 15 S 4.977272 4.307741 3.177626 2.835368 3.818996 16 O 6.342950 5.667695 4.427934 3.930580 4.902767 17 O 4.475327 3.479139 2.475224 2.887223 4.071076 18 H 4.614886 3.430245 2.201857 2.798876 4.210673 19 H 4.863605 4.616661 3.435249 2.169293 2.698952 6 7 8 9 10 6 C 0.000000 7 H 4.856280 0.000000 8 H 2.169143 4.793509 0.000000 9 H 3.418260 2.503833 2.492467 0.000000 10 C 4.242028 1.090453 4.648235 2.734811 0.000000 11 C 3.742753 3.872765 5.336381 4.629396 2.795826 12 H 2.146827 5.546542 4.306638 4.987895 4.614529 13 H 1.090218 5.922600 2.473041 4.304445 5.330245 14 H 4.589126 3.747286 6.002964 4.935458 2.694372 15 S 4.765734 3.647736 5.957239 4.923691 2.900976 16 O 6.006499 4.708821 7.351114 6.275194 3.968058 17 O 4.716048 2.192169 5.373755 3.811535 1.729350 18 H 4.925642 1.824253 5.556711 3.694614 1.091167 19 H 4.063357 4.954032 5.928062 5.563693 3.880736 11 12 13 14 15 11 C 0.000000 12 H 2.712222 0.000000 13 H 4.631915 2.488477 0.000000 14 H 1.089151 3.659030 5.527074 0.000000 15 S 2.153802 4.151629 5.652535 2.546408 0.000000 16 O 2.813598 5.007774 6.846335 2.876294 1.440062 17 O 2.755672 4.743351 5.724522 2.897727 1.551780 18 H 2.684170 4.923561 6.006646 2.162022 3.038592 19 H 1.086160 2.461621 4.770209 1.774380 2.682793 16 17 18 19 16 O 0.000000 17 O 2.686722 0.000000 18 H 3.754665 2.167029 0.000000 19 H 2.990169 3.665401 3.721917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034523 0.7077589 0.6000662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5001947967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282511110156E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489086 -0.003584316 0.001438765 2 6 -0.004564794 -0.000113210 0.004162075 3 6 0.001201709 -0.005121872 -0.007659471 4 6 0.003269074 0.000269324 -0.007498296 5 6 -0.002618846 0.001828836 0.003702760 6 6 0.002527939 0.003213747 0.000195552 7 1 -0.001683288 -0.000680007 -0.001878045 8 1 -0.000138552 0.000202539 0.000053520 9 1 -0.000270291 -0.000083048 0.000116713 10 6 -0.037222886 -0.011548034 -0.031142214 11 6 -0.020881347 0.008874557 -0.022055316 12 1 -0.000025029 0.000098308 0.000046160 13 1 -0.000156504 -0.000051736 -0.000023500 14 1 0.001255614 -0.001035786 0.001021713 15 16 0.023213330 -0.020080904 0.024351486 16 8 -0.000261128 0.003365147 0.003278526 17 8 0.035065694 0.023350734 0.032208428 18 1 0.001545734 0.000680599 0.001013859 19 1 -0.000745515 0.000415121 -0.001332715 ------------------------------------------------------------------- Cartesian Forces: Max 0.037222886 RMS 0.011938343 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 = 0.000007641 at pt 19 Maximum DWI gradient std dev = 0.003117918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.15413 # 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 3.058850 0.259117 -0.568270 2 6 0 2.154836 1.196064 -0.110077 3 6 0 0.937421 0.784377 0.500707 4 6 0 0.648407 -0.594737 0.633258 5 6 0 1.601781 -1.544489 0.158114 6 6 0 2.775087 -1.123824 -0.431171 7 1 0 -0.010738 2.758286 0.435269 8 1 0 3.989521 0.564871 -1.041145 9 1 0 2.357676 2.260773 -0.222186 10 6 0 -0.159983 1.717112 0.729040 11 6 0 -0.682298 -1.003232 1.014119 12 1 0 1.381365 -2.605482 0.260365 13 1 0 3.498984 -1.848893 -0.803498 14 1 0 -1.142880 -0.515068 1.873316 15 16 0 -1.893546 -0.194993 -0.541139 16 8 0 -3.205814 -0.636048 -0.138980 17 8 0 -1.293289 1.248377 -0.425858 18 1 0 -0.761003 1.609936 1.635299 19 1 0 -0.884736 -2.070132 1.064754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380236 0.000000 3 C 2.432914 1.422899 0.000000 4 C 2.825416 2.455370 1.415293 0.000000 5 C 2.429749 2.808634 2.445887 1.427135 0.000000 6 C 1.418395 2.422745 2.808317 2.436331 1.378718 7 H 4.083541 2.725372 2.190800 3.422928 4.603359 8 H 1.087770 2.152059 3.426485 3.912973 3.404251 9 H 2.148964 1.089641 2.172428 3.436179 3.898208 10 C 3.764259 2.516742 1.458227 2.450983 3.750708 11 C 4.253666 3.761655 2.466298 1.443156 2.498545 12 H 3.421479 3.897080 3.427243 2.172411 1.088459 13 H 2.166277 3.399901 3.898290 3.429717 2.148659 14 H 4.920898 4.211502 2.810741 2.180091 3.396291 15 S 4.973247 4.302354 3.171590 2.828521 3.811484 16 O 6.342841 5.665160 4.426421 3.931040 4.901684 17 O 4.465427 3.462949 2.459651 2.879059 4.064795 18 H 4.612126 3.423411 2.203064 2.801982 4.208946 19 H 4.862514 4.613812 3.433166 2.171061 2.698345 6 7 8 9 10 6 C 0.000000 7 H 4.856163 0.000000 8 H 2.167627 4.795095 0.000000 9 H 3.416636 2.507818 2.491926 0.000000 10 C 4.246368 1.092071 4.656135 2.745724 0.000000 11 C 3.749256 3.864593 5.339377 4.628566 2.784664 12 H 2.148486 5.544236 4.306685 4.986629 4.613050 13 H 1.090128 5.922735 2.474542 4.304633 5.334145 14 H 4.586034 3.750276 6.000157 4.934603 2.694083 15 S 4.761403 3.635959 5.952972 4.919899 2.876585 16 O 6.007868 4.696783 7.350439 6.273031 3.945619 17 O 4.709464 2.160163 5.362260 3.794203 1.684602 18 H 4.924193 1.822547 5.551845 3.687817 1.092711 19 H 4.065415 4.947094 5.927599 5.561132 3.870554 11 12 13 14 15 11 C 0.000000 12 H 2.719202 0.000000 13 H 4.637024 2.487677 0.000000 14 H 1.090256 3.652842 5.521894 0.000000 15 S 2.130540 4.144625 5.646556 2.548635 0.000000 16 O 2.798677 5.008030 6.845940 2.884384 1.441634 17 O 2.741639 4.740982 5.718529 2.901476 1.567455 18 H 2.687136 4.924422 6.004891 2.172124 3.045867 19 H 1.087116 2.463505 4.770358 1.771619 2.666971 16 17 18 19 16 O 0.000000 17 O 2.700205 0.000000 18 H 3.764254 2.159264 0.000000 19 H 2.982109 3.660784 3.726087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131848 0.7096659 0.6008188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7481269144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346943333710E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466633 -0.003440592 0.001708956 2 6 -0.004501208 -0.000010373 0.004316626 3 6 0.000295941 -0.004340521 -0.008321310 4 6 0.002301742 -0.000426508 -0.008047758 5 6 -0.002526226 0.001628173 0.003761661 6 6 0.002576896 0.003077348 0.000410360 7 1 -0.001624995 -0.000660510 -0.001805124 8 1 -0.000150294 0.000217344 0.000063390 9 1 -0.000268918 -0.000072584 0.000134663 10 6 -0.037530646 -0.012163264 -0.032055733 11 6 -0.021076446 0.009111938 -0.022984389 12 1 0.000003116 0.000077760 0.000055736 13 1 -0.000155072 -0.000057855 -0.000013567 14 1 0.001200352 -0.001041901 0.000842231 15 16 0.025075249 -0.021528518 0.026072093 16 8 -0.000036458 0.003959528 0.003511171 17 8 0.035276022 0.024516237 0.033069624 18 1 0.001535062 0.000718730 0.000777591 19 1 -0.000860750 0.000435568 -0.001496223 ------------------------------------------------------------------- Cartesian Forces: Max 0.037530646 RMS 0.012316595 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 = 0.000007779 at pt 29 Maximum DWI gradient std dev = 0.002778732 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.42343 # 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 3.059067 0.257479 -0.567357 2 6 0 2.152640 1.196084 -0.107935 3 6 0 0.937342 0.782384 0.496461 4 6 0 0.649301 -0.595065 0.629159 5 6 0 1.600565 -1.543749 0.159961 6 6 0 2.776351 -1.122354 -0.430904 7 1 0 -0.019962 2.754476 0.425001 8 1 0 3.988630 0.566176 -1.040721 9 1 0 2.356138 2.260401 -0.221331 10 6 0 -0.178249 1.711106 0.713211 11 6 0 -0.692637 -0.998762 1.002627 12 1 0 1.381481 -2.605113 0.260740 13 1 0 3.498115 -1.849245 -0.803527 14 1 0 -1.136294 -0.520958 1.877978 15 16 0 -1.888756 -0.199070 -0.536187 16 8 0 -3.205768 -0.634461 -0.137645 17 8 0 -1.280439 1.257516 -0.413662 18 1 0 -0.752580 1.614128 1.639769 19 1 0 -0.890090 -2.067565 1.055554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383350 0.000000 3 C 2.430834 1.418940 0.000000 4 C 2.822314 2.451846 1.413486 0.000000 5 C 2.429124 2.807711 2.442129 1.423043 0.000000 6 C 1.415092 2.422494 2.805350 2.434360 1.381727 7 H 4.086587 2.726318 2.193327 3.421845 4.601206 8 H 1.087866 2.153540 3.423453 3.909999 3.405330 9 H 2.150706 1.089514 2.170885 3.433702 3.897156 10 C 3.772678 2.524395 1.467667 2.451597 3.750246 11 C 4.256556 3.761156 2.466884 1.450257 2.503172 12 H 3.419719 3.896114 3.424611 2.170740 1.088416 13 H 2.164908 3.401203 3.895254 3.426558 2.149961 14 H 4.917996 4.208227 2.811985 2.180227 3.389407 15 S 4.968940 4.296829 3.164876 2.820740 3.803701 16 O 6.342584 5.662536 4.424353 3.930788 4.900633 17 O 4.455897 3.447213 2.443896 2.871138 4.059103 18 H 4.608748 3.416070 2.203358 2.804842 4.207055 19 H 4.861637 4.611216 3.431370 2.172509 2.698117 6 7 8 9 10 6 C 0.000000 7 H 4.856105 0.000000 8 H 2.166247 4.796437 0.000000 9 H 3.415191 2.511515 2.491350 0.000000 10 C 4.250548 1.093956 4.663691 2.756485 0.000000 11 C 3.755551 3.856545 5.342149 4.627660 2.773399 12 H 2.150026 5.542222 4.306750 4.985537 4.611642 13 H 1.090028 5.922871 2.476110 4.304910 5.337813 14 H 4.582729 3.753107 5.997125 4.933573 2.693816 15 S 4.756760 3.624874 5.948430 4.916020 2.852298 16 O 6.009142 4.685170 7.349587 6.270727 3.923202 17 O 4.703364 2.129096 5.351097 3.777229 1.640248 18 H 4.922335 1.820105 5.546377 3.680420 1.094427 19 H 4.067650 4.940324 5.927298 5.558752 3.860346 11 12 13 14 15 11 C 0.000000 12 H 2.726302 0.000000 13 H 4.641973 2.486793 0.000000 14 H 1.091498 3.646691 5.516572 0.000000 15 S 2.106693 4.137461 5.640295 2.549118 0.000000 16 O 2.783660 5.008496 6.845520 2.891079 1.443233 17 O 2.728035 4.739256 5.713015 2.904370 1.583258 18 H 2.690118 4.925235 6.002754 2.182332 3.051781 19 H 1.088177 2.465912 4.770764 1.768895 2.649952 16 17 18 19 16 O 0.000000 17 O 2.713421 0.000000 18 H 3.772729 2.149974 0.000000 19 H 2.973192 3.656109 3.730292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229530 0.7116353 0.6015721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0070775271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411338150070E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399887 -0.003076245 0.001984858 2 6 -0.004268487 0.000081017 0.004268436 3 6 -0.000782551 -0.003485154 -0.008751246 4 6 0.001081263 -0.001005206 -0.008422559 5 6 -0.002309943 0.001318651 0.003639569 6 6 0.002483496 0.002777643 0.000690397 7 1 -0.001476054 -0.000598071 -0.001652639 8 1 -0.000153778 0.000224070 0.000082970 9 1 -0.000256480 -0.000058496 0.000158344 10 6 -0.035630855 -0.011975191 -0.031133237 11 6 -0.020456916 0.008954187 -0.023207135 12 1 0.000035485 0.000051629 0.000073578 13 1 -0.000141664 -0.000058722 0.000007079 14 1 0.001072225 -0.001004979 0.000601731 15 16 0.026347096 -0.022218755 0.027090320 16 8 0.000323098 0.004601114 0.003651324 17 8 0.033254952 0.024326006 0.032036835 18 1 0.001434082 0.000710097 0.000501709 19 1 -0.000954856 0.000436403 -0.001620332 ------------------------------------------------------------------- Cartesian Forces: Max 0.035630855 RMS 0.012111691 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= -0.0010794585 Current lowest Hessian eigenvalue = 0.0002133621 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007739 at pt 29 Maximum DWI gradient std dev = 0.002569681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.69272 # 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 3.059250 0.255993 -0.566252 2 6 0 2.150489 1.196146 -0.105756 3 6 0 0.936678 0.780735 0.491832 4 6 0 0.649563 -0.595676 0.624691 5 6 0 1.599422 -1.543152 0.161797 6 6 0 2.777599 -1.120998 -0.430463 7 1 0 -0.028480 2.750966 0.415380 8 1 0 3.987702 0.567564 -1.040122 9 1 0 2.354624 2.260100 -0.220264 10 6 0 -0.195918 1.705115 0.697533 11 6 0 -0.703004 -0.994239 0.990595 12 1 0 1.381805 -2.604897 0.261274 13 1 0 3.497319 -1.849600 -0.803391 14 1 0 -1.130327 -0.526834 1.881269 15 16 0 -1.883529 -0.203428 -0.530852 16 8 0 -3.205556 -0.632535 -0.136200 17 8 0 -1.268144 1.266797 -0.401613 18 1 0 -0.744518 1.618371 1.642700 19 1 0 -0.896208 -2.064924 1.045254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386287 0.000000 3 C 2.429035 1.415280 0.000000 4 C 2.819623 2.448869 1.412301 0.000000 5 C 2.428595 2.806958 2.438976 1.419230 0.000000 6 C 1.412044 2.422366 2.802892 2.432663 1.384589 7 H 4.089324 2.727078 2.195264 3.421047 4.599328 8 H 1.087958 2.154879 3.420683 3.907416 3.406407 9 H 2.152359 1.089394 2.169372 3.431711 3.896283 10 C 3.780639 2.531788 1.476335 2.452302 3.749866 11 C 4.259273 3.760611 2.467358 1.456769 2.507862 12 H 3.418086 3.895320 3.422543 2.169152 1.088373 13 H 2.163715 3.402531 3.892705 3.423662 2.151166 14 H 4.914848 4.204841 2.812966 2.179847 3.382456 15 S 4.964211 4.291016 3.157218 2.811706 3.795466 16 O 6.342100 5.659702 4.421523 3.929664 4.899575 17 O 4.446928 3.432139 2.428114 2.863513 4.054155 18 H 4.604801 3.408290 2.202850 2.807455 4.205038 19 H 4.860994 4.608880 3.429799 2.173700 2.698317 6 7 8 9 10 6 C 0.000000 7 H 4.856092 0.000000 8 H 2.165012 4.797441 0.000000 9 H 3.413929 2.514792 2.490740 0.000000 10 C 4.254537 1.096106 4.670775 2.766880 0.000000 11 C 3.761657 3.848690 5.344694 4.626661 2.762162 12 H 2.151441 5.540571 4.306836 4.984622 4.610395 13 H 1.089924 5.922995 2.477741 4.305279 5.341234 14 H 4.579193 3.755911 5.993867 4.932375 2.693687 15 S 4.751644 3.614555 5.943495 4.911963 2.828339 16 O 6.010269 4.673985 7.348488 6.268175 3.900980 17 O 4.697918 2.099286 5.340462 3.760849 1.596845 18 H 4.920106 1.817084 5.540363 3.672483 1.096279 19 H 4.070085 4.933811 5.927172 5.556553 3.850262 11 12 13 14 15 11 C 0.000000 12 H 2.733597 0.000000 13 H 4.646799 2.485837 0.000000 14 H 1.092873 3.640540 5.511099 0.000000 15 S 2.081784 4.130003 5.633621 2.547593 0.000000 16 O 2.768261 5.009200 6.845066 2.896193 1.444867 17 O 2.714759 4.738319 5.708152 2.906486 1.599051 18 H 2.693082 4.926010 6.000280 2.192639 3.056243 19 H 1.089349 2.468915 4.771471 1.766197 2.631365 16 17 18 19 16 O 0.000000 17 O 2.726073 0.000000 18 H 3.779917 2.139393 0.000000 19 H 2.963218 3.651319 3.734516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328440 0.7136968 0.6023381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2788184470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472550023081E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298174 -0.002555288 0.002256576 2 6 -0.003916470 0.000147706 0.004041658 3 6 -0.001865497 -0.002705378 -0.008954072 4 6 -0.000235838 -0.001402626 -0.008669269 5 6 -0.002020766 0.000941515 0.003364076 6 6 0.002271230 0.002369381 0.001023275 7 1 -0.001244602 -0.000492763 -0.001432060 8 1 -0.000148144 0.000222271 0.000113046 9 1 -0.000234625 -0.000042818 0.000188556 10 6 -0.031610283 -0.010850250 -0.028300686 11 6 -0.019173254 0.008417832 -0.022764955 12 1 0.000068101 0.000023089 0.000100019 13 1 -0.000116744 -0.000053582 0.000039560 14 1 0.000893130 -0.000939168 0.000336225 15 16 0.026973419 -0.022249982 0.027335291 16 8 0.000786697 0.005267477 0.003726193 17 8 0.029024796 0.022826911 0.029047031 18 1 0.001265210 0.000661277 0.000241612 19 1 -0.001014536 0.000414396 -0.001692078 ------------------------------------------------------------------- Cartesian Forces: Max 0.031610283 RMS 0.011352090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002597445 at pt 36 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96198 # 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 3.059386 0.254678 -0.564871 2 6 0 2.148337 1.196244 -0.103520 3 6 0 0.935339 0.779326 0.486647 4 6 0 0.649085 -0.596533 0.619618 5 6 0 1.598332 -1.542718 0.163634 6 6 0 2.778830 -1.119751 -0.429766 7 1 0 -0.036093 2.747909 0.406437 8 1 0 3.986748 0.569063 -1.039211 9 1 0 2.353122 2.259873 -0.218846 10 6 0 -0.212639 1.699394 0.682308 11 6 0 -0.713596 -0.989636 0.977686 12 1 0 1.382377 -2.604854 0.262078 13 1 0 3.496646 -1.849936 -0.802968 14 1 0 -1.125048 -0.532844 1.883084 15 16 0 -1.877666 -0.208208 -0.524970 16 8 0 -3.205105 -0.630105 -0.134572 17 8 0 -1.256785 1.276185 -0.389946 18 1 0 -0.736845 1.622646 1.644265 19 1 0 -0.903255 -2.062223 1.033533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389029 0.000000 3 C 2.427452 1.411907 0.000000 4 C 2.817291 2.446372 1.411599 0.000000 5 C 2.428175 2.806384 2.436347 1.415718 0.000000 6 C 1.409262 2.422352 2.800851 2.431209 1.387300 7 H 4.091654 2.727536 2.196687 3.420557 4.597802 8 H 1.088042 2.156068 3.418121 3.905166 3.407490 9 H 2.153915 1.089286 2.167914 3.430135 3.895600 10 C 3.787982 2.538679 1.484136 2.453116 3.749657 11 C 4.261831 3.760019 2.467658 1.462752 2.512686 12 H 3.416596 3.894702 3.420958 2.167695 1.088329 13 H 2.162703 3.403876 3.890555 3.421019 2.152277 14 H 4.911433 4.201356 2.813721 2.178980 3.375375 15 S 4.958865 4.284718 3.148268 2.800956 3.786510 16 O 6.341281 5.656488 4.417656 3.927430 4.898448 17 O 4.438852 3.418082 2.412611 2.856332 4.050229 18 H 4.600325 3.400125 2.201696 2.809886 4.202957 19 H 4.860602 4.606811 3.428398 2.174702 2.698990 6 7 8 9 10 6 C 0.000000 7 H 4.856112 0.000000 8 H 2.163927 4.797970 0.000000 9 H 3.412854 2.517441 2.490094 0.000000 10 C 4.258306 1.098480 4.677191 2.776571 0.000000 11 C 3.767611 3.841170 5.347023 4.625556 2.751198 12 H 2.152733 5.539402 4.306953 4.983895 4.609470 13 H 1.089820 5.923097 2.479429 4.305737 5.344396 14 H 4.575369 3.758943 5.990364 4.931030 2.693927 15 S 4.745833 3.605210 5.938008 4.907617 2.805135 16 O 6.011187 4.663294 7.347048 6.265219 3.879267 17 O 4.693430 2.071301 5.330685 3.745444 1.555338 18 H 4.917552 1.813695 5.533842 3.664033 1.098201 19 H 4.072744 4.927737 5.927230 5.554544 3.840582 11 12 13 14 15 11 C 0.000000 12 H 2.741191 0.000000 13 H 4.651557 2.484825 0.000000 14 H 1.094394 3.634291 5.505421 0.000000 15 S 2.055156 4.122043 5.626347 2.543728 0.000000 16 O 2.752089 5.010185 6.844574 2.899488 1.446548 17 O 2.701744 4.738436 5.704237 2.908025 1.614666 18 H 2.696087 4.926794 5.997517 2.203151 3.059262 19 H 1.090656 2.472591 4.772517 1.763499 2.610705 16 17 18 19 16 O 0.000000 17 O 2.737720 0.000000 18 H 3.785691 2.128001 0.000000 19 H 2.951939 3.646401 3.738842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429249 0.7158884 0.6031285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5637510117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527687515342E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173956 -0.001940223 0.002510990 2 6 -0.003476958 0.000179720 0.003654140 3 6 -0.002804421 -0.002081883 -0.008918439 4 6 -0.001519867 -0.001600936 -0.008817417 5 6 -0.001705488 0.000534943 0.002955468 6 6 0.001963269 0.001900530 0.001397490 7 1 -0.000945102 -0.000349962 -0.001156116 8 1 -0.000132141 0.000211207 0.000154182 9 1 -0.000204377 -0.000027150 0.000225301 10 6 -0.025681758 -0.008745582 -0.023624515 11 6 -0.017316104 0.007502404 -0.021643799 12 1 0.000096954 -0.000005021 0.000134380 13 1 -0.000080625 -0.000042206 0.000085727 14 1 0.000685124 -0.000858155 0.000076596 15 16 0.026858076 -0.021697967 0.026673756 16 8 0.001314416 0.005932337 0.003766268 17 8 0.022746931 0.020140495 0.024182979 18 1 0.001053988 0.000581860 0.000041829 19 1 -0.001025871 0.000365587 -0.001698822 ------------------------------------------------------------------- Cartesian Forces: Max 0.026858076 RMS 0.010106420 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002962608 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 3.23116 # 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 3.059459 0.253564 -0.563080 2 6 0 2.146129 1.196367 -0.101202 3 6 0 0.933194 0.778042 0.480649 4 6 0 0.647681 -0.597621 0.613567 5 6 0 1.597261 -1.542486 0.165477 6 6 0 2.780046 -1.118612 -0.428676 7 1 0 -0.042437 2.745563 0.398315 8 1 0 3.985804 0.570699 -1.037753 9 1 0 2.351629 2.259727 -0.216852 10 6 0 -0.227786 1.694384 0.668088 11 6 0 -0.724632 -0.984970 0.963475 12 1 0 1.383256 -2.605022 0.263333 13 1 0 3.496191 -1.850212 -0.802023 14 1 0 -1.120559 -0.539248 1.883246 15 16 0 -1.870889 -0.213633 -0.518340 16 8 0 -3.204296 -0.626905 -0.132630 17 8 0 -1.247044 1.285623 -0.379083 18 1 0 -0.729544 1.626971 1.644741 19 1 0 -0.911404 -2.059540 1.019957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391539 0.000000 3 C 2.425994 1.408815 0.000000 4 C 2.815260 2.444307 1.411252 0.000000 5 C 2.427882 2.806010 2.434166 1.412536 0.000000 6 C 1.406770 2.422440 2.799111 2.429955 1.389844 7 H 4.093421 2.727517 2.197675 3.420449 4.596758 8 H 1.088120 2.157080 3.415694 3.903191 3.408585 9 H 2.155363 1.089192 2.166531 3.428917 3.895134 10 C 3.794432 2.544661 1.490869 2.454119 3.749765 11 C 4.264233 3.759394 2.467735 1.468236 2.517700 12 H 3.415279 3.894281 3.419781 2.166424 1.088282 13 H 2.161875 3.405211 3.888691 3.418609 2.153296 14 H 4.907710 4.197815 2.814327 2.177651 3.368051 15 S 4.952636 4.277680 3.137560 2.787805 3.776443 16 O 6.339964 5.652642 4.412348 3.923697 4.897154 17 O 4.432264 3.405702 2.397961 2.849902 4.047816 18 H 4.595352 3.391642 2.200111 2.812272 4.200917 19 H 4.860474 4.605045 3.427136 2.175570 2.700163 6 7 8 9 10 6 C 0.000000 7 H 4.856147 0.000000 8 H 2.163007 4.797817 0.000000 9 H 3.411977 2.519130 2.489423 0.000000 10 C 4.261793 1.100958 4.682617 2.784980 0.000000 11 C 3.773422 3.834275 5.349134 4.624350 2.740993 12 H 2.153906 5.538915 4.307120 4.983383 4.609140 13 H 1.089721 5.923162 2.481149 4.306281 5.347279 14 H 4.571145 3.762626 5.986582 4.929581 2.694952 15 S 4.739011 3.597267 5.931764 4.902863 2.783510 16 O 6.011803 4.653257 7.345138 6.261633 3.858646 17 O 4.690443 2.046180 5.322374 3.731708 1.517412 18 H 4.914723 1.810232 5.526843 3.655070 1.100072 19 H 4.075620 4.922454 5.927476 5.552760 3.831852 11 12 13 14 15 11 C 0.000000 12 H 2.749175 0.000000 13 H 4.656283 2.483790 0.000000 14 H 1.096086 3.627758 5.499425 0.000000 15 S 2.025992 4.113297 5.618222 2.537053 0.000000 16 O 2.734665 5.011524 6.844056 2.900587 1.448289 17 O 2.689046 4.740073 5.701808 2.909345 1.629829 18 H 2.699330 4.927674 5.994522 2.214110 3.060949 19 H 1.092142 2.476993 4.773921 1.760766 2.587343 16 17 18 19 16 O 0.000000 17 O 2.747606 0.000000 18 H 3.789908 2.116645 0.000000 19 H 2.939091 3.641439 3.743499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1532003 0.7182570 0.6039532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8593153289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574459160401E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046834 -0.001297169 0.002727927 2 6 -0.002967286 0.000171537 0.003118247 3 6 -0.003475240 -0.001632828 -0.008611907 4 6 -0.002646416 -0.001611473 -0.008867508 5 6 -0.001408600 0.000135889 0.002424419 6 6 0.001585504 0.001414044 0.001798806 7 1 -0.000604907 -0.000184753 -0.000844810 8 1 -0.000103723 0.000189535 0.000206599 9 1 -0.000166129 -0.000012851 0.000266732 10 6 -0.018380809 -0.005810830 -0.017508867 11 6 -0.014910716 0.006180880 -0.019754942 12 1 0.000117603 -0.000029923 0.000173995 13 1 -0.000033467 -0.000025197 0.000148290 14 1 0.000471579 -0.000774591 -0.000147401 15 16 0.025843977 -0.020576733 0.024886693 16 8 0.001852891 0.006559551 0.003803688 17 8 0.014924566 0.016536215 0.017875371 18 1 0.000827038 0.000484056 -0.000069632 19 1 -0.000972698 0.000284640 -0.001625700 ------------------------------------------------------------------- Cartesian Forces: Max 0.025843977 RMS 0.008526061 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 = 0.000006460 at pt 29 Maximum DWI gradient std dev = 0.003693403 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 3.50012 # 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 3.059452 0.252704 -0.560676 2 6 0 2.143830 1.196499 -0.098819 3 6 0 0.930075 0.776764 0.473534 4 6 0 0.645072 -0.598926 0.606004 5 6 0 1.596153 -1.542520 0.167277 6 6 0 2.781229 -1.117595 -0.426963 7 1 0 -0.046902 2.744327 0.391358 8 1 0 3.984988 0.572465 -1.035334 9 1 0 2.350188 2.259677 -0.213930 10 6 0 -0.240295 1.690816 0.655811 11 6 0 -0.736165 -0.980443 0.947657 12 1 0 1.384502 -2.605459 0.265309 13 1 0 3.496157 -1.850363 -0.800099 14 1 0 -1.117022 -0.546445 1.881523 15 16 0 -1.862893 -0.219970 -0.510826 16 8 0 -3.202958 -0.622518 -0.130164 17 8 0 -1.240087 1.294964 -0.369733 18 1 0 -0.722595 1.631381 1.644533 19 1 0 -0.920654 -2.057148 1.004166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393709 0.000000 3 C 2.424557 1.406046 0.000000 4 C 2.813476 2.442662 1.411133 0.000000 5 C 2.427754 2.805883 2.432393 1.409755 0.000000 6 C 1.404637 2.422598 2.797545 2.428828 1.392152 7 H 4.094385 2.726784 2.198304 3.420853 4.596401 8 H 1.088193 2.157856 3.413344 3.901434 3.409687 9 H 2.156670 1.089120 2.165262 3.428020 3.894944 10 C 3.799518 2.549091 1.496155 2.455457 3.750423 11 C 4.266430 3.758797 2.467574 1.473125 2.522823 12 H 3.414206 3.894104 3.418961 2.165411 1.088230 13 H 2.161233 3.406457 3.886993 3.416417 2.154204 14 H 4.903663 4.194373 2.814946 2.175932 3.360376 15 S 4.945238 4.269655 3.124598 2.771426 3.764832 16 O 6.337912 5.647826 4.405042 3.917886 4.895543 17 O 4.428183 3.396172 2.385211 2.844768 4.047710 18 H 4.589942 3.383014 2.198391 2.814840 4.199110 19 H 4.860595 4.603678 3.426051 2.176337 2.701767 6 7 8 9 10 6 C 0.000000 7 H 4.856172 0.000000 8 H 2.162280 4.796725 0.000000 9 H 3.411325 2.519385 2.488766 0.000000 10 C 4.264877 1.103277 4.686544 2.791174 0.000000 11 C 3.778948 3.828637 5.350987 4.623120 2.732524 12 H 2.154954 5.539405 4.307366 4.983148 4.609819 13 H 1.089634 5.923176 2.482819 4.306886 5.349831 14 H 4.566364 3.767616 5.982518 4.928163 2.697473 15 S 4.730816 3.591492 5.924590 4.897637 2.764954 16 O 6.011961 4.644170 7.342607 6.257115 3.840135 17 O 4.689850 2.025735 5.316619 3.720890 1.485942 18 H 4.911694 1.807112 5.519449 3.645632 1.101688 19 H 4.078581 4.918651 5.927879 5.551318 3.825111 11 12 13 14 15 11 C 0.000000 12 H 2.757445 0.000000 13 H 4.660897 2.482811 0.000000 14 H 1.097958 3.620678 5.492970 0.000000 15 S 1.993742 4.103475 5.609035 2.527102 0.000000 16 O 2.715672 5.013306 6.843577 2.898930 1.450077 17 O 2.677112 4.743948 5.701781 2.911028 1.644025 18 H 2.703228 4.928786 5.991380 2.225908 3.061593 19 H 1.093857 2.481994 4.775599 1.757993 2.560906 16 17 18 19 16 O 0.000000 17 O 2.754449 0.000000 18 H 3.792336 2.106713 0.000000 19 H 2.924684 3.636796 3.748939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634605 0.7208383 0.6048103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1554749267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611843879560E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049202 -0.000712272 0.002876611 2 6 -0.002410492 0.000126820 0.002459534 3 6 -0.003787580 -0.001317917 -0.008000195 4 6 -0.003454074 -0.001465651 -0.008770604 5 6 -0.001175583 -0.000212051 0.001781503 6 6 0.001182030 0.000955919 0.002197434 7 1 -0.000277292 -0.000028368 -0.000538377 8 1 -0.000060762 0.000155906 0.000268649 9 1 -0.000120827 -0.000001576 0.000306171 10 6 -0.010923064 -0.002573826 -0.011040849 11 6 -0.011964424 0.004421508 -0.016964199 12 1 0.000124674 -0.000048393 0.000211258 13 1 0.000023542 -0.000005135 0.000228995 14 1 0.000282688 -0.000700208 -0.000300465 15 16 0.023732932 -0.018819981 0.021705837 16 8 0.002321320 0.007091018 0.003868044 17 8 0.006781409 0.012582805 0.011259846 18 1 0.000613134 0.000384527 -0.000092041 19 1 -0.000838430 0.000166874 -0.001457151 ------------------------------------------------------------------- Cartesian Forces: Max 0.023732932 RMS 0.006878476 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 = 0.000004921 at pt 33 Maximum DWI gradient std dev = 0.004426808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26852 NET REACTION COORDINATE UP TO THIS POINT = 3.76864 # 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 3.059379 0.252154 -0.557446 2 6 0 2.141469 1.196609 -0.096498 3 6 0 0.925886 0.775430 0.465146 4 6 0 0.641053 -0.600397 0.596442 5 6 0 1.594929 -1.542904 0.168846 6 6 0 2.782341 -1.116746 -0.424328 7 1 0 -0.048858 2.744607 0.385981 8 1 0 3.984586 0.574238 -1.031338 9 1 0 2.348944 2.259730 -0.209715 10 6 0 -0.248981 1.689532 0.646528 11 6 0 -0.747621 -0.976739 0.930730 12 1 0 1.386092 -2.606217 0.268262 13 1 0 3.496905 -1.850303 -0.796433 14 1 0 -1.114535 -0.554910 1.877965 15 16 0 -1.853638 -0.227316 -0.502712 16 8 0 -3.200906 -0.616452 -0.126892 17 8 0 -1.237343 1.303923 -0.362649 18 1 0 -0.716024 1.635906 1.644129 19 1 0 -0.930287 -2.055743 0.986555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395358 0.000000 3 C 2.423077 1.403738 0.000000 4 C 2.811868 2.441444 1.411123 0.000000 5 C 2.427828 2.806073 2.431066 1.407493 0.000000 6 C 1.402982 2.422767 2.796054 2.427695 1.394064 7 H 4.094326 2.725182 2.198648 3.421888 4.596948 8 H 1.088265 2.158322 3.411098 3.899827 3.410746 9 H 2.157775 1.089077 2.164181 3.427405 3.895108 10 C 3.802742 2.551335 1.499598 2.457324 3.751909 11 C 4.268266 3.758389 2.467284 1.477091 2.527558 12 H 3.413498 3.894244 3.418492 2.164740 1.088178 13 H 2.160757 3.407461 3.885382 3.414419 2.154941 14 H 4.899401 4.191407 2.815880 2.174042 3.352374 15 S 4.936661 4.260687 3.109341 2.751510 3.751583 16 O 6.334904 5.641727 4.395253 3.909490 4.893445 17 O 4.427864 3.390977 2.375734 2.841595 4.050762 18 H 4.584252 3.374616 2.196882 2.817864 4.197832 19 H 4.860839 4.602878 3.425315 2.177000 2.703399 6 7 8 9 10 6 C 0.000000 7 H 4.856164 0.000000 8 H 2.161777 4.794577 0.000000 9 H 3.410935 2.517819 2.488227 0.000000 10 C 4.267416 1.105042 4.688518 2.794188 0.000000 11 C 3.783704 3.825368 5.352479 4.622127 2.727345 12 H 2.155856 5.541142 4.307717 4.983270 4.611941 13 H 1.089573 5.923152 2.484232 4.307484 5.352030 14 H 4.560905 3.774718 5.978299 4.927098 2.702433 15 S 4.721179 3.588779 5.916654 4.892130 2.751360 16 O 6.011489 4.636287 7.339418 6.251409 3.824866 17 O 4.692686 2.012092 5.314897 3.714621 1.464238 18 H 4.908581 1.804790 5.511897 3.635922 1.102821 19 H 4.081166 4.917415 5.928294 5.550470 3.821895 11 12 13 14 15 11 C 0.000000 12 H 2.765284 0.000000 13 H 4.664998 2.482038 0.000000 14 H 1.099918 3.612774 5.485966 0.000000 15 S 1.959506 4.092606 5.598988 2.514202 0.000000 16 O 2.695732 5.015562 6.843342 2.894163 1.451825 17 O 2.667223 4.750753 5.705297 2.913880 1.656542 18 H 2.708478 4.930265 5.988219 2.239010 3.061811 19 H 1.095780 2.486881 4.777162 1.755294 2.532516 16 17 18 19 16 O 0.000000 17 O 2.756628 0.000000 18 H 3.792659 2.099797 0.000000 19 H 2.909816 3.633455 3.755874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730486 0.7235934 0.6056647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4299722181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640673083051E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066954 -0.000293080 0.002926523 2 6 -0.001871962 0.000065944 0.001755335 3 6 -0.003728094 -0.001052852 -0.007122846 4 6 -0.003738702 -0.001220753 -0.008408085 5 6 -0.001035343 -0.000457976 0.001065904 6 6 0.000839372 0.000576640 0.002528437 7 1 -0.000040840 0.000077839 -0.000304200 8 1 -0.000005140 0.000112375 0.000333537 9 1 -0.000073622 0.000004273 0.000328312 10 6 -0.005181530 0.000021852 -0.005968986 11 6 -0.008628321 0.002303738 -0.013298588 12 1 0.000113429 -0.000056974 0.000229784 13 1 0.000084969 0.000012160 0.000321716 14 1 0.000156231 -0.000642510 -0.000345590 15 16 0.020470933 -0.016359982 0.017100025 16 8 0.002609052 0.007446629 0.003963853 17 8 0.000277539 0.009139111 0.006153546 18 1 0.000441753 0.000303606 -0.000063718 19 1 -0.000622767 0.000019960 -0.001194960 ------------------------------------------------------------------- Cartesian Forces: Max 0.020470933 RMS 0.005425447 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 = 0.000002992 at pt 33 Maximum DWI gradient std dev = 0.004155313 at pt 35 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 = 0.26811 NET REACTION COORDINATE UP TO THIS POINT = 4.03675 # 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 3.059340 0.251882 -0.553259 2 6 0 2.139115 1.196675 -0.094466 3 6 0 0.920747 0.774091 0.455633 4 6 0 0.635867 -0.601932 0.584867 5 6 0 1.593506 -1.543672 0.169841 6 6 0 2.783408 -1.116117 -0.420542 7 1 0 -0.048502 2.746366 0.381941 8 1 0 3.985049 0.575766 -1.025103 9 1 0 2.348083 2.259857 -0.204173 10 6 0 -0.253938 1.690675 0.640145 11 6 0 -0.757646 -0.975048 0.914427 12 1 0 1.387810 -2.607278 0.272089 13 1 0 3.498895 -1.850004 -0.790135 14 1 0 -1.112679 -0.565085 1.873446 15 16 0 -1.843637 -0.235342 -0.494937 16 8 0 -3.198087 -0.608331 -0.122549 17 8 0 -1.239322 1.312351 -0.357644 18 1 0 -0.709785 1.640640 1.643801 19 1 0 -0.938596 -2.056403 0.968759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396402 0.000000 3 C 2.421600 1.402001 0.000000 4 C 2.810258 2.440540 1.411134 0.000000 5 C 2.428077 2.806608 2.430290 1.405772 0.000000 6 C 1.401846 2.422900 2.794651 2.426349 1.395429 7 H 4.093376 2.722898 2.198805 3.423542 4.598435 8 H 1.088336 2.158492 3.409085 3.898205 3.411655 9 H 2.158636 1.089064 2.163362 3.426968 3.895653 10 C 3.804228 2.551547 1.501351 2.459849 3.754363 11 C 4.269524 3.758386 2.467181 1.479764 2.530940 12 H 3.413211 3.894725 3.418406 2.164408 1.088129 13 H 2.160381 3.408110 3.883898 3.412513 2.155435 14 H 4.895106 4.189348 2.817518 2.172373 3.344150 15 S 4.927471 4.251278 3.092629 2.729158 3.737327 16 O 6.330945 5.634231 4.382941 3.898676 4.890779 17 O 4.431856 3.390646 2.370029 2.840623 4.057096 18 H 4.578431 3.366736 2.195743 2.821569 4.197327 19 H 4.860886 4.602746 3.425223 2.177566 2.704202 6 7 8 9 10 6 C 0.000000 7 H 4.856178 0.000000 8 H 2.161458 4.791744 0.000000 9 H 3.410795 2.514724 2.487920 0.000000 10 C 4.269498 1.106055 4.688826 2.794164 0.000000 11 C 3.786966 3.825617 5.353499 4.621842 2.726725 12 H 2.156616 5.544057 4.308147 4.983770 4.615540 13 H 1.089546 5.923209 2.485139 4.307979 5.354052 14 H 4.554724 3.784544 5.974107 4.926832 2.710521 15 S 4.710717 3.589152 5.908685 4.886828 2.743191 16 O 6.010402 4.629081 7.335812 6.244451 3.812499 17 O 4.699337 2.005353 5.318093 3.713596 1.452479 18 H 4.905469 1.803390 5.504405 3.626155 1.103461 19 H 4.082599 4.919677 5.928414 5.550508 3.823264 11 12 13 14 15 11 C 0.000000 12 H 2.771238 0.000000 13 H 4.667893 2.481625 0.000000 14 H 1.101741 3.603796 5.478347 0.000000 15 S 1.926875 4.081258 5.589000 2.500453 0.000000 16 O 2.676855 5.018165 6.843755 2.887004 1.453384 17 O 2.661272 4.760450 5.712989 2.918658 1.667154 18 H 2.715898 4.932172 5.985118 2.253949 3.062537 19 H 1.097737 2.490177 4.777828 1.752938 2.505547 16 17 18 19 16 O 0.000000 17 O 2.753371 0.000000 18 H 3.790714 2.096179 0.000000 19 H 2.897095 3.632945 3.765126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1811090 0.7263852 0.6064500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6595363227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000044 -0.000034 -0.000058 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662880135047E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020575 -0.000092922 0.002885140 2 6 -0.001444244 0.000016704 0.001118816 3 6 -0.003401024 -0.000779495 -0.006146826 4 6 -0.003408153 -0.000959705 -0.007639772 5 6 -0.000944377 -0.000577648 0.000359735 6 6 0.000664589 0.000299805 0.002707587 7 1 0.000059572 0.000117771 -0.000192021 8 1 0.000052607 0.000068455 0.000390075 9 1 -0.000035815 0.000003162 0.000314703 10 6 -0.002191325 0.001311114 -0.003278268 11 6 -0.005338688 0.000166419 -0.009254282 12 1 0.000085442 -0.000055115 0.000210043 13 1 0.000140496 0.000021067 0.000405668 14 1 0.000112242 -0.000597304 -0.000284800 15 16 0.016433378 -0.013338470 0.011730073 16 8 0.002638482 0.007571753 0.004033912 17 8 -0.003404826 0.006696185 0.003564187 18 1 0.000327529 0.000250818 -0.000039803 19 1 -0.000366459 -0.000122595 -0.000884167 ------------------------------------------------------------------- Cartesian Forces: Max 0.016433378 RMS 0.004210598 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 = 0.000001733 at pt 33 Maximum DWI gradient std dev = 0.003464892 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 = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.30498 # 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 3.059544 0.251739 -0.547994 2 6 0 2.136742 1.196690 -0.092917 3 6 0 0.914863 0.772864 0.445148 4 6 0 0.630237 -0.603475 0.571823 5 6 0 1.591893 -1.544793 0.169896 6 6 0 2.784670 -1.115734 -0.415521 7 1 0 -0.047098 2.749009 0.377945 8 1 0 3.986834 0.576888 -1.016018 9 1 0 2.347611 2.259984 -0.197832 10 6 0 -0.256840 1.693411 0.635164 11 6 0 -0.764909 -0.976441 0.900666 12 1 0 1.389320 -2.608569 0.276070 13 1 0 3.502570 -1.849550 -0.780562 14 1 0 -1.110427 -0.577317 1.869359 15 16 0 -1.833640 -0.243488 -0.488592 16 8 0 -3.194617 -0.597871 -0.116935 17 8 0 -1.245322 1.320375 -0.353422 18 1 0 -0.703614 1.645787 1.643414 19 1 0 -0.943799 -2.060007 0.952618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396994 0.000000 3 C 2.420240 1.400761 0.000000 4 C 2.808365 2.439678 1.411158 0.000000 5 C 2.428353 2.807430 2.430159 1.404425 0.000000 6 C 1.401103 2.423054 2.793517 2.424632 1.396253 7 H 4.092058 2.720397 2.198871 3.425714 4.600686 8 H 1.088409 2.158497 3.407407 3.896311 3.412282 9 H 2.159284 1.089066 2.162803 3.426534 3.896494 10 C 3.804824 2.550700 1.502132 2.463047 3.757693 11 C 4.270069 3.758894 2.467630 1.481106 2.532107 12 H 3.413224 3.895484 3.418741 2.164274 1.088084 13 H 2.160041 3.408507 3.882737 3.410564 2.155675 14 H 4.890765 4.188285 2.820135 2.171220 3.335673 15 S 4.918539 4.242005 3.075566 2.706429 3.723073 16 O 6.326309 5.625337 4.368372 3.886377 4.887700 17 O 4.439787 3.394336 2.367251 2.841654 4.066059 18 H 4.572417 3.359190 2.194836 2.826065 4.197668 19 H 4.860326 4.603146 3.425976 2.178091 2.703300 6 7 8 9 10 6 C 0.000000 7 H 4.856412 0.000000 8 H 2.161195 4.788930 0.000000 9 H 3.410848 2.511035 2.487829 0.000000 10 C 4.271536 1.106545 4.688475 2.792500 0.000000 11 C 3.788307 3.829813 5.354024 4.622653 2.730702 12 H 2.157280 5.547731 4.308563 4.984547 4.620154 13 H 1.089550 5.923599 2.485469 4.308337 5.356306 14 H 4.547785 3.797292 5.969896 4.927634 2.721773 15 S 4.700525 3.591331 5.901619 4.882087 2.738741 16 O 6.009094 4.620972 7.332233 6.236198 3.800810 17 O 4.709492 2.002906 5.326092 3.717020 1.446912 18 H 4.902381 1.802643 5.496856 3.616269 1.103830 19 H 4.082271 4.925541 5.927891 5.551508 3.828947 11 12 13 14 15 11 C 0.000000 12 H 2.773926 0.000000 13 H 4.669071 2.481614 0.000000 14 H 1.103199 3.593506 5.469954 0.000000 15 S 1.899853 4.070108 5.580305 2.488857 0.000000 16 O 2.661260 5.020940 6.845393 2.879172 1.454639 17 O 2.660619 4.772232 5.724801 2.925779 1.676323 18 H 2.726080 4.934526 5.982059 2.271286 3.064600 19 H 1.099462 2.490398 4.776861 1.751156 2.483676 16 17 18 19 16 O 0.000000 17 O 2.745058 0.000000 18 H 3.786545 2.094444 0.000000 19 H 2.889285 3.636433 3.777274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872943 0.7290536 0.6071008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8362524099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680133928337E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195829 -0.000045531 0.002799223 2 6 -0.001155016 -0.000016250 0.000599279 3 6 -0.002945469 -0.000531334 -0.005227839 4 6 -0.002633748 -0.000757346 -0.006445784 5 6 -0.000791107 -0.000597238 -0.000245473 6 6 0.000702627 0.000106741 0.002692836 7 1 0.000057812 0.000108573 -0.000178301 8 1 0.000099544 0.000036575 0.000429775 9 1 -0.000017907 -0.000002623 0.000259055 10 6 -0.001181572 0.001511455 -0.002291237 11 6 -0.002632433 -0.001493294 -0.005669739 12 1 0.000051461 -0.000047764 0.000146845 13 1 0.000181379 0.000023209 0.000454332 14 1 0.000123786 -0.000548296 -0.000180288 15 16 0.012307191 -0.010174076 0.006783937 16 8 0.002423835 0.007462986 0.003981427 17 8 -0.004907147 0.004969091 0.002726872 18 1 0.000257783 0.000214049 -0.000038534 19 1 -0.000136847 -0.000218927 -0.000596389 ------------------------------------------------------------------- Cartesian Forces: Max 0.012307191 RMS 0.003217398 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.003493143 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 = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 4.57325 # 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 3.060284 0.251601 -0.541546 2 6 0 2.134289 1.196641 -0.092041 3 6 0 0.908525 0.771786 0.433904 4 6 0 0.625099 -0.605068 0.558422 5 6 0 1.590353 -1.546193 0.168765 6 6 0 2.786573 -1.115611 -0.409410 7 1 0 -0.046061 2.751710 0.372587 8 1 0 3.990250 0.577697 -1.003743 9 1 0 2.347209 2.260023 -0.191840 10 6 0 -0.259283 1.696603 0.630216 11 6 0 -0.768802 -0.981121 0.890417 12 1 0 1.390387 -2.610020 0.278928 13 1 0 3.508222 -1.849031 -0.767849 14 1 0 -1.106977 -0.591356 1.866580 15 16 0 -1.824399 -0.251151 -0.484331 16 8 0 -3.190802 -0.585021 -0.110067 17 8 0 -1.254442 1.327845 -0.348876 18 1 0 -0.697324 1.651303 1.642711 19 1 0 -0.945078 -2.066552 0.939185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397362 0.000000 3 C 2.419124 1.399863 0.000000 4 C 2.806054 2.438629 1.411227 0.000000 5 C 2.428436 2.808384 2.430682 1.403305 0.000000 6 C 1.400587 2.423366 2.792939 2.422668 1.396649 7 H 4.090912 2.718096 2.198884 3.428257 4.603407 8 H 1.088487 2.158445 3.406102 3.894039 3.412505 9 H 2.159752 1.089072 2.162456 3.425975 3.897454 10 C 3.805335 2.549668 1.502531 2.466774 3.761624 11 C 4.269896 3.759761 2.468706 1.481416 2.530948 12 H 3.413299 3.896367 3.419477 2.164166 1.088049 13 H 2.159749 3.408889 3.882179 3.408641 2.155731 14 H 4.886277 4.187951 2.823644 2.170610 3.327142 15 S 4.910821 4.233344 3.059155 2.685634 3.710013 16 O 6.321564 5.615268 4.352161 3.874064 4.884776 17 O 4.451099 3.400982 2.366511 2.844647 4.076875 18 H 4.566154 3.351734 2.193973 2.831200 4.198805 19 H 4.858942 4.603733 3.427436 2.178616 2.700505 6 7 8 9 10 6 C 0.000000 7 H 4.857108 0.000000 8 H 2.160871 4.786692 0.000000 9 H 3.411052 2.507604 2.487768 0.000000 10 C 4.273944 1.106836 4.688316 2.790523 0.000000 11 C 3.787918 3.837255 5.354095 4.624480 2.738159 12 H 2.157870 5.551603 4.308837 4.985424 4.625128 13 H 1.089569 5.924553 2.485359 4.308603 5.359122 14 H 4.540341 3.812302 5.965498 4.929387 2.735313 15 S 4.691904 3.593601 5.896349 4.877895 2.735973 16 O 6.008339 4.610436 7.329261 6.226598 3.787826 17 O 4.722705 2.002020 5.338387 3.723642 1.443934 18 H 4.899444 1.802291 5.489053 3.606287 1.104119 19 H 4.080222 4.934056 5.926591 5.553164 3.837592 11 12 13 14 15 11 C 0.000000 12 H 2.772964 0.000000 13 H 4.668623 2.481949 0.000000 14 H 1.104161 3.582243 5.460953 0.000000 15 S 1.880711 4.059763 5.574087 2.481374 0.000000 16 O 2.650273 5.023866 6.848891 2.872194 1.455540 17 O 2.665148 4.784981 5.740300 2.934847 1.684169 18 H 2.738742 4.937339 5.979109 2.290732 3.068214 19 H 1.100733 2.487105 4.774217 1.749993 2.468864 16 17 18 19 16 O 0.000000 17 O 2.732320 0.000000 18 H 3.780318 2.093186 0.000000 19 H 2.887758 3.643726 3.791936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919341 0.7313968 0.6075461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9612087706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000213 -0.000132 0.000111 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693761079394E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420456 -0.000039439 0.002698485 2 6 -0.000961170 -0.000050154 0.000183897 3 6 -0.002449867 -0.000380888 -0.004406738 4 6 -0.001746483 -0.000647331 -0.005043533 5 6 -0.000511864 -0.000560754 -0.000667205 6 6 0.000898283 -0.000014608 0.002515687 7 1 0.000017479 0.000074661 -0.000199672 8 1 0.000129174 0.000022767 0.000449160 9 1 -0.000021520 -0.000008000 0.000173778 10 6 -0.000966957 0.001187804 -0.001981177 11 6 -0.000862087 -0.002330146 -0.003227617 12 1 0.000026657 -0.000042053 0.000059501 13 1 0.000203988 0.000025124 0.000454441 14 1 0.000140369 -0.000480761 -0.000097977 15 16 0.008725152 -0.007393479 0.003270010 16 8 0.002033968 0.007131642 0.003756788 17 8 -0.005301665 0.003578445 0.002498682 18 1 0.000211840 0.000177293 -0.000048386 19 1 0.000014248 -0.000250123 -0.000388126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725152 RMS 0.002487747 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 = 0.000000437 at pt 33 Maximum DWI gradient std dev = 0.003270042 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 = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 4.84155 # 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 3.061854 0.251480 -0.533953 2 6 0 2.131761 1.196481 -0.092013 3 6 0 0.902155 0.770726 0.422334 4 6 0 0.621159 -0.606833 0.545872 5 6 0 1.589370 -1.547768 0.166505 6 6 0 2.789558 -1.115690 -0.402552 7 1 0 -0.046147 2.753753 0.365338 8 1 0 3.995353 0.578526 -0.988487 9 1 0 2.346331 2.259928 -0.187559 10 6 0 -0.261958 1.699345 0.624758 11 6 0 -0.769796 -0.988099 0.883121 12 1 0 1.391153 -2.611604 0.279513 13 1 0 3.515816 -1.848419 -0.753050 14 1 0 -1.102424 -0.606152 1.864867 15 16 0 -1.816495 -0.257914 -0.482001 16 8 0 -3.187111 -0.570197 -0.102276 17 8 0 -1.265830 1.334294 -0.343699 18 1 0 -0.690953 1.656746 1.641549 19 1 0 -0.943097 -2.074965 0.928234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397645 0.000000 3 C 2.418346 1.399196 0.000000 4 C 2.803519 2.437367 1.411344 0.000000 5 C 2.428197 2.809256 2.431692 1.402395 0.000000 6 C 1.400202 2.423895 2.793080 2.420826 1.396771 7 H 4.090204 2.716165 2.198845 3.430952 4.606250 8 H 1.088568 2.158358 3.405177 3.891596 3.412314 9 H 2.160053 1.089077 2.162252 3.425268 3.898320 10 C 3.806133 2.548828 1.502820 2.470744 3.765788 11 C 4.269214 3.760626 2.470063 1.481166 2.528326 12 H 3.413241 3.897184 3.420479 2.164011 1.088029 13 H 2.159551 3.409399 3.882354 3.407019 2.155729 14 H 4.881709 4.187938 2.827550 2.170366 3.319161 15 S 4.905147 4.225646 3.044172 2.668412 3.699217 16 O 6.317520 5.604611 4.335365 3.863206 4.882895 17 O 4.465146 3.409686 2.367398 2.849567 4.088857 18 H 4.559730 3.344367 2.193059 2.836536 4.200540 19 H 4.856951 4.604130 3.429118 2.179107 2.696582 6 7 8 9 10 6 C 0.000000 7 H 4.858340 0.000000 8 H 2.160470 4.785204 0.000000 9 H 3.411374 2.504697 2.487544 0.000000 10 C 4.276861 1.107090 4.688656 2.788778 0.000000 11 C 3.786586 3.846196 5.353865 4.626692 2.747181 12 H 2.158358 5.555201 4.308899 4.986216 4.629930 13 H 1.089583 5.926075 2.485045 4.308828 5.362515 14 H 4.533029 3.827959 5.960908 4.931611 2.749467 15 S 4.685917 3.594753 5.893534 4.873945 2.733563 16 O 6.009019 4.597060 7.327532 6.215775 3.773052 17 O 4.738360 2.001305 5.354155 3.732142 1.441850 18 H 4.896806 1.802196 5.480977 3.596464 1.104407 19 H 4.077244 4.943470 5.924789 5.554875 3.847268 11 12 13 14 15 11 C 0.000000 12 H 2.769442 0.000000 13 H 4.667299 2.482505 0.000000 14 H 1.104695 3.571150 5.452052 0.000000 15 S 1.868772 4.050774 5.571061 2.477692 0.000000 16 O 2.643684 5.027287 6.854677 2.866508 1.456125 17 O 2.672947 4.797714 5.758591 2.944452 1.690410 18 H 2.752568 4.940558 5.976386 2.310820 3.072822 19 H 1.101521 2.481439 4.770738 1.749308 2.460339 16 17 18 19 16 O 0.000000 17 O 2.716007 0.000000 18 H 3.772401 2.091809 0.000000 19 H 2.891692 3.653083 3.807632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959636 0.7332143 0.6077201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0420882794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704859207768E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648983 -0.000007941 0.002574198 2 6 -0.000807937 -0.000091846 -0.000134232 3 6 -0.001965034 -0.000341865 -0.003677095 4 6 -0.001010870 -0.000611732 -0.003776827 5 6 -0.000158980 -0.000500403 -0.000871092 6 6 0.001134911 -0.000058609 0.002264277 7 1 -0.000018264 0.000036517 -0.000212629 8 1 0.000142636 0.000023320 0.000448033 9 1 -0.000037329 -0.000009682 0.000083661 10 6 -0.000907037 0.000745240 -0.001821674 11 6 0.000029382 -0.002430352 -0.001965077 12 1 0.000020173 -0.000039976 -0.000019072 13 1 0.000210943 0.000029451 0.000417949 14 1 0.000137557 -0.000399310 -0.000059273 15 16 0.005923469 -0.005292543 0.001350174 16 8 0.001550707 0.006604645 0.003404877 17 8 -0.005152859 0.002440535 0.002321146 18 1 0.000177909 0.000137460 -0.000059233 19 1 0.000081638 -0.000232910 -0.000268113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604645 RMS 0.001982865 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003181191 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 = 0.26861 NET REACTION COORDINATE UP TO THIS POINT = 5.11016 # 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 3.064465 0.251502 -0.525351 2 6 0 2.129227 1.196172 -0.092884 3 6 0 0.896117 0.769470 0.410805 4 6 0 0.618580 -0.608904 0.534615 5 6 0 1.589369 -1.549430 0.163445 6 6 0 2.793882 -1.115816 -0.395201 7 1 0 -0.047322 2.754786 0.356481 8 1 0 4.002023 0.579749 -0.970767 9 1 0 2.344551 2.259716 -0.185796 10 6 0 -0.264896 1.701185 0.618758 11 6 0 -0.768962 -0.996037 0.877337 12 1 0 1.392135 -2.613327 0.277586 13 1 0 3.525145 -1.847577 -0.737215 14 1 0 -1.097304 -0.620684 1.863388 15 16 0 -1.810196 -0.263726 -0.480922 16 8 0 -3.184007 -0.554000 -0.093914 17 8 0 -1.278633 1.339444 -0.338047 18 1 0 -0.684542 1.661658 1.639894 19 1 0 -0.939281 -2.083980 0.918651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397891 0.000000 3 C 2.417936 1.398692 0.000000 4 C 2.801103 2.436002 1.411478 0.000000 5 C 2.427696 2.809890 2.432916 1.401708 0.000000 6 C 1.399897 2.424551 2.793825 2.419391 1.396767 7 H 4.089899 2.714511 2.198751 3.433594 4.608936 8 H 1.088649 2.158245 3.404614 3.889313 3.411853 9 H 2.160208 1.089093 2.162112 3.424463 3.898956 10 C 3.807258 2.548195 1.503093 2.474696 3.769895 11 C 4.268379 3.761198 2.471266 1.480745 2.525393 12 H 3.413010 3.897798 3.421563 2.163831 1.088029 13 H 2.159455 3.410009 3.883127 3.405875 2.155762 14 H 4.877203 4.187896 2.831298 2.170262 3.312187 15 S 4.902016 4.219115 3.030973 2.655074 3.691244 16 O 6.314933 5.594065 4.318995 3.854573 4.882850 17 O 4.481206 3.419670 2.369638 2.856049 4.101526 18 H 4.553227 3.337138 2.192063 2.841693 4.202577 19 H 4.854853 4.604165 3.430563 2.179510 2.692609 6 7 8 9 10 6 C 0.000000 7 H 4.859940 0.000000 8 H 2.160051 4.784305 0.000000 9 H 3.411739 2.502042 2.487104 0.000000 10 C 4.280155 1.107340 4.689436 2.787198 0.000000 11 C 3.785176 3.854962 5.353587 4.628622 2.756076 12 H 2.158720 5.558318 4.308785 4.986819 4.634347 13 H 1.089585 5.927937 2.484728 4.309028 5.366264 14 H 4.526335 3.842789 5.956225 4.933784 2.762804 15 S 4.683048 3.594493 5.893496 4.869988 2.730957 16 O 6.011785 4.581453 7.327570 6.204062 3.756990 17 O 4.755727 2.000422 5.372411 3.741329 1.440137 18 H 4.894425 1.802256 5.472657 3.586951 1.104710 19 H 4.074316 4.952300 5.922992 5.556171 3.856450 11 12 13 14 15 11 C 0.000000 12 H 2.765080 0.000000 13 H 4.665968 2.483128 0.000000 14 H 1.104986 3.561278 5.443844 0.000000 15 S 1.861535 4.043622 5.571367 2.476171 0.000000 16 O 2.640296 5.031890 6.862936 2.861784 1.456499 17 O 2.681678 4.810032 5.778644 2.953184 1.695030 18 H 2.766219 4.944084 5.973847 2.330109 3.077672 19 H 1.101968 2.475212 4.767481 1.748923 2.455732 16 17 18 19 16 O 0.000000 17 O 2.697254 0.000000 18 H 3.763317 2.090219 0.000000 19 H 2.899124 3.662551 3.822942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004197 0.7344002 0.6075808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0903292557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714119782037E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835539 0.000056144 0.002408481 2 6 -0.000659297 -0.000127567 -0.000348507 3 6 -0.001522242 -0.000365189 -0.003048180 4 6 -0.000503799 -0.000608997 -0.002841062 5 6 0.000175794 -0.000430380 -0.000896086 6 6 0.001322085 -0.000035951 0.002019798 7 1 -0.000036246 0.000005084 -0.000207331 8 1 0.000143672 0.000030331 0.000429001 9 1 -0.000052545 -0.000008873 0.000010735 10 6 -0.000812883 0.000362275 -0.001662742 11 6 0.000369966 -0.002155671 -0.001439213 12 1 0.000029411 -0.000037907 -0.000067989 13 1 0.000208300 0.000034964 0.000369415 14 1 0.000122860 -0.000320657 -0.000050054 15 16 0.003758674 -0.003805166 0.000507652 16 8 0.001045076 0.005928389 0.003010419 17 8 -0.004672030 0.001576004 0.002080066 18 1 0.000151950 0.000099622 -0.000066786 19 1 0.000095713 -0.000196457 -0.000207617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928389 RMS 0.001612809 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003654172 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.37903 # 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 3.068204 0.251817 -0.515906 2 6 0 2.126814 1.195725 -0.094565 3 6 0 0.890635 0.767855 0.399449 4 6 0 0.617173 -0.611362 0.524359 5 6 0 1.590579 -1.551110 0.159968 6 6 0 2.799623 -1.115794 -0.387380 7 1 0 -0.049160 2.754766 0.346558 8 1 0 4.010073 0.581615 -0.951141 9 1 0 2.341811 2.259445 -0.186564 10 6 0 -0.267865 1.702023 0.612333 11 6 0 -0.767196 -1.004098 0.871844 12 1 0 1.393936 -2.615173 0.273714 13 1 0 3.536072 -1.846347 -0.720722 14 1 0 -1.091920 -0.634530 1.861493 15 16 0 -1.805667 -0.268693 -0.480457 16 8 0 -3.181856 -0.537001 -0.085164 17 8 0 -1.292031 1.343304 -0.332174 18 1 0 -0.678019 1.665780 1.637778 19 1 0 -0.934759 -2.092866 0.909347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398108 0.000000 3 C 2.417846 1.398306 0.000000 4 C 2.799069 2.434676 1.411603 0.000000 5 C 2.427083 2.810238 2.434106 1.401223 0.000000 6 C 1.399648 2.425187 2.794900 2.418431 1.396739 7 H 4.089811 2.712943 2.198597 3.436049 4.611304 8 H 1.088721 2.158129 3.404361 3.887425 3.411310 9 H 2.160251 1.089123 2.161982 3.423642 3.899329 10 C 3.808592 2.547652 1.503367 2.478464 3.773767 11 C 4.267724 3.761444 2.472120 1.480359 2.522913 12 H 3.412668 3.898163 3.422571 2.163663 1.088042 13 H 2.159431 3.410613 3.884221 3.405200 2.155858 14 H 4.872809 4.187630 2.834569 2.170129 3.306222 15 S 4.901715 4.214005 3.019721 2.645228 3.686357 16 O 6.314351 5.584300 4.303799 3.848333 4.885145 17 O 4.498527 3.430267 2.372856 2.863464 4.114520 18 H 4.546629 3.330023 2.190983 2.846507 4.204622 19 H 4.853102 4.603900 3.431586 2.179808 2.689312 6 7 8 9 10 6 C 0.000000 7 H 4.861631 0.000000 8 H 2.159679 4.783720 0.000000 9 H 3.412060 2.499260 2.486522 0.000000 10 C 4.283573 1.107582 4.690471 2.785563 0.000000 11 C 3.784220 3.862714 5.353510 4.629996 2.764013 12 H 2.158967 5.560942 4.308584 4.987206 4.638364 13 H 1.089579 5.929858 2.484507 4.309190 5.370093 14 H 4.520305 3.856126 5.951492 4.935599 2.774697 15 S 4.683476 3.593129 5.896389 4.866151 2.728139 16 O 6.017012 4.564636 7.329738 6.192034 3.740464 17 O 4.774080 1.999408 5.392179 3.750376 1.438641 18 H 4.892077 1.802389 5.464076 3.577714 1.105024 19 H 4.072074 4.959894 5.921624 5.556937 3.864472 11 12 13 14 15 11 C 0.000000 12 H 2.761125 0.000000 13 H 4.665165 2.483694 0.000000 14 H 1.105184 3.552952 5.436418 0.000000 15 S 1.856869 4.038837 5.575024 2.475480 0.000000 16 O 2.639058 5.038399 6.873782 2.857765 1.456757 17 O 2.689871 4.821934 5.799605 2.960413 1.698335 18 H 2.779003 4.947750 5.971275 2.347933 3.082320 19 H 1.102225 2.469748 4.765105 1.748721 2.453089 16 17 18 19 16 O 0.000000 17 O 2.677312 0.000000 18 H 3.753661 2.088472 0.000000 19 H 2.908473 3.671005 3.837179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059411 0.7349182 0.6070966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135186917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721917923462E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952595 0.000133628 0.002199660 2 6 -0.000501970 -0.000143684 -0.000460765 3 6 -0.001137332 -0.000399176 -0.002531384 4 6 -0.000191880 -0.000606053 -0.002229689 5 6 0.000439816 -0.000356194 -0.000812370 6 6 0.001428750 0.000023223 0.001818855 7 1 -0.000039258 -0.000016419 -0.000188789 8 1 0.000135568 0.000037822 0.000396308 9 1 -0.000059467 -0.000007881 -0.000035193 10 6 -0.000665939 0.000086062 -0.001482590 11 6 0.000447243 -0.001793790 -0.001249119 12 1 0.000046019 -0.000033670 -0.000086328 13 1 0.000200285 0.000040646 0.000326152 14 1 0.000107561 -0.000256387 -0.000052609 15 16 0.002038036 -0.002730937 0.000211323 16 8 0.000569426 0.005155091 0.002638077 17 8 -0.003988906 0.000959554 0.001786566 18 1 0.000132305 0.000067428 -0.000070027 19 1 0.000087147 -0.000159260 -0.000178076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005155091 RMS 0.001321423 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004435615 at pt 72 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 5.64800 # 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 3.073048 0.252538 -0.505808 2 6 0 2.124696 1.195199 -0.096866 3 6 0 0.885849 0.765819 0.388234 4 6 0 0.616653 -0.614219 0.514552 5 6 0 1.593074 -1.552748 0.156399 6 6 0 2.806761 -1.115465 -0.378971 7 1 0 -0.051190 2.753815 0.336090 8 1 0 4.019272 0.584228 -0.930169 9 1 0 2.338377 2.259188 -0.189324 10 6 0 -0.270574 1.701930 0.605628 11 6 0 -0.765025 -1.011974 0.865894 12 1 0 1.397016 -2.617085 0.268756 13 1 0 3.548557 -1.844612 -0.703395 14 1 0 -1.086294 -0.647784 1.858856 15 16 0 -1.803105 -0.272873 -0.480197 16 8 0 -3.180936 -0.519762 -0.076039 17 8 0 -1.305250 1.345999 -0.326356 18 1 0 -0.671259 1.668992 1.635260 19 1 0 -0.930123 -2.101403 0.899506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.417976 1.398010 0.000000 4 C 2.797549 2.433519 1.411710 0.000000 5 C 2.426500 2.810334 2.435091 1.400896 0.000000 6 C 1.399439 2.425688 2.796021 2.417893 1.396738 7 H 4.089748 2.711312 2.198383 3.438242 4.613283 8 H 1.088779 2.158031 3.404336 3.886040 3.410827 9 H 2.160219 1.089165 2.161843 3.422900 3.899470 10 C 3.809965 2.547075 1.503622 2.481937 3.777290 11 C 4.267478 3.761516 2.472669 1.480096 2.521200 12 H 3.412297 3.898295 3.423390 2.163528 1.088060 13 H 2.159441 3.411115 3.885359 3.404896 2.156002 14 H 4.868506 4.187110 2.837314 2.169864 3.300959 15 S 4.904446 4.210677 3.010570 2.638422 3.684748 16 O 6.316127 5.575953 4.290338 3.844398 4.890016 17 O 4.516343 3.440921 2.376586 2.871113 4.127477 18 H 4.539862 3.322966 2.189836 2.850922 4.206405 19 H 4.851940 4.603505 3.432217 2.180005 2.686959 6 7 8 9 10 6 C 0.000000 7 H 4.863180 0.000000 8 H 2.159388 4.783218 0.000000 9 H 3.412277 2.496146 2.485910 0.000000 10 C 4.286856 1.107809 4.691557 2.783722 0.000000 11 C 3.783921 3.869292 5.353803 4.630885 2.770829 12 H 2.159119 5.563128 4.308370 4.987388 4.642006 13 H 1.089572 5.931629 2.484404 4.309289 5.373756 14 H 4.514695 3.867962 5.946707 4.936993 2.785164 15 S 4.687332 3.591152 5.902303 4.862903 2.725347 16 O 6.024877 4.547688 7.334257 6.180470 3.724351 17 O 4.792724 1.998361 5.412524 3.758818 1.437301 18 H 4.889473 1.802545 5.455201 3.568662 1.105340 19 H 4.070735 4.966196 5.920881 5.557283 3.871267 11 12 13 14 15 11 C 0.000000 12 H 2.758147 0.000000 13 H 4.665077 2.484134 0.000000 14 H 1.105360 3.545898 5.429491 0.000000 15 S 1.853603 4.036959 5.582156 2.474984 0.000000 16 O 2.639344 5.047305 6.887298 2.854424 1.456953 17 O 2.696913 4.833470 5.820790 2.966186 1.700668 18 H 2.790751 4.951317 5.968380 2.364255 3.086596 19 H 1.102380 2.465633 4.763801 1.748643 2.451367 16 17 18 19 16 O 0.000000 17 O 2.657427 0.000000 18 H 3.744017 2.086673 0.000000 19 H 2.918807 3.678048 3.850223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127557 0.7347596 0.6062393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141761282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728495884666E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999022 0.000203738 0.001963417 2 6 -0.000339982 -0.000139800 -0.000487404 3 6 -0.000814332 -0.000416065 -0.002116875 4 6 -0.000015849 -0.000586629 -0.001848968 5 6 0.000619915 -0.000281575 -0.000680183 6 6 0.001458355 0.000088746 0.001662355 7 1 -0.000033828 -0.000028655 -0.000163815 8 1 0.000121709 0.000042967 0.000355005 9 1 -0.000057011 -0.000007440 -0.000055801 10 6 -0.000492190 -0.000090795 -0.001292233 11 6 0.000420013 -0.001469165 -0.001190876 12 1 0.000062387 -0.000027863 -0.000083739 13 1 0.000188296 0.000045859 0.000293248 14 1 0.000095350 -0.000209701 -0.000058187 15 16 0.000661725 -0.001911389 0.000150271 16 8 0.000159929 0.004336986 0.002325737 17 8 -0.003223105 0.000537228 0.001462379 18 1 0.000116826 0.000041581 -0.000069613 19 1 0.000072771 -0.000128029 -0.000164717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336986 RMS 0.001087873 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005379090 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 = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 5.91696 # 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 3.078898 0.253714 -0.495261 2 6 0 2.123070 1.194670 -0.099531 3 6 0 0.881858 0.763391 0.377118 4 6 0 0.616767 -0.617408 0.504708 5 6 0 1.596813 -1.554282 0.152982 6 6 0 2.815192 -1.114738 -0.369838 7 1 0 -0.053042 2.752119 0.325529 8 1 0 4.029354 0.587563 -0.908426 9 1 0 2.334686 2.259006 -0.193299 10 6 0 -0.272768 1.701046 0.598783 11 6 0 -0.762730 -1.019621 0.859030 12 1 0 1.401592 -2.618982 0.263499 13 1 0 3.562527 -1.842324 -0.684905 14 1 0 -1.080379 -0.660821 1.855317 15 16 0 -1.802704 -0.276239 -0.479915 16 8 0 -3.181413 -0.502903 -0.066427 17 8 0 -1.317599 1.347682 -0.320911 18 1 0 -0.664204 1.671227 1.632383 19 1 0 -0.925610 -2.109610 0.888433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418222 1.397785 0.000000 4 C 2.796584 2.432629 1.411793 0.000000 5 C 2.426035 2.810240 2.435776 1.400690 0.000000 6 C 1.399262 2.425998 2.796979 2.417693 1.396777 7 H 4.089593 2.709573 2.198122 3.440126 4.614855 8 H 1.088819 2.157964 3.404449 3.885184 3.410476 9 H 2.160145 1.089212 2.161700 3.422311 3.899427 10 C 3.811216 2.546390 1.503827 2.485026 3.780375 11 C 4.267739 3.761618 2.473063 1.479977 2.520280 12 H 3.411958 3.898239 3.423957 2.163430 1.088077 13 H 2.159453 3.411456 3.886339 3.404864 2.156167 14 H 4.864276 4.186450 2.839688 2.169409 3.295993 15 S 4.910308 4.209509 3.003699 2.634335 3.686552 16 O 6.320433 5.569596 4.279067 3.842588 4.897446 17 O 4.533911 3.451178 2.380389 2.878368 4.140020 18 H 4.532883 3.315951 2.188645 2.854889 4.207699 19 H 4.851391 4.603128 3.432567 2.180100 2.685497 6 7 8 9 10 6 C 0.000000 7 H 4.864452 0.000000 8 H 2.159189 4.782667 0.000000 9 H 3.412360 2.492707 2.485363 0.000000 10 C 4.289798 1.108017 4.692524 2.781642 0.000000 11 C 3.784269 3.874830 5.354532 4.631498 2.776656 12 H 2.159197 5.564939 4.308187 4.987394 4.645271 13 H 1.089568 5.933146 2.484399 4.309313 5.377064 14 H 4.509194 3.878638 5.941895 4.938105 2.794553 15 S 4.694695 3.589012 5.911233 4.860823 2.722856 16 O 6.035369 4.531612 7.341202 6.170218 3.709462 17 O 4.811015 1.997357 5.432574 3.766428 1.436097 18 H 4.886378 1.802697 5.446056 3.559767 1.105640 19 H 4.070210 4.971383 5.920736 5.557380 3.877009 11 12 13 14 15 11 C 0.000000 12 H 2.756249 0.000000 13 H 4.665664 2.484413 0.000000 14 H 1.105542 3.539557 5.422661 0.000000 15 S 1.851199 4.038394 5.592883 2.474462 0.000000 16 O 2.640738 5.058713 6.903426 2.851733 1.457117 17 O 2.702640 4.844581 5.841597 2.970913 1.702271 18 H 2.801507 4.954518 5.964907 2.379359 3.090405 19 H 1.102484 2.462899 4.763424 1.748658 2.450085 16 17 18 19 16 O 0.000000 17 O 2.638794 0.000000 18 H 3.734855 2.084938 0.000000 19 H 2.929490 3.683617 3.862191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208319 0.7339377 0.6049941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0924747142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734058756624E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990435 0.000252786 0.001724194 2 6 -0.000185962 -0.000123966 -0.000452777 3 6 -0.000551917 -0.000408148 -0.001780544 4 6 0.000076986 -0.000547610 -0.001604154 5 6 0.000722132 -0.000210762 -0.000539658 6 6 0.001425013 0.000140729 0.001535059 7 1 -0.000025315 -0.000033722 -0.000137612 8 1 0.000105754 0.000045024 0.000310538 9 1 -0.000047948 -0.000007199 -0.000058554 10 6 -0.000323518 -0.000191888 -0.001108839 11 6 0.000359541 -0.001209540 -0.001183539 12 1 0.000073941 -0.000021669 -0.000071039 13 1 0.000172561 0.000049916 0.000268352 14 1 0.000085510 -0.000178725 -0.000064427 15 16 -0.000401869 -0.001261969 0.000170747 16 8 -0.000159893 0.003527810 0.002093613 17 8 -0.002477579 0.000260537 0.001126307 18 1 0.000102995 0.000021604 -0.000066600 19 1 0.000059132 -0.000103209 -0.000161067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527810 RMS 0.000906933 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006392108 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.18587 # 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 3.085588 0.255318 -0.484467 2 6 0 2.122109 1.194201 -0.102271 3 6 0 0.878732 0.760679 0.366161 4 6 0 0.617325 -0.620803 0.494563 5 6 0 1.601640 -1.555652 0.149883 6 6 0 2.824693 -1.113608 -0.359951 7 1 0 -0.054484 2.749894 0.315262 8 1 0 4.040024 0.591485 -0.886485 9 1 0 2.331197 2.258933 -0.197705 10 6 0 -0.274297 1.699537 0.591927 11 6 0 -0.760466 -1.027048 0.850968 12 1 0 1.407601 -2.620779 0.258500 13 1 0 3.577725 -1.839533 -0.665126 14 1 0 -1.074217 -0.674065 1.850775 15 16 0 -1.804547 -0.278713 -0.479513 16 8 0 -3.183292 -0.487093 -0.056126 17 8 0 -1.328519 1.348526 -0.316213 18 1 0 -0.656967 1.672454 1.629170 19 1 0 -0.921300 -2.117544 0.875532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418506 1.397625 0.000000 4 C 2.796142 2.432041 1.411847 0.000000 5 C 2.425720 2.810011 2.436137 1.400580 0.000000 6 C 1.399118 2.426109 2.797669 2.417752 1.396851 7 H 4.089319 2.707781 2.197831 3.441667 4.616040 8 H 1.088841 2.157928 3.404632 3.884817 3.410275 9 H 2.160049 1.089257 2.161565 3.421910 3.899248 10 C 3.812246 2.545592 1.503961 2.487658 3.782961 11 C 4.268487 3.761895 2.473455 1.479989 2.520016 12 H 3.411683 3.898045 3.424260 2.163370 1.088092 13 H 2.159453 3.411622 3.887058 3.405018 2.156326 14 H 4.860153 4.185847 2.841933 2.168747 3.290964 15 S 4.919211 4.210751 2.999249 2.632739 3.691723 16 O 6.327204 5.565623 4.270281 3.842632 4.907120 17 O 4.550578 3.460697 2.383937 2.884774 4.151786 18 H 4.525755 3.309061 2.187441 2.858353 4.208357 19 H 4.851312 4.602836 3.432746 2.180078 2.684682 6 7 8 9 10 6 C 0.000000 7 H 4.865411 0.000000 8 H 2.159077 4.782042 0.000000 9 H 3.412315 2.489107 2.484933 0.000000 10 C 4.292271 1.108202 4.693277 2.779396 0.000000 11 C 3.785126 3.879521 5.355660 4.632037 2.781677 12 H 2.159212 5.566422 4.308050 4.987259 4.648127 13 H 1.089567 5.934387 2.484466 4.309262 5.379895 14 H 4.503555 3.888592 5.937144 4.939190 2.803311 15 S 4.705445 3.587039 5.922997 4.860396 2.720868 16 O 6.048199 4.517239 7.350450 6.162004 3.696427 17 O 4.828373 1.996437 5.451567 3.773117 1.435030 18 H 4.882694 1.802836 5.436796 3.551135 1.105913 19 H 4.070230 4.975664 5.921004 5.557349 3.881900 11 12 13 14 15 11 C 0.000000 12 H 2.755269 0.000000 13 H 4.666752 2.484527 0.000000 14 H 1.105736 3.533335 5.415593 0.000000 15 S 1.849403 4.043245 5.607091 2.473849 0.000000 16 O 2.642812 5.072268 6.921800 2.849460 1.457263 17 O 2.707092 4.855104 5.861458 2.975127 1.703284 18 H 2.811339 4.957119 5.960744 2.393607 3.093629 19 H 1.102566 2.461250 4.763628 1.748746 2.448994 16 17 18 19 16 O 0.000000 17 O 2.622465 0.000000 18 H 3.726417 2.083369 0.000000 19 H 2.939892 3.687781 3.873232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299601 0.7325053 0.6033770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0489250265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738805492879E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946320 0.000276054 0.001505389 2 6 -0.000053470 -0.000104374 -0.000381186 3 6 -0.000347896 -0.000379260 -0.001500909 4 6 0.000123331 -0.000493851 -0.001429162 5 6 0.000759763 -0.000148370 -0.000414559 6 6 0.001345104 0.000170874 0.001420162 7 1 -0.000016957 -0.000033901 -0.000113456 8 1 0.000090780 0.000044331 0.000267991 9 1 -0.000035997 -0.000006738 -0.000051347 10 6 -0.000183706 -0.000240742 -0.000946412 11 6 0.000295367 -0.001008799 -0.001193485 12 1 0.000079099 -0.000015902 -0.000056125 13 1 0.000153870 0.000052190 0.000247183 14 1 0.000076600 -0.000159374 -0.000071049 15 16 -0.001165256 -0.000748740 0.000198313 16 8 -0.000377778 0.002781773 0.001946395 17 8 -0.001826228 0.000091215 0.000796963 18 1 0.000089007 0.000006823 -0.000061844 19 1 0.000048047 -0.000083210 -0.000162863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781773 RMS 0.000775123 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007343639 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.45474 # 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 3.092886 0.257251 -0.473603 2 6 0 2.121905 1.193823 -0.104794 3 6 0 0.876473 0.757836 0.355531 4 6 0 0.618187 -0.624239 0.484090 5 6 0 1.607282 -1.556821 0.147179 6 6 0 2.834910 -1.112146 -0.349447 7 1 0 -0.055434 2.747356 0.305595 8 1 0 4.050975 0.595781 -0.864821 9 1 0 2.328282 2.258974 -0.201877 10 6 0 -0.275150 1.697579 0.585166 11 6 0 -0.758320 -1.034245 0.841594 12 1 0 1.414712 -2.622405 0.254038 13 1 0 3.593666 -1.836371 -0.644308 14 1 0 -1.067978 -0.687813 1.845188 15 16 0 -1.808508 -0.280250 -0.479002 16 8 0 -3.186360 -0.472905 -0.044905 17 8 0 -1.337673 1.348727 -0.312625 18 1 0 -0.649842 1.672702 1.625622 19 1 0 -0.917223 -2.125222 0.860441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418788 1.397528 0.000000 4 C 2.796129 2.431728 1.411868 0.000000 5 C 2.425541 2.809692 2.436212 1.400545 0.000000 6 C 1.399005 2.426052 2.798088 2.417994 1.396940 7 H 4.088972 2.706047 2.197530 3.442859 4.616889 8 H 1.088847 2.157918 3.404847 3.884848 3.410202 9 H 2.159941 1.089294 2.161451 3.421680 3.898970 10 C 3.813031 2.544737 1.504023 2.489801 3.785037 11 C 4.269601 3.762397 2.473936 1.480097 2.520192 12 H 3.411474 3.897753 3.424329 2.163341 1.088105 13 H 2.159439 3.411632 3.887509 3.405293 2.156461 14 H 4.856205 4.185491 2.844270 2.167898 3.285639 15 S 4.930781 4.214389 2.997198 2.633387 3.699913 16 O 6.336075 5.564103 4.263999 3.844128 4.918412 17 O 4.565861 3.469275 2.387055 2.890111 4.162498 18 H 4.518657 3.302460 2.186264 2.861281 4.208351 19 H 4.851477 4.602611 3.432827 2.179925 2.684203 6 7 8 9 10 6 C 0.000000 7 H 4.866100 0.000000 8 H 2.159037 4.781396 0.000000 9 H 3.412169 2.485589 2.484628 0.000000 10 C 4.294244 1.108362 4.693802 2.777132 0.000000 11 C 3.786284 3.883536 5.357066 4.632627 2.786050 12 H 2.159175 5.567614 4.307952 4.987016 4.650542 13 H 1.089567 5.935386 2.484576 4.309152 5.382207 14 H 4.497668 3.898202 5.932575 4.940507 2.811819 15 S 4.719128 3.585423 5.937157 4.861841 2.719458 16 O 6.062761 4.505067 7.361615 6.156223 3.685530 17 O 4.844347 1.995619 5.468947 3.778895 1.434114 18 H 4.878501 1.802962 5.427683 3.542978 1.106147 19 H 4.070460 4.979211 5.921434 5.557247 3.886108 11 12 13 14 15 11 C 0.000000 12 H 2.754912 0.000000 13 H 4.668093 2.484496 0.000000 14 H 1.105940 3.526777 5.408115 0.000000 15 S 1.848074 4.051195 5.624263 2.473126 0.000000 16 O 2.645064 5.087198 6.941692 2.847135 1.457406 17 O 2.710430 4.864835 5.879879 2.979327 1.703800 18 H 2.820289 4.958989 5.955967 2.407297 3.096122 19 H 1.102649 2.460251 4.764014 1.748885 2.447941 16 17 18 19 16 O 0.000000 17 O 2.609150 0.000000 18 H 3.718631 2.082036 0.000000 19 H 2.949370 3.690689 3.883455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2398018 0.7305711 0.6014495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9861426944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742924085175E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.87D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882866 0.000276890 0.001321668 2 6 0.000048426 -0.000085540 -0.000292128 3 6 -0.000198716 -0.000338156 -0.001265891 4 6 0.000144365 -0.000433501 -0.001287961 5 6 0.000748751 -0.000097956 -0.000316719 6 6 0.001235648 0.000180592 0.001307204 7 1 -0.000010249 -0.000031250 -0.000093026 8 1 0.000078347 0.000041706 0.000231011 9 1 -0.000024167 -0.000005888 -0.000039862 10 6 -0.000083714 -0.000256208 -0.000812809 11 6 0.000238524 -0.000854879 -0.001202132 12 1 0.000078471 -0.000011049 -0.000043396 13 1 0.000134077 0.000052294 0.000226652 14 1 0.000067901 -0.000147192 -0.000077679 15 16 -0.001654837 -0.000359370 0.000203766 16 8 -0.000494434 0.002143920 0.001871586 17 8 -0.001305288 -0.000004455 0.000492167 18 1 0.000074400 -0.000003485 -0.000056178 19 1 0.000039628 -0.000066473 -0.000166271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143920 RMS 0.000683819 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008119231 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.72362 # 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 3.100529 0.259385 -0.462776 2 6 0 2.122434 1.193547 -0.106846 3 6 0 0.874991 0.755012 0.345418 4 6 0 0.619247 -0.627571 0.473421 5 6 0 1.613402 -1.557780 0.144844 6 6 0 2.845428 -1.110466 -0.338588 7 1 0 -0.055940 2.744694 0.296690 8 1 0 4.061933 0.600228 -0.843703 9 1 0 2.326149 2.259113 -0.205319 10 6 0 -0.275451 1.695345 0.578552 11 6 0 -0.756335 -1.041185 0.830982 12 1 0 1.422451 -2.623823 0.250121 13 1 0 3.609764 -1.833004 -0.622982 14 1 0 -1.061889 -0.702166 1.838592 15 16 0 -1.814233 -0.280896 -0.478452 16 8 0 -3.190228 -0.460635 -0.032573 17 8 0 -1.344994 1.348479 -0.310418 18 1 0 -0.643200 1.672082 1.621726 19 1 0 -0.913384 -2.132621 0.843142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419058 1.397487 0.000000 4 C 2.796411 2.431615 1.411852 0.000000 5 C 2.425456 2.809317 2.436080 1.400570 0.000000 6 C 1.398925 2.425881 2.798302 2.418352 1.397027 7 H 4.088624 2.704481 2.197235 3.443731 4.617472 8 H 1.088842 2.157925 3.405079 3.885150 3.410209 9 H 2.159828 1.089324 2.161363 3.421571 3.898627 10 C 3.813605 2.543900 1.504026 2.491481 3.786646 11 C 4.270912 3.763092 2.474534 1.480254 2.520577 12 H 3.411314 3.897399 3.424226 2.163336 1.088115 13 H 2.159417 3.411533 3.887751 3.405636 2.156563 14 H 4.852484 4.185496 2.846830 2.166905 3.279945 15 S 4.944394 4.220121 2.997298 2.635919 3.710473 16 O 6.346426 5.564730 4.259893 3.846557 4.930525 17 O 4.579521 3.476853 2.389699 2.894378 4.172016 18 H 4.511803 3.296315 2.185151 2.863701 4.207783 19 H 4.851661 4.602397 3.432847 2.179639 2.683787 6 7 8 9 10 6 C 0.000000 7 H 4.866598 0.000000 8 H 2.159050 4.780807 0.000000 9 H 3.411960 2.482368 2.484427 0.000000 10 C 4.295766 1.108496 4.694144 2.774997 0.000000 11 C 3.787531 3.887017 5.358592 4.633313 2.789905 12 H 2.159096 5.568554 4.307879 4.986699 4.652521 13 H 1.089565 5.936203 2.484712 4.309006 5.384035 14 H 4.491542 3.907716 5.928279 4.942221 2.820327 15 S 4.734996 3.584220 5.953076 4.865081 2.718573 16 O 6.078246 4.495143 7.374090 6.152828 3.676636 17 O 4.858687 1.994908 5.484445 3.783860 1.433356 18 H 4.874005 1.803078 5.418993 3.535496 1.106342 19 H 4.070621 4.982170 5.921798 5.557083 3.889767 11 12 13 14 15 11 C 0.000000 12 H 2.754860 0.000000 13 H 4.669455 2.484360 0.000000 14 H 1.106153 3.519652 5.400230 0.000000 15 S 1.847107 4.061558 5.643551 2.472282 0.000000 16 O 2.646999 5.102559 6.962175 2.844191 1.457559 17 O 2.712897 4.873617 5.896538 2.983880 1.703902 18 H 2.828408 4.960143 5.950802 2.420617 3.097771 19 H 1.102744 2.459487 4.764258 1.749050 2.446840 16 17 18 19 16 O 0.000000 17 O 2.599034 0.000000 18 H 3.711137 2.080965 0.000000 19 H 2.957437 3.692566 3.892937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499791 0.7282889 0.5993102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9091469235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746572407875E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811111 0.000263472 0.001176412 2 6 0.000117857 -0.000068759 -0.000198993 3 6 -0.000097149 -0.000293565 -0.001069335 4 6 0.000150543 -0.000374187 -0.001165408 5 6 0.000705636 -0.000060559 -0.000249075 6 6 0.001112485 0.000176647 0.001193334 7 1 -0.000005563 -0.000027432 -0.000076775 8 1 0.000068435 0.000038089 0.000201139 9 1 -0.000014178 -0.000004702 -0.000027309 10 6 -0.000022440 -0.000252147 -0.000709302 11 6 0.000191914 -0.000736938 -0.001198644 12 1 0.000073828 -0.000007329 -0.000034511 13 1 0.000115231 0.000050308 0.000205676 14 1 0.000059458 -0.000138653 -0.000083477 15 16 -0.001921176 -0.000083553 0.000186909 16 8 -0.000524601 0.001637695 0.001843670 17 8 -0.000914573 -0.000056095 0.000224686 18 1 0.000059736 -0.000010127 -0.000050589 19 1 0.000033448 -0.000052167 -0.000168405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921176 RMS 0.000620360 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008707118 at pt 36 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.99259 # 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 3.108274 0.261612 -0.452015 2 6 0 2.123585 1.193368 -0.108250 3 6 0 0.874127 0.752315 0.335956 4 6 0 0.620419 -0.630706 0.462721 5 6 0 1.619681 -1.558549 0.142768 6 6 0 2.855879 -1.108671 -0.327664 7 1 0 -0.056125 2.742042 0.288548 8 1 0 4.072696 0.604666 -0.823172 9 1 0 2.324833 2.259335 -0.207712 10 6 0 -0.275391 1.692976 0.572082 11 6 0 -0.754520 -1.047858 0.819338 12 1 0 1.430358 -2.625037 0.246570 13 1 0 3.625507 -1.829570 -0.601736 14 1 0 -1.056137 -0.717073 1.831101 15 16 0 -1.821253 -0.280792 -0.477937 16 8 0 -3.194453 -0.450231 -0.019036 17 8 0 -1.350631 1.347924 -0.309719 18 1 0 -0.637365 1.670766 1.617463 19 1 0 -0.909773 -2.139722 0.823914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398555 0.000000 3 C 2.419318 1.397495 0.000000 4 C 2.796855 2.431618 1.411803 0.000000 5 C 2.425420 2.808910 2.435829 1.400638 0.000000 6 C 1.398872 2.425651 2.798392 2.418768 1.397097 7 H 4.088323 2.703142 2.196959 3.444341 4.617863 8 H 1.088831 2.157943 3.405322 3.885599 3.410252 9 H 2.159713 1.089348 2.161303 3.421527 3.898245 10 C 3.814022 2.543137 1.503991 2.492776 3.787878 11 C 4.272263 3.763909 2.475233 1.480422 2.520988 12 H 3.411183 3.897009 3.424017 2.163348 1.088124 13 H 2.159395 3.411372 3.887864 3.406009 2.156636 14 H 4.848996 4.185869 2.849646 2.165817 3.273920 15 S 4.959346 4.227478 2.999135 2.639894 3.722629 16 O 6.357559 5.566948 4.257403 3.849404 4.942715 17 O 4.591531 3.483483 2.391902 2.897703 4.180321 18 H 4.505360 3.290720 2.184130 2.865698 4.206834 19 H 4.851711 4.602139 3.432825 2.179238 2.683255 6 7 8 9 10 6 C 0.000000 7 H 4.866978 0.000000 8 H 2.159096 4.780320 0.000000 9 H 3.411724 2.479565 2.484300 0.000000 10 C 4.296931 1.108607 4.694360 2.773086 0.000000 11 C 3.788706 3.890095 5.360102 4.634089 2.793362 12 H 2.158986 5.569284 4.307816 4.986336 4.654113 13 H 1.089559 5.936890 2.484857 4.308846 5.385461 14 H 4.485252 3.917266 5.924279 4.944363 2.828962 15 S 4.752213 3.583393 5.970081 4.869836 2.718086 16 O 6.093874 4.487128 7.387211 6.151412 3.669288 17 O 4.871335 1.994301 5.498049 3.788155 1.432751 18 H 4.869450 1.803189 5.410910 3.528781 1.106499 19 H 4.070544 4.984672 5.921955 5.556855 3.892998 11 12 13 14 15 11 C 0.000000 12 H 2.754858 0.000000 13 H 4.670671 2.484164 0.000000 14 H 1.106371 3.511939 5.392044 0.000000 15 S 1.846411 4.073495 5.664030 2.471316 0.000000 16 O 2.648264 5.117538 6.982404 2.840177 1.457730 17 O 2.714754 4.881370 5.911319 2.988988 1.703672 18 H 2.835779 4.960720 5.945526 2.433677 3.098527 19 H 1.102856 2.458672 4.764183 1.749222 2.445656 16 17 18 19 16 O 0.000000 17 O 2.591821 0.000000 18 H 3.703437 2.080145 0.000000 19 H 2.963901 3.693664 3.901761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601772 0.7258189 0.5970668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8241005585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749866490975E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737778 0.000244383 0.001064751 2 6 0.000159228 -0.000053924 -0.000109802 3 6 -0.000032701 -0.000251455 -0.000906053 4 6 0.000147282 -0.000320619 -0.001056516 5 6 0.000645448 -0.000034618 -0.000208664 6 6 0.000987805 0.000166221 0.001080287 7 1 -0.000002680 -0.000023559 -0.000064393 8 1 0.000060261 0.000034259 0.000178071 9 1 -0.000006596 -0.000003351 -0.000015206 10 6 0.000008438 -0.000238097 -0.000632072 11 6 0.000155014 -0.000646159 -0.001178776 12 1 0.000067083 -0.000004688 -0.000029474 13 1 0.000098568 0.000046823 0.000184558 14 1 0.000051667 -0.000131608 -0.000087650 15 16 -0.002027272 0.000094572 0.000160214 16 8 -0.000492903 0.001261661 0.001835117 17 8 -0.000631236 -0.000085811 -0.000000625 18 1 0.000045851 -0.000013961 -0.000045897 19 1 0.000028965 -0.000040067 -0.000167872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027272 RMS 0.000573254 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009193219 at pt 36 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.26165 # 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 3.115942 0.263870 -0.441292 2 6 0 2.125207 1.193286 -0.108900 3 6 0 0.873707 0.749800 0.327199 4 6 0 0.621634 -0.633612 0.452120 5 6 0 1.625876 -1.559159 0.140799 6 6 0 2.866003 -1.106830 -0.316914 7 1 0 -0.056123 2.739473 0.281056 8 1 0 4.083142 0.609021 -0.803118 9 1 0 2.324255 2.259635 -0.208880 10 6 0 -0.275160 1.690567 0.565709 11 6 0 -0.752865 -1.054285 0.806920 12 1 0 1.438090 -2.626071 0.243115 13 1 0 3.640559 -1.826147 -0.581045 14 1 0 -1.050815 -0.732414 1.822879 15 16 0 -1.829126 -0.280134 -0.477497 16 8 0 -3.198658 -0.441391 -0.004307 17 8 0 -1.354824 1.347137 -0.310538 18 1 0 -0.632550 1.668944 1.612811 19 1 0 -0.906360 -2.146528 0.803182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398518 0.000000 3 C 2.419571 1.397539 0.000000 4 C 2.797362 2.431673 1.411727 0.000000 5 C 2.425399 2.808493 2.435528 1.400736 0.000000 6 C 1.398841 2.425403 2.798428 2.419202 1.397146 7 H 4.088080 2.702030 2.196705 3.444753 4.618120 8 H 1.088817 2.157964 3.405570 3.886103 3.410299 9 H 2.159598 1.089365 2.161266 3.421508 3.897845 10 C 3.814327 2.542469 1.503936 2.493782 3.788826 11 C 4.273550 3.764784 2.476003 1.480573 2.521314 12 H 3.411065 3.896605 3.423756 2.163372 1.088133 13 H 2.159381 3.411185 3.887915 3.406388 2.156684 14 H 4.845711 4.186551 2.852683 2.164677 3.267656 15 S 4.975033 4.235987 3.002267 2.644874 3.735671 16 O 6.368872 5.570158 4.255936 3.852260 4.954452 17 O 4.601991 3.489262 2.393715 2.900242 4.187462 18 H 4.499418 3.285691 2.183216 2.867393 4.205705 19 H 4.851562 4.601810 3.432770 2.178744 2.682531 6 7 8 9 10 6 C 0.000000 7 H 4.867282 0.000000 8 H 2.159158 4.779935 0.000000 9 H 3.411487 2.477192 2.484216 0.000000 10 C 4.297831 1.108697 4.694488 2.771422 0.000000 11 C 3.789718 3.892889 5.361508 4.634930 2.796533 12 H 2.158857 5.569845 4.307752 4.985951 4.655390 13 H 1.089550 5.937471 2.485003 4.308687 5.386573 14 H 4.478879 3.926911 5.920542 4.946867 2.837773 15 S 4.770058 3.582871 5.987615 4.875772 2.717858 16 O 6.109063 4.480497 7.400411 6.151419 3.662923 17 O 4.882354 1.993792 5.509894 3.791914 1.432281 18 H 4.865042 1.803295 5.403508 3.522807 1.106625 19 H 4.070173 4.986835 5.921856 5.556565 3.895908 11 12 13 14 15 11 C 0.000000 12 H 2.754754 0.000000 13 H 4.671658 2.483946 0.000000 14 H 1.106593 3.503746 5.383687 0.000000 15 S 1.845908 4.086245 5.684921 2.470234 0.000000 16 O 2.648705 5.131616 7.001790 2.834879 1.457920 17 O 2.716228 4.888075 5.924252 2.994732 1.703187 18 H 2.842519 4.960924 5.940381 2.446547 3.098400 19 H 1.102982 2.457658 4.763738 1.749391 2.444394 16 17 18 19 16 O 0.000000 17 O 2.586954 0.000000 18 H 3.695064 2.079546 0.000000 19 H 2.968865 3.694210 3.910025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701907 0.7232928 0.5948102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7366521103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752883893355E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666818 0.000225297 0.000978607 2 6 0.000179524 -0.000040576 -0.000028561 3 6 0.000005798 -0.000214559 -0.000770374 4 6 0.000138223 -0.000274674 -0.000959555 5 6 0.000579459 -0.000017194 -0.000189532 6 6 0.000869416 0.000154406 0.000970833 7 1 -0.000001183 -0.000020173 -0.000055196 8 1 0.000053133 0.000030706 0.000160508 9 1 -0.000001275 -0.000002019 -0.000004165 10 6 0.000018892 -0.000220158 -0.000575009 11 6 0.000126186 -0.000575490 -0.001143199 12 1 0.000059704 -0.000002894 -0.000027523 13 1 0.000084374 0.000042626 0.000164034 14 1 0.000044876 -0.000125047 -0.000089882 15 16 -0.002030828 0.000195367 0.000135711 16 8 -0.000425460 0.000997398 0.001825717 17 8 -0.000426687 -0.000107110 -0.000185466 18 1 0.000033331 -0.000015800 -0.000042408 19 1 0.000025699 -0.000030104 -0.000164540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030828 RMS 0.000535066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009673368 at pt 36 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.53079 # 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 3.123417 0.266140 -0.430561 2 6 0 2.127158 1.193300 -0.108750 3 6 0 0.873580 0.747477 0.319150 4 6 0 0.622843 -0.636292 0.441696 5 6 0 1.631836 -1.559641 0.138789 6 6 0 2.875652 -1.104971 -0.306509 7 1 0 -0.056053 2.737012 0.274058 8 1 0 4.093209 0.613286 -0.783383 9 1 0 2.324284 2.260018 -0.208745 10 6 0 -0.274904 1.688172 0.559376 11 6 0 -0.751348 -1.060503 0.793977 12 1 0 1.445443 -2.626959 0.239486 13 1 0 3.654744 -1.822764 -0.561234 14 1 0 -1.045933 -0.748067 1.814101 15 16 0 -1.837504 -0.279119 -0.477131 16 8 0 -3.202590 -0.433709 0.011515 17 8 0 -1.357812 1.346134 -0.312819 18 1 0 -0.628857 1.666787 1.607754 19 1 0 -0.903107 -2.153060 0.781378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398470 0.000000 3 C 2.419818 1.397610 0.000000 4 C 2.797872 2.431741 1.411632 0.000000 5 C 2.425376 2.808078 2.435216 1.400854 0.000000 6 C 1.398829 2.425160 2.798447 2.419632 1.397173 7 H 4.087875 2.701111 2.196474 3.445023 4.618278 8 H 1.088802 2.157986 3.405818 3.886606 3.410333 9 H 2.159483 1.089378 2.161248 3.421489 3.897442 10 C 3.814543 2.541888 1.503872 2.494581 3.789570 11 C 4.274726 3.765679 2.476821 1.480695 2.521503 12 H 3.410951 3.896201 3.423477 2.163403 1.088141 13 H 2.159375 3.410997 3.887941 3.406759 2.156715 14 H 4.842582 4.187453 2.855881 2.163516 3.261253 15 S 4.991013 4.245264 3.006316 2.650494 3.749055 16 O 6.379937 5.573853 4.254998 3.854871 4.965441 17 O 4.611037 3.494283 2.395179 2.902119 4.193503 18 H 4.494007 3.281188 2.182418 2.868906 4.204573 19 H 4.851208 4.601408 3.432694 2.178185 2.681604 6 7 8 9 10 6 C 0.000000 7 H 4.867523 0.000000 8 H 2.159227 4.779620 0.000000 9 H 3.411263 2.475201 2.484156 0.000000 10 C 4.298536 1.108768 4.694550 2.769981 0.000000 11 C 3.790538 3.895494 5.362776 4.635819 2.799509 12 H 2.158716 5.570267 4.307681 4.985561 4.656424 13 H 1.089539 5.937952 2.485144 4.308536 5.387446 14 H 4.472493 3.936670 5.917008 4.949630 2.846766 15 S 4.788004 3.582583 6.005292 4.882594 2.717775 16 O 6.123460 4.474718 7.413282 6.152318 3.657032 17 O 4.891847 1.993375 5.520156 3.795239 1.431923 18 H 4.860929 1.803395 5.396787 3.517475 1.106723 19 H 4.069521 4.988755 5.921513 5.556226 3.898588 11 12 13 14 15 11 C 0.000000 12 H 2.754476 0.000000 13 H 4.672396 2.483726 0.000000 14 H 1.106819 3.495226 5.375272 0.000000 15 S 1.845538 4.099223 5.705672 2.469057 0.000000 16 O 2.648340 5.144563 7.020011 2.828305 1.458127 17 O 2.717479 4.893745 5.935430 3.001122 1.702513 18 H 2.848745 4.960961 5.935546 2.459278 3.097438 19 H 1.103118 2.456403 4.762951 1.749549 2.443071 16 17 18 19 16 O 0.000000 17 O 2.583843 0.000000 18 H 3.685670 2.079133 0.000000 19 H 2.972622 3.694371 3.917823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799117 0.7208010 0.5926047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6510243947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755675006619E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600414 0.000208842 0.000910269 2 6 0.000185559 -0.000028422 0.000043191 3 6 0.000027511 -0.000183473 -0.000656796 4 6 0.000126127 -0.000236210 -0.000873260 5 6 0.000514812 -0.000005490 -0.000185179 6 6 0.000761287 0.000143787 0.000867154 7 1 -0.000000644 -0.000017424 -0.000048421 8 1 0.000046675 0.000027625 0.000146970 9 1 0.000002207 -0.000000824 0.000005619 10 6 0.000017232 -0.000201883 -0.000532109 11 6 0.000103684 -0.000519466 -0.001095254 12 1 0.000052585 -0.000001654 -0.000027709 13 1 0.000072457 0.000038340 0.000144693 14 1 0.000039207 -0.000118618 -0.000090319 15 16 -0.001974930 0.000239757 0.000119761 16 8 -0.000343050 0.000820260 0.001805057 17 8 -0.000276811 -0.000126714 -0.000334705 18 1 0.000022402 -0.000016339 -0.000040030 19 1 0.000023277 -0.000022093 -0.000158931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974930 RMS 0.000501966 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010207534 at pt 71 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 7.79998 # 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 3.130632 0.268427 -0.419782 2 6 0 2.129321 1.193414 -0.107788 3 6 0 0.873635 0.745338 0.311787 4 6 0 0.624012 -0.638771 0.431488 5 6 0 1.637480 -1.560017 0.136613 6 6 0 2.884756 -1.103100 -0.296561 7 1 0 -0.056000 2.734657 0.267402 8 1 0 4.102872 0.617488 -0.763825 9 1 0 2.324787 2.260495 -0.207283 10 6 0 -0.274725 1.685818 0.553035 11 6 0 -0.749950 -1.066552 0.780724 12 1 0 1.452320 -2.627731 0.235463 13 1 0 3.668001 -1.819417 -0.542502 14 1 0 -1.041451 -0.763922 1.804931 15 16 0 -1.846143 -0.277921 -0.476812 16 8 0 -3.206102 -0.426786 0.028286 17 8 0 -1.359787 1.344896 -0.316475 18 1 0 -0.626317 1.664427 1.602286 19 1 0 -0.899972 -2.159347 0.758882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398415 0.000000 3 C 2.420056 1.397699 0.000000 4 C 2.798359 2.431805 1.411523 0.000000 5 C 2.425343 2.807672 2.434914 1.400986 0.000000 6 C 1.398830 2.424932 2.798467 2.420046 1.397180 7 H 4.087681 2.700338 2.196266 3.445193 4.618355 8 H 1.088788 2.158003 3.406062 3.887084 3.410348 9 H 2.159369 1.089388 2.161244 3.421462 3.897046 10 C 3.814685 2.541375 1.503806 2.495238 3.790168 11 C 4.275780 3.766577 2.477675 1.480788 2.521549 12 H 3.410837 3.895805 3.423199 2.163442 1.088149 13 H 2.159379 3.410815 3.887963 3.407117 2.156734 14 H 4.839563 4.188491 2.859178 2.162354 3.254800 15 S 5.006999 4.255035 3.011004 2.656481 3.762405 16 O 6.390484 5.577662 4.254234 3.857109 4.975564 17 O 4.618801 3.498625 2.396322 2.903419 4.198502 18 H 4.489125 3.277155 2.181736 2.870333 4.203572 19 H 4.850681 4.600950 3.432604 2.177582 2.680499 6 7 8 9 10 6 C 0.000000 7 H 4.867697 0.000000 8 H 2.159297 4.779336 0.000000 9 H 3.411056 2.473520 2.484109 0.000000 10 C 4.299092 1.108824 4.694550 2.768718 0.000000 11 C 3.791169 3.897981 5.363907 4.636744 2.802359 12 H 2.158569 5.570570 4.307603 4.985175 4.657278 13 H 1.089527 5.938326 2.485277 4.308396 5.388131 14 H 4.466141 3.946538 5.913616 4.952540 2.855930 15 S 4.805707 3.582470 6.022866 4.890077 2.717758 16 O 6.136895 4.469345 7.425568 6.153674 3.651223 17 O 4.899921 1.993040 5.529004 3.798201 1.431655 18 H 4.857207 1.803488 5.390713 3.512670 1.106798 19 H 4.068634 4.990503 5.920971 5.555857 3.901102 11 12 13 14 15 11 C 0.000000 12 H 2.754012 0.000000 13 H 4.672902 2.483514 0.000000 14 H 1.107049 3.486532 5.366884 0.000000 15 S 1.845258 4.112032 5.725933 2.467808 0.000000 16 O 2.647291 5.156353 7.036939 2.820610 1.458346 17 O 2.718607 4.898402 5.944965 3.008124 1.701700 18 H 2.854557 4.961004 5.931142 2.471898 3.095698 19 H 1.103261 2.454919 4.761882 1.749699 2.441710 16 17 18 19 16 O 0.000000 17 O 2.581975 0.000000 18 H 3.675044 2.078876 0.000000 19 H 2.975530 3.694258 3.925235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892957 0.7183973 0.5904899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5699424579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758273804072E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539588 0.000195405 0.000853837 2 6 0.000182486 -0.000017331 0.000105259 3 6 0.000038966 -0.000157663 -0.000560811 4 6 0.000112957 -0.000204342 -0.000796379 5 6 0.000455127 0.000002600 -0.000189861 6 6 0.000664943 0.000135315 0.000770605 7 1 -0.000000719 -0.000015274 -0.000043387 8 1 0.000040749 0.000025022 0.000136207 9 1 0.000004300 0.000000170 0.000014120 10 6 0.000009150 -0.000185055 -0.000498664 11 6 0.000085978 -0.000474037 -0.001039104 12 1 0.000046162 -0.000000729 -0.000029177 13 1 0.000062489 0.000034317 0.000126859 14 1 0.000034601 -0.000112252 -0.000089323 15 16 -0.001887862 0.000246219 0.000113570 16 8 -0.000258888 0.000706523 0.001770235 17 8 -0.000164507 -0.000147041 -0.000453720 18 1 0.000013061 -0.000016101 -0.000038510 19 1 0.000021420 -0.000015745 -0.000151757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887862 RMS 0.000472243 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010807940 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.06920 # 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 3.137553 0.270746 -0.408935 2 6 0 2.131609 1.193633 -0.106025 3 6 0 0.873796 0.743364 0.305079 4 6 0 0.625124 -0.641075 0.421519 5 6 0 1.642776 -1.560302 0.134184 6 6 0 2.893297 -1.101209 -0.287140 7 1 0 -0.056027 2.732393 0.260967 8 1 0 4.112122 0.621662 -0.744347 9 1 0 2.325645 2.261076 -0.204511 10 6 0 -0.274684 1.683508 0.546650 11 6 0 -0.748649 -1.072467 0.767333 12 1 0 1.458694 -2.628407 0.230888 13 1 0 3.680331 -1.816092 -0.524964 14 1 0 -1.037312 -0.779891 1.795507 15 16 0 -1.854883 -0.276674 -0.476506 16 8 0 -3.209123 -0.420282 0.045842 17 8 0 -1.360901 1.343391 -0.321410 18 1 0 -0.624912 1.661960 1.596412 19 1 0 -0.896919 -2.165417 0.736003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398355 0.000000 3 C 2.420284 1.397799 0.000000 4 C 2.798816 2.431862 1.411406 0.000000 5 C 2.425299 2.807280 2.434628 1.401127 0.000000 6 C 1.398841 2.424721 2.798491 2.420440 1.397170 7 H 4.087471 2.699670 2.196077 3.445290 4.618358 8 H 1.088774 2.158016 3.406297 3.887532 3.410346 9 H 2.159258 1.089396 2.161249 3.421427 3.896660 10 C 3.814761 2.540908 1.503741 2.495796 3.790658 11 C 4.276726 3.767473 2.478558 1.480857 2.521463 12 H 3.410722 3.895422 3.422929 2.163485 1.088156 13 H 2.159390 3.410644 3.887984 3.407460 2.156742 14 H 4.836620 4.189592 2.862519 2.161204 3.248369 15 S 5.022813 4.265112 3.016130 2.662643 3.775481 16 O 6.400362 5.581326 4.253411 3.858928 4.984814 17 O 4.625399 3.502349 2.397164 2.904194 4.202508 18 H 4.484756 3.273535 2.181167 2.871747 4.202796 19 H 4.850024 4.600458 3.432511 2.176955 2.679253 6 7 8 9 10 6 C 0.000000 7 H 4.867795 0.000000 8 H 2.159365 4.779048 0.000000 9 H 3.410867 2.472078 2.484069 0.000000 10 C 4.299530 1.108867 4.694492 2.767588 0.000000 11 C 3.791637 3.900396 5.364918 4.637701 2.805127 12 H 2.158418 5.570768 4.307518 4.984798 4.657995 13 H 1.089514 5.938583 2.485401 4.308266 5.388664 14 H 4.459859 3.956497 5.910319 4.955505 2.865236 15 S 4.822959 3.582489 6.040190 4.898058 2.717754 16 O 6.149314 4.464040 7.437114 6.155162 3.645225 17 O 4.906673 1.992783 5.536583 3.800847 1.431459 18 H 4.853933 1.803572 5.385245 3.508283 1.106854 19 H 4.067566 4.992124 5.920282 5.555477 3.903493 11 12 13 14 15 11 C 0.000000 12 H 2.753378 0.000000 13 H 4.673208 2.483311 0.000000 14 H 1.107280 3.477799 5.358586 0.000000 15 S 1.845040 4.124421 5.745498 2.466514 0.000000 16 O 2.645718 5.167066 7.052565 2.812011 1.458573 17 O 2.719666 4.902074 5.952964 3.015688 1.700789 18 H 2.860030 4.961181 5.927242 2.484421 3.093238 19 H 1.103407 2.453246 4.760596 1.749840 2.440333 16 17 18 19 16 O 0.000000 17 O 2.580957 0.000000 18 H 3.663078 2.078751 0.000000 19 H 2.977937 3.693933 3.932316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983318 0.7161097 0.5884883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4949653816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 0.000122 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760704967063E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484506 0.000184597 0.000805286 2 6 0.000174028 -0.000007377 0.000157921 3 6 0.000044129 -0.000136434 -0.000479011 4 6 0.000099876 -0.000177773 -0.000727714 5 6 0.000401991 0.000008359 -0.000199176 6 6 0.000580270 0.000128841 0.000681933 7 1 -0.000001159 -0.000013627 -0.000039577 8 1 0.000035310 0.000022813 0.000127314 9 1 0.000005392 0.000000934 0.000021397 10 6 -0.000001840 -0.000170316 -0.000471417 11 6 0.000071821 -0.000436325 -0.000978668 12 1 0.000040588 0.000000049 -0.000031243 13 1 0.000054162 0.000030703 0.000110672 14 1 0.000030888 -0.000106005 -0.000087286 15 16 -0.001786587 0.000229389 0.000115357 16 8 -0.000179808 0.000636542 0.001722601 17 8 -0.000078706 -0.000168181 -0.000547084 18 1 0.000005198 -0.000015439 -0.000037607 19 1 0.000019942 -0.000010751 -0.000143698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786587 RMS 0.000445171 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 15 Maximum DWI gradient std dev = 0.011458967 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.33844 # 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 3.144161 0.273111 -0.398011 2 6 0 2.133955 1.193957 -0.103492 3 6 0 0.874010 0.741534 0.298992 4 6 0 0.626166 -0.643229 0.411800 5 6 0 1.647719 -1.560508 0.131447 6 6 0 2.901280 -1.099289 -0.278285 7 1 0 -0.056176 2.730200 0.254660 8 1 0 4.120958 0.625841 -0.724891 9 1 0 2.326759 2.261767 -0.200469 10 6 0 -0.274820 1.681241 0.540202 11 6 0 -0.747432 -1.078275 0.753934 12 1 0 1.464578 -2.629003 0.225667 13 1 0 3.691769 -1.812773 -0.508676 14 1 0 -1.033456 -0.795904 1.785941 15 16 0 -1.863617 -0.275476 -0.476178 16 8 0 -3.211624 -0.413934 0.064025 17 8 0 -1.361273 1.341590 -0.327517 18 1 0 -0.624599 1.659451 1.590148 19 1 0 -0.893921 -2.171294 0.712975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.420500 1.397906 0.000000 4 C 2.799245 2.431914 1.411284 0.000000 5 C 2.425247 2.806901 2.434357 1.401273 0.000000 6 C 1.398859 2.424524 2.798518 2.420817 1.397147 7 H 4.087227 2.699072 2.195906 3.445331 4.618290 8 H 1.088761 2.158025 3.406522 3.887952 3.410329 9 H 2.159149 1.089402 2.161261 3.421387 3.896286 10 C 3.814774 2.540469 1.503676 2.496282 3.791064 11 C 4.277583 3.768370 2.479466 1.480909 2.521266 12 H 3.410607 3.895052 3.422670 2.163534 1.088164 13 H 2.159406 3.410481 3.888005 3.407790 2.156742 14 H 4.833728 4.190704 2.865861 2.160074 3.242016 15 S 5.038343 4.275361 3.021556 2.668851 3.788138 16 O 6.409486 5.584675 4.252378 3.860331 4.993234 17 O 4.630934 3.505510 2.397722 2.904481 4.205573 18 H 4.480878 3.270279 2.180707 2.873196 4.202305 19 H 4.849279 4.599952 3.432423 2.176316 2.677903 6 7 8 9 10 6 C 0.000000 7 H 4.867809 0.000000 8 H 2.159431 4.778733 0.000000 9 H 3.410693 2.470820 2.484033 0.000000 10 C 4.299870 1.108897 4.694378 2.766553 0.000000 11 C 3.791968 3.902767 5.365832 4.638687 2.807841 12 H 2.158265 5.570869 4.307426 4.984434 4.658609 13 H 1.089501 5.938718 2.485516 4.308146 5.389073 14 H 4.453675 3.966523 5.907082 4.958449 2.874655 15 S 4.839636 3.582604 6.057174 4.906411 2.717728 16 O 6.160721 4.458562 7.447837 6.156543 3.638863 17 O 4.912197 1.992598 5.543018 3.803215 1.431321 18 H 4.851136 1.803645 5.380341 3.504227 1.106891 19 H 4.066367 4.993647 5.919495 5.555104 3.905786 11 12 13 14 15 11 C 0.000000 12 H 2.752601 0.000000 13 H 4.673348 2.483117 0.000000 14 H 1.107511 3.469132 5.350424 0.000000 15 S 1.844866 4.136249 5.764257 2.465197 0.000000 16 O 2.643778 5.176825 7.066935 2.802732 1.458805 17 O 2.720677 4.904799 5.959535 3.023747 1.699809 18 H 2.865220 4.961583 5.923887 2.496851 3.090115 19 H 1.103552 2.451424 4.759151 1.749978 2.438959 16 17 18 19 16 O 0.000000 17 O 2.580498 0.000000 18 H 3.649750 2.078741 0.000000 19 H 2.980133 3.693426 3.939108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070225 0.7139510 0.5866112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4268663532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000370 -0.000201 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762987783251E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434926 0.000175518 0.000762044 2 6 0.000162401 0.000001344 0.000201721 3 6 0.000045494 -0.000118916 -0.000409020 4 6 0.000087548 -0.000155573 -0.000666261 5 6 0.000355511 0.000012601 -0.000209952 6 6 0.000506589 0.000124004 0.000601514 7 1 -0.000001794 -0.000012378 -0.000036622 8 1 0.000030350 0.000020899 0.000119676 9 1 0.000005771 0.000001450 0.000027499 10 6 -0.000013708 -0.000157684 -0.000448287 11 6 0.000060298 -0.000404354 -0.000917121 12 1 0.000035851 0.000000771 -0.000033439 13 1 0.000047194 0.000027536 0.000096165 14 1 0.000027885 -0.000099953 -0.000084571 15 16 -0.001680830 0.000200146 0.000122486 16 8 -0.000108444 0.000595213 0.001665051 17 8 -0.000012436 -0.000189233 -0.000618460 18 1 -0.000001317 -0.000014565 -0.000037131 19 1 0.000018710 -0.000006824 -0.000135291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680830 RMS 0.000420395 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012139356 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.60769 # 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 3.150451 0.275529 -0.387017 2 6 0 2.136309 1.194382 -0.100230 3 6 0 0.874240 0.739830 0.293490 4 6 0 0.627134 -0.645257 0.402336 5 6 0 1.652321 -1.560640 0.128377 6 6 0 2.908729 -1.097334 -0.270011 7 1 0 -0.056473 2.728060 0.248414 8 1 0 4.129380 0.630044 -0.705435 9 1 0 2.328044 2.262568 -0.195223 10 6 0 -0.275148 1.679012 0.533682 11 6 0 -0.746286 -1.083998 0.740623 12 1 0 1.470003 -2.629530 0.219762 13 1 0 3.702368 -1.809449 -0.493646 14 1 0 -1.029835 -0.811907 1.776316 15 16 0 -1.872275 -0.274390 -0.475804 16 8 0 -3.213600 -0.407553 0.082688 17 8 0 -1.361001 1.339472 -0.334685 18 1 0 -0.625313 1.656948 1.583517 19 1 0 -0.890960 -2.176995 0.689968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398221 0.000000 3 C 2.420703 1.398017 0.000000 4 C 2.799652 2.431965 1.411160 0.000000 5 C 2.425189 2.806538 2.434098 1.401424 0.000000 6 C 1.398883 2.424340 2.798544 2.421177 1.397114 7 H 4.086936 2.698520 2.195750 3.445327 4.618153 8 H 1.088748 2.158028 3.406735 3.888351 3.410302 9 H 2.159042 1.089406 2.161277 3.421347 3.895926 10 C 3.814732 2.540046 1.503612 2.496716 3.791405 11 C 4.278370 3.769271 2.480399 1.480951 2.520982 12 H 3.410492 3.894697 3.422419 2.163585 1.088171 13 H 2.159425 3.410326 3.888022 3.408107 2.156736 14 H 4.830872 4.191788 2.869175 2.158967 3.235779 15 S 5.053521 4.285684 3.027177 2.675017 3.800296 16 O 6.417817 5.587592 4.251043 3.861336 5.000888 17 O 4.635506 3.508162 2.398016 2.904313 4.207754 18 H 4.477467 3.267342 2.180352 2.874710 4.202132 19 H 4.848482 4.599452 3.432346 2.175676 2.676482 6 7 8 9 10 6 C 0.000000 7 H 4.867734 0.000000 8 H 2.159495 4.778375 0.000000 9 H 3.410532 2.469700 2.484002 0.000000 10 C 4.300127 1.108918 4.694211 2.765583 0.000000 11 C 3.792189 3.905112 5.366670 4.639700 2.810519 12 H 2.158109 5.570882 4.307331 4.984081 4.659145 13 H 1.089488 5.938731 2.485622 4.308033 5.389378 14 H 4.447607 3.976592 5.903881 4.961322 2.884158 15 S 4.855676 3.582783 6.073763 4.915034 2.717656 16 O 6.171151 4.452751 7.457688 6.157646 3.632031 17 O 4.916585 1.992480 5.548427 3.805340 1.431232 18 H 4.848823 1.803707 5.375959 3.500429 1.106913 19 H 4.065079 4.995088 5.918652 5.554752 3.907997 11 12 13 14 15 11 C 0.000000 12 H 2.751710 0.000000 13 H 4.673353 2.482929 0.000000 14 H 1.107742 3.460607 5.342430 0.000000 15 S 1.844725 4.147447 5.782159 2.463874 0.000000 16 O 2.641608 5.185760 7.080119 2.792975 1.459041 17 O 2.721648 4.906626 5.964787 3.032232 1.698784 18 H 2.870171 4.962264 5.921092 2.509194 3.086386 19 H 1.103694 2.449496 4.757594 1.750115 2.437603 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 3.635090 2.078828 0.000000 19 H 2.982343 3.692749 3.945645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153742 0.7119247 0.5848631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3659193532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765137993847E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390375 0.000167459 0.000722538 2 6 0.000149087 0.000008701 0.000237180 3 6 0.000044454 -0.000104451 -0.000349139 4 6 0.000076272 -0.000136895 -0.000611158 5 6 0.000315294 0.000015785 -0.000220128 6 6 0.000442817 0.000120259 0.000529454 7 1 -0.000002508 -0.000011426 -0.000034282 8 1 0.000025855 0.000019194 0.000112905 9 1 0.000005651 0.000001720 0.000032490 10 6 -0.000025288 -0.000146879 -0.000427991 11 6 0.000050725 -0.000376767 -0.000856800 12 1 0.000031867 0.000001482 -0.000035454 13 1 0.000041347 0.000024803 0.000083318 14 1 0.000025423 -0.000094169 -0.000081467 15 16 -0.001575905 0.000165969 0.000132520 16 8 -0.000045166 0.000571579 0.001600568 17 8 0.000038672 -0.000209044 -0.000670680 18 1 -0.000006612 -0.000013598 -0.000036939 19 1 0.000017640 -0.000003722 -0.000126932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600568 RMS 0.000397646 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012832980 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.87695 # 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 3.156423 0.278004 -0.375967 2 6 0 2.138630 1.194903 -0.096293 3 6 0 0.874460 0.738232 0.288530 4 6 0 0.628027 -0.647177 0.393126 5 6 0 1.656605 -1.560707 0.124975 6 6 0 2.915675 -1.095340 -0.262312 7 1 0 -0.056932 2.725958 0.242177 8 1 0 4.137395 0.634281 -0.685978 9 1 0 2.329430 2.263472 -0.188858 10 6 0 -0.275676 1.676815 0.527085 11 6 0 -0.745204 -1.089650 0.727464 12 1 0 1.475015 -2.629995 0.213178 13 1 0 3.712190 -1.806113 -0.479846 14 1 0 -1.026406 -0.827866 1.766692 15 16 0 -1.880810 -0.273452 -0.475366 16 8 0 -3.215055 -0.401014 0.101704 17 8 0 -1.360177 1.337031 -0.342793 18 1 0 -0.626971 1.654486 1.576546 19 1 0 -0.888026 -2.182536 0.667098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.420893 1.398129 0.000000 4 C 2.800045 2.432018 1.411038 0.000000 5 C 2.425130 2.806188 2.433849 1.401576 0.000000 6 C 1.398911 2.424164 2.798566 2.421525 1.397073 7 H 4.086592 2.697997 2.195608 3.445286 4.617948 8 H 1.088736 2.158028 3.406937 3.888736 3.410269 9 H 2.158937 1.089410 2.161295 3.421309 3.895578 10 C 3.814641 2.539629 1.503549 2.497110 3.791695 11 C 4.279104 3.770180 2.481356 1.480989 2.520630 12 H 3.410378 3.894354 3.422177 2.163640 1.088178 13 H 2.159447 3.410176 3.888034 3.408413 2.156725 14 H 4.828043 4.192822 2.872441 2.157888 3.229681 15 S 5.068304 4.296005 3.032912 2.681084 3.811920 16 O 6.425338 5.590000 4.249344 3.861969 5.007844 17 O 4.639215 3.510358 2.398068 2.903723 4.209117 18 H 4.474492 3.264683 2.180092 2.876309 4.202290 19 H 4.847661 4.598968 3.432282 2.175042 2.675017 6 7 8 9 10 6 C 0.000000 7 H 4.867568 0.000000 8 H 2.159556 4.777967 0.000000 9 H 3.410381 2.468686 2.483974 0.000000 10 C 4.300315 1.108929 4.693996 2.764656 0.000000 11 C 3.792324 3.907440 5.367451 4.640738 2.813171 12 H 2.157952 5.570811 4.307232 4.983741 4.659621 13 H 1.089475 5.938625 2.485722 4.307925 5.389599 14 H 4.441667 3.986689 5.900704 4.964090 2.893725 15 S 4.871053 3.582996 6.089920 4.923840 2.717518 16 O 6.180651 4.446508 7.466646 6.158347 3.624675 17 O 4.919940 1.992425 5.552921 3.807255 1.431183 18 H 4.846987 1.803757 5.372059 3.496830 1.106921 19 H 4.063734 4.996458 5.917781 5.554429 3.910136 11 12 13 14 15 11 C 0.000000 12 H 2.750732 0.000000 13 H 4.673252 2.482744 0.000000 14 H 1.107971 3.452272 5.334623 0.000000 15 S 1.844608 4.157998 5.799200 2.462560 0.000000 16 O 2.639310 5.193991 7.092195 2.782907 1.459278 17 O 2.722576 4.907617 5.968840 3.041070 1.697731 18 H 2.874926 4.963254 5.918852 2.521463 3.082110 19 H 1.103831 2.447494 4.755961 1.750254 2.436277 16 17 18 19 16 O 0.000000 17 O 2.580494 0.000000 18 H 3.619174 2.078998 0.000000 19 H 2.984721 3.691905 3.951960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233932 0.7100296 0.5832437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3120842952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767168556918E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350352 0.000159849 0.000685781 2 6 0.000134987 0.000014609 0.000264882 3 6 0.000041860 -0.000092440 -0.000298109 4 6 0.000066135 -0.000121133 -0.000561761 5 6 0.000280651 0.000018184 -0.000228429 6 6 0.000387816 0.000117169 0.000465640 7 1 -0.000003218 -0.000010698 -0.000032401 8 1 0.000021793 0.000017629 0.000106751 9 1 0.000005190 0.000001762 0.000036430 10 6 -0.000035872 -0.000137516 -0.000409723 11 6 0.000042669 -0.000352623 -0.000799172 12 1 0.000028535 0.000002198 -0.000037097 13 1 0.000036415 0.000022469 0.000072067 14 1 0.000023376 -0.000088720 -0.000078205 15 16 -0.001474377 0.000131687 0.000143486 16 8 0.000010384 0.000557983 0.001531692 17 8 0.000077436 -0.000226587 -0.000706043 18 1 -0.000010805 -0.000012589 -0.000036910 19 1 0.000016673 -0.000001233 -0.000118879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531692 RMS 0.000376636 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013534934 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.14622 # 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 3.162082 0.280531 -0.364875 2 6 0 2.140889 1.195507 -0.091744 3 6 0 0.874649 0.736725 0.284065 4 6 0 0.628844 -0.649005 0.384163 5 6 0 1.660596 -1.560713 0.121255 6 6 0 2.922154 -1.093308 -0.255163 7 1 0 -0.057556 2.723882 0.235903 8 1 0 4.145009 0.638554 -0.666527 9 1 0 2.330861 2.264468 -0.181474 10 6 0 -0.276399 1.674647 0.520413 11 6 0 -0.744179 -1.095245 0.714492 12 1 0 1.479661 -2.630403 0.205951 13 1 0 3.721304 -1.802761 -0.467211 14 1 0 -1.023139 -0.843760 1.757104 15 16 0 -1.889192 -0.272677 -0.474853 16 8 0 -3.215998 -0.394240 0.120963 17 8 0 -1.358885 1.334270 -0.351718 18 1 0 -0.629477 1.652097 1.569267 19 1 0 -0.885112 -2.187931 0.644429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398076 0.000000 3 C 2.421071 1.398240 0.000000 4 C 2.800428 2.432076 1.410917 0.000000 5 C 2.425070 2.805850 2.433606 1.401730 0.000000 6 C 1.398941 2.423995 2.798582 2.421862 1.397027 7 H 4.086192 2.697488 2.195477 3.445213 4.617678 8 H 1.088724 2.158025 3.407128 3.889110 3.410232 9 H 2.158836 1.089413 2.161314 3.421277 3.895242 10 C 3.814505 2.539211 1.503486 2.497476 3.791943 11 C 4.279798 3.771097 2.482334 1.481026 2.520225 12 H 3.410267 3.894024 3.421942 2.163697 1.088185 13 H 2.159469 3.410029 3.888039 3.408710 2.156710 14 H 4.825236 4.193796 2.875652 2.156836 3.223734 15 S 5.082668 4.306262 3.038696 2.687013 3.823007 16 O 6.432050 5.591849 4.247244 3.862251 5.014163 17 O 4.642163 3.512158 2.397906 2.902751 4.209738 18 H 4.471915 3.262263 2.179919 2.878005 4.202776 19 H 4.846832 4.598509 3.432235 2.174418 2.673527 6 7 8 9 10 6 C 0.000000 7 H 4.867315 0.000000 8 H 2.159616 4.777502 0.000000 9 H 3.410237 2.467752 2.483950 0.000000 10 C 4.300446 1.108933 4.693737 2.763755 0.000000 11 C 3.792391 3.909761 5.368187 4.641799 2.815810 12 H 2.157793 5.570664 4.307131 4.983412 4.660052 13 H 1.089463 5.938405 2.485814 4.307822 5.389749 14 H 4.435857 3.996808 5.897542 4.966738 2.903343 15 S 4.885770 3.583215 6.105626 4.932750 2.717301 16 O 6.189271 4.439781 7.474706 6.158558 3.616780 17 O 4.922372 1.992430 5.556615 3.808999 1.431168 18 H 4.845604 1.803794 5.368591 3.493378 1.106918 19 H 4.062357 4.997765 5.916903 5.554139 3.912214 11 12 13 14 15 11 C 0.000000 12 H 2.749688 0.000000 13 H 4.673065 2.482560 0.000000 14 H 1.108199 3.444151 5.327007 0.000000 15 S 1.844510 4.167918 5.815401 2.461264 0.000000 16 O 2.636963 5.201621 7.103242 2.772663 1.459516 17 O 2.723456 4.907847 5.971819 3.050192 1.696664 18 H 2.879529 4.964564 5.917143 2.533685 3.077347 19 H 1.103963 2.445444 4.754280 1.750398 2.434989 16 17 18 19 16 O 0.000000 17 O 2.580706 0.000000 18 H 3.602106 2.079238 0.000000 19 H 2.987369 3.690891 3.958092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310855 0.7082613 0.5817499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2651081202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769089948411E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314361 0.000152340 0.000651138 2 6 0.000120701 0.000019045 0.000285409 3 6 0.000038276 -0.000082427 -0.000254946 4 6 0.000057123 -0.000107796 -0.000517431 5 6 0.000250889 0.000019985 -0.000234199 6 6 0.000340460 0.000114364 0.000409773 7 1 -0.000003869 -0.000010130 -0.000030880 8 1 0.000018127 0.000016160 0.000101060 9 1 0.000004499 0.000001605 0.000039377 10 6 -0.000045063 -0.000129226 -0.000392953 11 6 0.000035785 -0.000331235 -0.000745098 12 1 0.000025750 0.000002911 -0.000038269 13 1 0.000032221 0.000020491 0.000062326 14 1 0.000021652 -0.000083636 -0.000074962 15 16 -0.001377770 0.000100111 0.000154339 16 8 0.000059255 0.000549302 0.001460058 17 8 0.000105826 -0.000241126 -0.000726523 18 1 -0.000014005 -0.000011559 -0.000036940 19 1 0.000015779 0.000000821 -0.000111281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460058 RMS 0.000357067 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014258772 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.41550 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167438 0.283104 -0.353756 2 6 0 2.143060 1.196181 -0.086652 3 6 0 0.874793 0.735291 0.280042 4 6 0 0.629587 -0.650758 0.375435 5 6 0 1.664325 -1.560666 0.117247 6 6 0 2.928208 -1.091240 -0.248524 7 1 0 -0.058340 2.721821 0.229555 8 1 0 4.152235 0.642856 -0.647091 9 1 0 2.332287 2.265541 -0.173181 10 6 0 -0.277306 1.672506 0.513663 11 6 0 -0.743205 -1.100796 0.701719 12 1 0 1.483991 -2.630757 0.198139 13 1 0 3.729782 -1.799393 -0.455653 14 1 0 -1.020006 -0.859590 1.747571 15 16 0 -1.897405 -0.272063 -0.474261 16 8 0 -3.216439 -0.387192 0.140378 17 8 0 -1.357207 1.331206 -0.361332 18 1 0 -0.632727 1.649808 1.561709 19 1 0 -0.882216 -2.193192 0.621986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398000 0.000000 3 C 2.421238 1.398351 0.000000 4 C 2.800804 2.432140 1.410800 0.000000 5 C 2.425010 2.805524 2.433368 1.401883 0.000000 6 C 1.398972 2.423830 2.798591 2.422190 1.396978 7 H 4.085736 2.696984 2.195355 3.445114 4.617346 8 H 1.088712 2.158019 3.407309 3.889479 3.410193 9 H 2.158736 1.089415 2.161334 3.421251 3.894917 10 C 3.814331 2.538787 1.503424 2.497823 3.792160 11 C 4.280459 3.772023 2.483333 1.481065 2.519780 12 H 3.410157 3.893705 3.421712 2.163756 1.088192 13 H 2.159492 3.409884 3.888037 3.409000 2.156691 14 H 4.822448 4.194705 2.878810 2.155812 3.217933 15 S 5.096603 4.316403 3.044473 2.692783 3.833575 16 O 6.437961 5.593106 4.244720 3.862205 5.019903 17 O 4.644457 3.513623 2.397560 2.901440 4.209705 18 H 4.469691 3.260041 2.179823 2.879806 4.203577 19 H 4.846010 4.598077 3.432204 2.173808 2.672026 6 7 8 9 10 6 C 0.000000 7 H 4.866976 0.000000 8 H 2.159673 4.776981 0.000000 9 H 3.410098 2.466878 2.483930 0.000000 10 C 4.300528 1.108930 4.693439 2.762865 0.000000 11 C 3.792403 3.912081 5.368887 4.642879 2.818445 12 H 2.157634 5.570446 4.307028 4.983093 4.660451 13 H 1.089452 5.938076 2.485900 4.307722 5.389844 14 H 4.430174 4.006954 5.894390 4.969265 2.913013 15 S 4.899852 3.583415 6.120874 4.941698 2.716996 16 O 6.197064 4.432550 7.481876 6.158219 3.608351 17 O 4.923997 1.992489 5.559625 3.810609 1.431184 18 H 4.844640 1.803821 5.365502 3.490026 1.106905 19 H 4.060963 4.999013 5.916032 5.553883 3.914240 11 12 13 14 15 11 C 0.000000 12 H 2.748595 0.000000 13 H 4.672811 2.482376 0.000000 14 H 1.108424 3.436243 5.319577 0.000000 15 S 1.844426 4.177248 5.830808 2.459991 0.000000 16 O 2.634620 5.208739 7.113336 2.762345 1.459755 17 O 2.724282 4.907399 5.973860 3.059537 1.695594 18 H 2.884026 4.966191 5.915929 2.545900 3.072161 19 H 1.104088 2.443368 4.752569 1.750549 2.433743 16 17 18 19 16 O 0.000000 17 O 2.580959 0.000000 18 H 3.584008 2.079534 0.000000 19 H 2.990347 3.689704 3.964085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384571 0.7066136 0.5803761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2246006105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770910354405E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281929 0.000144787 0.000618193 2 6 0.000106647 0.000022055 0.000299312 3 6 0.000034112 -0.000074099 -0.000218765 4 6 0.000049182 -0.000096437 -0.000477593 5 6 0.000225378 0.000021324 -0.000237170 6 6 0.000299659 0.000111517 0.000361374 7 1 -0.000004425 -0.000009665 -0.000029641 8 1 0.000014821 0.000014761 0.000095729 9 1 0.000003667 0.000001282 0.000041419 10 6 -0.000052649 -0.000121685 -0.000377302 11 6 0.000029815 -0.000312064 -0.000694924 12 1 0.000023419 0.000003604 -0.000038940 13 1 0.000028621 0.000018818 0.000053988 14 1 0.000020184 -0.000078919 -0.000071863 15 16 -0.001286339 0.000072653 0.000164324 16 8 0.000101998 0.000542162 0.001386903 17 8 0.000125359 -0.000252166 -0.000733915 18 1 -0.000016317 -0.000010516 -0.000036925 19 1 0.000014939 0.000002588 -0.000104202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386903 RMS 0.000338616 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015012545 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.68479 # 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 3.172503 0.285712 -0.342620 2 6 0 2.145126 1.196911 -0.081086 3 6 0 0.874877 0.733918 0.276403 4 6 0 0.630260 -0.652447 0.366920 5 6 0 1.667822 -1.560570 0.112982 6 6 0 2.933878 -1.089140 -0.242344 7 1 0 -0.059273 2.719768 0.223093 8 1 0 4.159090 0.647181 -0.627675 9 1 0 2.333670 2.266672 -0.164095 10 6 0 -0.278383 1.670394 0.506834 11 6 0 -0.742278 -1.106315 0.689142 12 1 0 1.488052 -2.631063 0.189812 13 1 0 3.737696 -1.796010 -0.445059 14 1 0 -1.016984 -0.875369 1.738094 15 16 0 -1.905440 -0.271600 -0.473588 16 8 0 -3.216388 -0.379856 0.159879 17 8 0 -1.355222 1.327862 -0.371511 18 1 0 -0.636611 1.647642 1.553902 19 1 0 -0.879337 -2.198331 0.599760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397923 0.000000 3 C 2.421397 1.398460 0.000000 4 C 2.801176 2.432212 1.410687 0.000000 5 C 2.424953 2.805207 2.433134 1.402037 0.000000 6 C 1.399005 2.423668 2.798593 2.422511 1.396926 7 H 4.085222 2.696477 2.195240 3.444993 4.616955 8 H 1.088701 2.158012 3.407481 3.889844 3.410154 9 H 2.158638 1.089416 2.161353 3.421233 3.894600 10 C 3.814123 2.538352 1.503361 2.498158 3.792355 11 C 4.281096 3.772957 2.484352 1.481109 2.519303 12 H 3.410048 3.893394 3.421487 2.163815 1.088198 13 H 2.159514 3.409741 3.888029 3.409283 2.156670 14 H 4.819676 4.195557 2.881924 2.154814 3.212268 15 S 5.110113 4.326392 3.050199 2.698383 3.843658 16 O 6.443091 5.593755 4.241760 3.861848 5.025116 17 O 4.646203 3.514815 2.397062 2.899834 4.209105 18 H 4.467774 3.257975 2.179792 2.881717 4.204674 19 H 4.845199 4.597673 3.432188 2.173213 2.670526 6 7 8 9 10 6 C 0.000000 7 H 4.866556 0.000000 8 H 2.159730 4.776401 0.000000 9 H 3.409963 2.466046 2.483912 0.000000 10 C 4.300572 1.108921 4.693105 2.761976 0.000000 11 C 3.792372 3.914411 5.369558 4.643976 2.821090 12 H 2.157475 5.570163 4.306925 4.982783 4.660829 13 H 1.089441 5.937647 2.485980 4.307623 5.389893 14 H 4.424606 4.017144 5.891244 4.971682 2.922745 15 S 4.913334 3.583571 6.135668 4.950622 2.716594 16 O 6.204083 4.424821 7.488172 6.157289 3.599413 17 O 4.924933 1.992597 5.562066 3.812126 1.431224 18 H 4.844055 1.803837 5.362737 3.486729 1.106885 19 H 4.059563 5.000209 5.915173 5.553660 3.916224 11 12 13 14 15 11 C 0.000000 12 H 2.747464 0.000000 13 H 4.672501 2.482191 0.000000 14 H 1.108647 3.428534 5.312318 0.000000 15 S 1.844353 4.186043 5.845479 2.458745 0.000000 16 O 2.632315 5.215418 7.122551 2.752031 1.459995 17 O 2.725051 4.906361 5.975098 3.069049 1.694532 18 H 2.888469 4.968123 5.915163 2.558162 3.066615 19 H 1.104207 2.441279 4.750843 1.750709 2.432541 16 17 18 19 16 O 0.000000 17 O 2.581205 0.000000 18 H 3.565010 2.079874 0.000000 19 H 2.993686 3.688343 3.969989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3455147 0.7050790 0.5791153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1900766533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772635893782E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252674 0.000137041 0.000586589 2 6 0.000093026 0.000023752 0.000307248 3 6 0.000029715 -0.000067089 -0.000188774 4 6 0.000042234 -0.000086777 -0.000441721 5 6 0.000203458 0.000022298 -0.000237315 6 6 0.000264474 0.000108492 0.000319830 7 1 -0.000004862 -0.000009266 -0.000028622 8 1 0.000011823 0.000013408 0.000090684 9 1 0.000002752 0.000000832 0.000042626 10 6 -0.000058526 -0.000114646 -0.000362439 11 6 0.000024591 -0.000294674 -0.000648620 12 1 0.000021464 0.000004262 -0.000039110 13 1 0.000025499 0.000017396 0.000046926 14 1 0.000018927 -0.000074556 -0.000068995 15 16 -0.001200154 0.000049844 0.000173167 16 8 0.000139323 0.000534455 0.001312892 17 8 0.000137285 -0.000259503 -0.000729930 18 1 -0.000017843 -0.000009463 -0.000036788 19 1 0.000014141 0.000004192 -0.000097648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312892 RMS 0.000320999 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015823163 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.95409 # 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 3.177295 0.288345 -0.331470 2 6 0 2.147073 1.197683 -0.075116 3 6 0 0.874895 0.732591 0.273087 4 6 0 0.630866 -0.654084 0.358595 5 6 0 1.671116 -1.560432 0.108500 6 6 0 2.939209 -1.087014 -0.236564 7 1 0 -0.060340 2.717718 0.216483 8 1 0 4.165591 0.651516 -0.608277 9 1 0 2.334977 2.267845 -0.154329 10 6 0 -0.279611 1.668310 0.499923 11 6 0 -0.741394 -1.111815 0.676740 12 1 0 1.491892 -2.631321 0.181042 13 1 0 3.745119 -1.792613 -0.435307 14 1 0 -1.014054 -0.891119 1.728662 15 16 0 -1.913297 -0.271270 -0.472834 16 8 0 -3.215859 -0.372236 0.179413 17 8 0 -1.353006 1.324265 -0.382139 18 1 0 -0.641019 1.645622 1.545871 19 1 0 -0.876473 -2.203360 0.577717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397845 0.000000 3 C 2.421547 1.398568 0.000000 4 C 2.801547 2.432289 1.410578 0.000000 5 C 2.424896 2.804897 2.432902 1.402189 0.000000 6 C 1.399037 2.423507 2.798589 2.422827 1.396872 7 H 4.084652 2.695961 2.195130 3.444853 4.616510 8 H 1.088689 2.158003 3.407647 3.890207 3.410115 9 H 2.158541 1.089417 2.161372 3.421222 3.894290 10 C 3.813885 2.537904 1.503299 2.498491 3.792535 11 C 4.281712 3.773898 2.485389 1.481159 2.518801 12 H 3.409942 3.893090 3.421267 2.163876 1.088204 13 H 2.159535 3.409598 3.888016 3.409561 2.156646 14 H 4.816916 4.196359 2.885006 2.153840 3.206718 15 S 5.123209 4.336197 3.055838 2.703809 3.853298 16 O 6.447463 5.593788 4.238358 3.861196 5.029847 17 O 4.647507 3.515798 2.396443 2.897982 4.208030 18 H 4.466110 3.256026 2.179817 2.883742 4.206042 19 H 4.844404 4.597294 3.432186 2.172635 2.669032 6 7 8 9 10 6 C 0.000000 7 H 4.866059 0.000000 8 H 2.159784 4.775763 0.000000 9 H 3.409830 2.465244 2.483896 0.000000 10 C 4.300584 1.108907 4.692739 2.761080 0.000000 11 C 3.792305 3.916758 5.370205 4.645088 2.823757 12 H 2.157315 5.569820 4.306821 4.982479 4.661194 13 H 1.089431 5.937123 2.486057 4.307525 5.389907 14 H 4.419137 4.027401 5.888100 4.974004 2.932555 15 S 4.926264 3.583665 6.150020 4.959474 2.716091 16 O 6.210379 4.416615 7.493619 6.155744 3.590000 17 O 4.925299 1.992748 5.564049 3.813588 1.431284 18 H 4.843801 1.803843 5.360234 3.483446 1.106860 19 H 4.058166 5.001357 5.914331 5.553466 3.918178 11 12 13 14 15 11 C 0.000000 12 H 2.746303 0.000000 13 H 4.672145 2.482006 0.000000 14 H 1.108868 3.420993 5.305203 0.000000 15 S 1.844287 4.194366 5.859485 2.457526 0.000000 16 O 2.630074 5.221722 7.130959 2.741780 1.460236 17 O 2.725763 4.904822 5.975670 3.078684 1.693483 18 H 2.892910 4.970344 5.914790 2.570530 3.060774 19 H 1.104320 2.439191 4.749110 1.750879 2.431385 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 3.545244 2.080245 0.000000 19 H 2.997397 3.686807 3.975855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522656 0.7036496 0.5779593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1609976994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774270911760E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226222 0.000129114 0.000556050 2 6 0.000080024 0.000024270 0.000309840 3 6 0.000025327 -0.000061157 -0.000164191 4 6 0.000036171 -0.000078489 -0.000409290 5 6 0.000184616 0.000022971 -0.000234777 6 6 0.000234012 0.000105133 0.000284456 7 1 -0.000005170 -0.000008904 -0.000027763 8 1 0.000009088 0.000012091 0.000085867 9 1 0.000001803 0.000000295 0.000043083 10 6 -0.000062688 -0.000107926 -0.000348071 11 6 0.000019975 -0.000278687 -0.000605932 12 1 0.000019815 0.000004869 -0.000038810 13 1 0.000022761 0.000016170 0.000040998 14 1 0.000017850 -0.000070514 -0.000066408 15 16 -0.001118964 0.000031674 0.000180784 16 8 0.000171740 0.000524889 0.001238429 17 8 0.000142729 -0.000263122 -0.000716220 18 1 -0.000018687 -0.000008406 -0.000036462 19 1 0.000013376 0.000005727 -0.000091583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238429 RMS 0.000303968 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016716898 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.22339 # 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 3.181831 0.290992 -0.320309 2 6 0 2.148892 1.198481 -0.068808 3 6 0 0.874838 0.731299 0.270035 4 6 0 0.631410 -0.655681 0.350433 5 6 0 1.674239 -1.560257 0.103835 6 6 0 2.944242 -1.084867 -0.231123 7 1 0 -0.061522 2.715665 0.209691 8 1 0 4.171761 0.655851 -0.588892 9 1 0 2.336184 2.269042 -0.143995 10 6 0 -0.280972 1.666256 0.492923 11 6 0 -0.740548 -1.117308 0.664485 12 1 0 1.495552 -2.631536 0.171903 13 1 0 3.752120 -1.789205 -0.426269 14 1 0 -1.011196 -0.906875 1.719256 15 16 0 -1.920980 -0.271054 -0.472001 16 8 0 -3.214862 -0.364346 0.198941 17 8 0 -1.350627 1.320448 -0.393109 18 1 0 -0.645844 1.643768 1.537642 19 1 0 -0.873624 -2.208288 0.555807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397766 0.000000 3 C 2.421692 1.398674 0.000000 4 C 2.801916 2.432372 1.410473 0.000000 5 C 2.424841 2.804592 2.432672 1.402341 0.000000 6 C 1.399068 2.423347 2.798581 2.423139 1.396818 7 H 4.084027 2.695429 2.195022 3.444697 4.616013 8 H 1.088678 2.157993 3.407807 3.890570 3.410076 9 H 2.158446 1.089418 2.161390 3.421216 3.893986 10 C 3.813620 2.537439 1.503237 2.498827 3.792707 11 C 4.282311 3.774847 2.486446 1.481215 2.518279 12 H 3.409836 3.892792 3.421049 2.163936 1.088210 13 H 2.159555 3.409455 3.887998 3.409835 2.156621 14 H 4.814165 4.197125 2.888075 2.152888 3.201258 15 S 5.135911 4.345797 3.061360 2.709064 3.862541 16 O 6.451105 5.593208 4.234517 3.860263 5.034139 17 O 4.648468 3.516630 2.395736 2.895930 4.206570 18 H 4.464648 3.254153 2.179886 2.885881 4.207656 19 H 4.843624 4.596937 3.432194 2.172071 2.667551 6 7 8 9 10 6 C 0.000000 7 H 4.865489 0.000000 8 H 2.159838 4.775066 0.000000 9 H 3.409697 2.464459 2.483881 0.000000 10 C 4.300573 1.108891 4.692342 2.760167 0.000000 11 C 3.792209 3.919132 5.370831 4.646212 2.826459 12 H 2.157155 5.569423 4.306717 4.982181 4.661556 13 H 1.089422 5.936511 2.486130 4.307426 5.389893 14 H 4.413746 4.037754 5.884955 4.976254 2.942468 15 S 4.938694 3.583682 6.163952 4.968211 2.715487 16 O 6.216001 4.407963 7.498245 6.153572 3.580150 17 O 4.925209 1.992935 5.565680 3.815031 1.431362 18 H 4.843831 1.803843 5.357933 3.480138 1.106831 19 H 4.056776 5.002461 5.913504 5.553294 3.920112 11 12 13 14 15 11 C 0.000000 12 H 2.745117 0.000000 13 H 4.671751 2.481820 0.000000 14 H 1.109087 3.413582 5.298204 0.000000 15 S 1.844224 4.202282 5.872898 2.456334 0.000000 16 O 2.627910 5.227703 7.138623 2.731636 1.460478 17 O 2.726418 4.902872 5.975706 3.088408 1.692455 18 H 2.897398 4.972831 5.914756 2.583069 3.054698 19 H 1.104426 2.437112 4.747379 1.751061 2.430271 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 3.524840 2.080638 0.000000 19 H 3.001478 3.685099 3.981736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587172 0.7023170 0.5768995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368027617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775818316521E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202247 0.000121005 0.000526320 2 6 0.000067730 0.000023780 0.000307732 3 6 0.000021153 -0.000056067 -0.000144258 4 6 0.000030901 -0.000071328 -0.000379794 5 6 0.000168355 0.000023393 -0.000229783 6 6 0.000207501 0.000101379 0.000254511 7 1 -0.000005346 -0.000008557 -0.000027008 8 1 0.000006576 0.000010798 0.000081230 9 1 0.000000852 -0.000000295 0.000042873 10 6 -0.000065199 -0.000101396 -0.000333927 11 6 0.000015850 -0.000263774 -0.000566482 12 1 0.000018417 0.000005416 -0.000038077 13 1 0.000020333 0.000015091 0.000036065 14 1 0.000016924 -0.000066749 -0.000064130 15 16 -0.001042375 0.000017822 0.000187190 16 8 0.000199647 0.000512728 0.001163766 17 8 0.000142746 -0.000263161 -0.000694368 18 1 -0.000018952 -0.000007351 -0.000035908 19 1 0.000012641 0.000007267 -0.000085951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163766 RMS 0.000287329 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017720684 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.49270 # 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 3.186128 0.293644 -0.309135 2 6 0 2.150578 1.199293 -0.062225 3 6 0 0.874702 0.730030 0.267190 4 6 0 0.631896 -0.657247 0.342405 5 6 0 1.677216 -1.560051 0.099024 6 6 0 2.949016 -1.082706 -0.225957 7 1 0 -0.062801 2.713607 0.202690 8 1 0 4.177620 0.660175 -0.569508 9 1 0 2.337270 2.270247 -0.133194 10 6 0 -0.282447 1.664234 0.485829 11 6 0 -0.739737 -1.122807 0.652341 12 1 0 1.499071 -2.631710 0.162466 13 1 0 3.758760 -1.785789 -0.417814 14 1 0 -1.008395 -0.922673 1.709851 15 16 0 -1.928498 -0.270932 -0.471088 16 8 0 -3.213408 -0.356210 0.218433 17 8 0 -1.348151 1.316441 -0.404323 18 1 0 -0.650987 1.642096 1.529236 19 1 0 -0.870787 -2.213125 0.533968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397687 0.000000 3 C 2.421833 1.398778 0.000000 4 C 2.802285 2.432460 1.410373 0.000000 5 C 2.424787 2.804291 2.432443 1.402492 0.000000 6 C 1.399099 2.423186 2.798569 2.423448 1.396763 7 H 4.083347 2.694879 2.194914 3.444529 4.615469 8 H 1.088667 2.157982 3.407963 3.890932 3.410038 9 H 2.158350 1.089419 2.161407 3.421216 3.893685 10 C 3.813332 2.536956 1.503174 2.499173 3.792876 11 C 4.282895 3.775801 2.487521 1.481278 2.517738 12 H 3.409731 3.892497 3.420834 2.163996 1.088216 13 H 2.159574 3.409311 3.887977 3.410106 2.156595 14 H 4.811419 4.197869 2.891151 2.151956 3.195860 15 S 5.148240 4.355179 3.066743 2.714153 3.871438 16 O 6.454045 5.592021 4.230241 3.859061 5.038025 17 O 4.649178 3.517365 2.394970 2.893722 4.204807 18 H 4.463338 3.252321 2.179989 2.888137 4.209487 19 H 4.842858 4.596595 3.432210 2.171522 2.666084 6 7 8 9 10 6 C 0.000000 7 H 4.864850 0.000000 8 H 2.159891 4.774311 0.000000 9 H 3.409565 2.463682 2.483866 0.000000 10 C 4.300543 1.108871 4.691916 2.759232 0.000000 11 C 3.792087 3.921543 5.371438 4.647349 2.829211 12 H 2.156995 5.568974 4.306613 4.981885 4.661921 13 H 1.089412 5.935816 2.486200 4.307327 5.389859 14 H 4.408409 4.048236 5.881806 4.978457 2.952510 15 S 4.950678 3.583611 6.177485 4.976800 2.714782 16 O 6.220993 4.398903 7.502079 6.150768 3.569906 17 O 4.924770 1.993153 5.567056 3.816488 1.431452 18 H 4.844096 1.803836 5.355777 3.476770 1.106801 19 H 4.055396 5.003526 5.912692 5.553140 3.922037 11 12 13 14 15 11 C 0.000000 12 H 2.743908 0.000000 13 H 4.671323 2.481633 0.000000 14 H 1.109304 3.406258 5.291285 0.000000 15 S 1.844163 4.209857 5.885791 2.455168 0.000000 16 O 2.625832 5.233402 7.145602 2.721634 1.460721 17 O 2.727019 4.900594 5.975328 3.098192 1.691453 18 H 2.901983 4.975563 5.915003 2.595843 3.048443 19 H 1.104527 2.435048 4.745652 1.751257 2.429199 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.503916 2.081042 0.000000 19 H 3.005922 3.683219 3.987680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648764 0.7010731 0.5759273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1169346849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777279923478E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180452 0.000112753 0.000497176 2 6 0.000056205 0.000022453 0.000301550 3 6 0.000017347 -0.000051622 -0.000128240 4 6 0.000026326 -0.000065072 -0.000352750 5 6 0.000154246 0.000023602 -0.000222598 6 6 0.000184258 0.000097192 0.000229246 7 1 -0.000005398 -0.000008211 -0.000026305 8 1 0.000004250 0.000009525 0.000076728 9 1 -0.000000074 -0.000000910 0.000042081 10 6 -0.000066176 -0.000094971 -0.000319771 11 6 0.000012122 -0.000249652 -0.000529824 12 1 0.000017220 0.000005894 -0.000036962 13 1 0.000018156 0.000014116 0.000031983 14 1 0.000016126 -0.000063212 -0.000062163 15 16 -0.000969944 0.000007814 0.000192431 16 8 0.000223354 0.000497602 0.001089074 17 8 0.000138336 -0.000259855 -0.000665868 18 1 -0.000018736 -0.000006314 -0.000035105 19 1 0.000011930 0.000008868 -0.000080683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089074 RMS 0.000270940 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018864600 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.76201 # 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 3.190205 0.296290 -0.297944 2 6 0 2.152126 1.200106 -0.055424 3 6 0 0.874485 0.728777 0.264497 4 6 0 0.632328 -0.658789 0.334481 5 6 0 1.680073 -1.559818 0.094100 6 6 0 2.953568 -1.080534 -0.221007 7 1 0 -0.064157 2.711541 0.195453 8 1 0 4.183191 0.664478 -0.550113 9 1 0 2.338221 2.271446 -0.122023 10 6 0 -0.284016 1.662247 0.478638 11 6 0 -0.738957 -1.128320 0.640272 12 1 0 1.502485 -2.631846 0.152796 13 1 0 3.765098 -1.782367 -0.409820 14 1 0 -1.005634 -0.938555 1.700416 15 16 0 -1.935861 -0.270881 -0.470099 16 8 0 -3.211508 -0.347854 0.237871 17 8 0 -1.345632 1.312278 -0.415697 18 1 0 -0.656357 1.640619 1.520672 19 1 0 -0.867963 -2.217875 0.512133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397607 0.000000 3 C 2.421971 1.398881 0.000000 4 C 2.802654 2.432550 1.410275 0.000000 5 C 2.424733 2.803992 2.432216 1.402642 0.000000 6 C 1.399129 2.423024 2.798554 2.423755 1.396708 7 H 4.082615 2.694306 2.194805 3.444350 4.614880 8 H 1.088656 2.157971 3.408117 3.891294 3.410000 9 H 2.158254 1.089420 2.161423 3.421219 3.893385 10 C 3.813021 2.536452 1.503113 2.499536 3.793049 11 C 4.283466 3.776761 2.488616 1.481348 2.517181 12 H 3.409626 3.892203 3.420621 2.164055 1.088222 13 H 2.159591 3.409167 3.887955 3.410375 2.156569 14 H 4.808674 4.198606 2.894254 2.151039 3.190493 15 S 5.160220 4.364333 3.071969 2.719085 3.880034 16 O 6.456311 5.590240 4.225539 3.857602 5.041537 17 O 4.649722 3.518053 2.394171 2.891401 4.202823 18 H 4.462132 3.250494 2.180117 2.890508 4.211510 19 H 4.842104 4.596265 3.432230 2.170987 2.664635 6 7 8 9 10 6 C 0.000000 7 H 4.864148 0.000000 8 H 2.159942 4.773499 0.000000 9 H 3.409431 2.462904 2.483852 0.000000 10 C 4.300500 1.108850 4.691461 2.758268 0.000000 11 C 3.791942 3.923997 5.372028 4.648498 2.832025 12 H 2.156835 5.568480 4.306509 4.981591 4.662295 13 H 1.089404 5.935044 2.486269 4.307227 5.389810 14 H 4.403102 4.058878 5.878648 4.980638 2.962710 15 S 4.962268 3.583445 6.190646 4.985215 2.713978 16 O 6.225396 4.389478 7.505152 6.147337 3.559310 17 O 4.924081 1.993395 5.568267 3.817987 1.431552 18 H 4.844552 1.803824 5.353712 3.473311 1.106771 19 H 4.054027 5.004551 5.911893 5.552996 3.923961 11 12 13 14 15 11 C 0.000000 12 H 2.742678 0.000000 13 H 4.670865 2.481445 0.000000 14 H 1.109520 3.398974 5.284411 0.000000 15 S 1.844100 4.217153 5.898233 2.454027 0.000000 16 O 2.623845 5.238854 7.151948 2.711798 1.460966 17 O 2.727571 4.898068 5.974648 3.108019 1.690479 18 H 2.906708 4.978518 5.915480 2.608915 3.042060 19 H 1.104623 2.433006 4.743934 1.751466 2.428163 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 3.482585 2.081450 0.000000 19 H 3.010715 3.681170 3.993733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707490 0.6999104 0.5750345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008580166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778656772894E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160570 0.000104398 0.000468426 2 6 0.000045480 0.000020464 0.000291900 3 6 0.000014022 -0.000047653 -0.000115440 4 6 0.000022364 -0.000059539 -0.000327712 5 6 0.000141897 0.000023636 -0.000213500 6 6 0.000163707 0.000092577 0.000207921 7 1 -0.000005336 -0.000007861 -0.000025605 8 1 0.000002084 0.000008270 0.000072325 9 1 -0.000000959 -0.000001525 0.000040789 10 6 -0.000065783 -0.000088599 -0.000305405 11 6 0.000008704 -0.000236081 -0.000495501 12 1 0.000016180 0.000006300 -0.000035517 13 1 0.000016178 0.000013210 0.000028618 14 1 0.000015437 -0.000059852 -0.000060499 15 16 -0.000901236 0.000001101 0.000196578 16 8 0.000243133 0.000479406 0.001014483 17 8 0.000130448 -0.000253513 -0.000632103 18 1 -0.000018129 -0.000005305 -0.000034053 19 1 0.000011238 0.000010569 -0.000075705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014483 RMS 0.000254711 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020183591 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.03133 # 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 3.194077 0.298923 -0.286730 2 6 0 2.153536 1.200909 -0.048456 3 6 0 0.874184 0.727530 0.261908 4 6 0 0.632712 -0.660314 0.326635 5 6 0 1.682832 -1.559562 0.089094 6 6 0 2.957928 -1.078359 -0.216214 7 1 0 -0.065569 2.709467 0.187961 8 1 0 4.188491 0.668750 -0.530693 9 1 0 2.339025 2.272625 -0.110568 10 6 0 -0.285662 1.660299 0.471343 11 6 0 -0.738204 -1.133859 0.628237 12 1 0 1.505822 -2.631946 0.142957 13 1 0 3.771182 -1.778944 -0.402170 14 1 0 -1.002901 -0.954560 1.690921 15 16 0 -1.943082 -0.270882 -0.469032 16 8 0 -3.209172 -0.339308 0.257242 17 8 0 -1.343122 1.307990 -0.427158 18 1 0 -0.661873 1.639349 1.511970 19 1 0 -0.865148 -2.222543 0.490231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397526 0.000000 3 C 2.422109 1.398984 0.000000 4 C 2.803023 2.432643 1.410181 0.000000 5 C 2.424679 2.803692 2.431989 1.402792 0.000000 6 C 1.399158 2.422860 2.798540 2.424061 1.396653 7 H 4.081832 2.693709 2.194693 3.444162 4.614249 8 H 1.088646 2.157959 3.408270 3.891656 3.409962 9 H 2.158158 1.089421 2.161439 3.421225 3.893085 10 C 3.812690 2.535925 1.503051 2.499919 3.793229 11 C 4.284024 3.777727 2.489731 1.481425 2.516608 12 H 3.409520 3.891909 3.420409 2.164115 1.088228 13 H 2.159608 3.409021 3.887932 3.410643 2.156542 14 H 4.805928 4.199354 2.897404 2.150136 3.185127 15 S 5.171877 4.373252 3.077026 2.723869 3.888375 16 O 6.457928 5.587876 4.220421 3.855896 5.044700 17 O 4.650173 3.518736 2.393364 2.889004 4.200687 18 H 4.460988 3.248644 2.180262 2.892995 4.213698 19 H 4.841360 4.595940 3.432250 2.170463 2.663204 6 7 8 9 10 6 C 0.000000 7 H 4.863385 0.000000 8 H 2.159993 4.772632 0.000000 9 H 3.409295 2.462118 2.483836 0.000000 10 C 4.300448 1.108829 4.690979 2.757272 0.000000 11 C 3.791777 3.926505 5.372601 4.649657 2.834912 12 H 2.156675 5.567944 4.306403 4.981297 4.662684 13 H 1.089396 5.934202 2.486337 4.307124 5.389750 14 H 4.397801 4.069714 5.875479 4.982826 2.973094 15 S 4.973513 3.583179 6.203458 4.993432 2.713080 16 O 6.229243 4.379734 7.507492 6.143286 3.548404 17 O 4.923229 1.993653 5.569388 3.819550 1.431659 18 H 4.845154 1.803810 5.351688 3.469735 1.106742 19 H 4.052670 5.005539 5.911102 5.552857 3.925891 11 12 13 14 15 11 C 0.000000 12 H 2.741426 0.000000 13 H 4.670379 2.481256 0.000000 14 H 1.109734 3.391682 5.277547 0.000000 15 S 1.844034 4.224227 5.910291 2.452908 0.000000 16 O 2.621951 5.244084 7.157703 2.702148 1.461212 17 O 2.728078 4.895366 5.973767 3.117875 1.689538 18 H 2.911614 4.981673 5.916134 2.622344 3.035597 19 H 1.104714 2.430990 4.742227 1.751689 2.427161 16 17 18 19 16 O 0.000000 17 O 2.581499 0.000000 18 H 3.460947 2.081854 0.000000 19 H 3.015842 3.678957 3.999935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763391 0.6988218 0.5742134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0880729709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779949404904E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142363 0.000096015 0.000439906 2 6 0.000035604 0.000017976 0.000279349 3 6 0.000011218 -0.000044037 -0.000105202 4 6 0.000018924 -0.000054548 -0.000304271 5 6 0.000131007 0.000023511 -0.000202782 6 6 0.000145319 0.000087535 0.000189855 7 1 -0.000005175 -0.000007503 -0.000024869 8 1 0.000000055 0.000007032 0.000067985 9 1 -0.000001783 -0.000002121 0.000039088 10 6 -0.000064190 -0.000082258 -0.000290667 11 6 0.000005544 -0.000222867 -0.000463057 12 1 0.000015262 0.000006634 -0.000033793 13 1 0.000014360 0.000012347 0.000025834 14 1 0.000014837 -0.000056621 -0.000059125 15 16 -0.000835808 -0.000002879 0.000199660 16 8 0.000259166 0.000458216 0.000940140 17 8 0.000119952 -0.000244491 -0.000594341 18 1 -0.000017219 -0.000004339 -0.000032765 19 1 0.000010564 0.000012398 -0.000070946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940140 RMS 0.000238587 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021713881 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.30065 # 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 3.197758 0.301532 -0.275490 2 6 0 2.154806 1.201695 -0.041368 3 6 0 0.873799 0.726285 0.259377 4 6 0 0.633051 -0.661827 0.318842 5 6 0 1.685512 -1.559289 0.084037 6 6 0 2.962124 -1.076185 -0.211525 7 1 0 -0.067020 2.707386 0.180200 8 1 0 4.193537 0.672982 -0.511237 9 1 0 2.339674 2.273774 -0.098909 10 6 0 -0.287369 1.658390 0.463941 11 6 0 -0.737476 -1.139430 0.616199 12 1 0 1.509108 -2.632014 0.133003 13 1 0 3.777056 -1.775525 -0.394755 14 1 0 -1.000183 -0.970729 1.681332 15 16 0 -1.950171 -0.270916 -0.467890 16 8 0 -3.206406 -0.330604 0.276538 17 8 0 -1.340664 1.303608 -0.438645 18 1 0 -0.667464 1.638295 1.503145 19 1 0 -0.862343 -2.227129 0.468192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.422247 1.399086 0.000000 4 C 2.803393 2.432736 1.410089 0.000000 5 C 2.424625 2.803390 2.431762 1.402941 0.000000 6 C 1.399185 2.422695 2.798525 2.424368 1.396597 7 H 4.081000 2.693086 2.194578 3.443969 4.613581 8 H 1.088635 2.157947 3.408422 3.892018 3.409923 9 H 2.158061 1.089422 2.161453 3.421232 3.892784 10 C 3.812340 2.535375 1.502990 2.500327 3.793421 11 C 4.284571 3.778698 2.490868 1.481510 2.516018 12 H 3.409413 3.891613 3.420198 2.164173 1.088234 13 H 2.159624 3.408873 3.887910 3.410911 2.156515 14 H 4.803177 4.200128 2.900624 2.149245 3.179735 15 S 5.183232 4.381933 3.081905 2.728515 3.896501 16 O 6.458920 5.584944 4.214900 3.853950 5.047532 17 O 4.650597 3.519450 2.392569 2.886568 4.198466 18 H 4.459868 3.246744 2.180416 2.895596 4.216030 19 H 4.840621 4.595614 3.432265 2.169949 2.661794 6 7 8 9 10 6 C 0.000000 7 H 4.862568 0.000000 8 H 2.160044 4.771711 0.000000 9 H 3.409156 2.461321 2.483819 0.000000 10 C 4.300390 1.108807 4.690471 2.756239 0.000000 11 C 3.791591 3.929071 5.373159 4.650827 2.837883 12 H 2.156515 5.567369 4.306297 4.981001 4.663091 13 H 1.089387 5.933295 2.486405 4.307019 5.389683 14 H 4.392483 4.080774 5.872297 4.985048 2.983691 15 S 4.984458 3.582814 6.215945 5.001436 2.712092 16 O 6.232564 4.369715 7.509123 6.138627 3.537230 17 O 4.922294 1.993923 5.570488 3.821195 1.431769 18 H 4.845865 1.803793 5.349663 3.466019 1.106716 19 H 4.051325 5.006487 5.910317 5.552715 3.927833 11 12 13 14 15 11 C 0.000000 12 H 2.740150 0.000000 13 H 4.669866 2.481066 0.000000 14 H 1.109948 3.384336 5.270659 0.000000 15 S 1.843962 4.231131 5.922021 2.451809 0.000000 16 O 2.620150 5.249111 7.162903 2.692698 1.461459 17 O 2.728546 4.892555 5.972775 3.127753 1.688632 18 H 2.916734 4.985007 5.916921 2.636183 3.029092 19 H 1.104801 2.429005 4.740533 1.751927 2.426188 16 17 18 19 16 O 0.000000 17 O 2.581304 0.000000 18 H 3.439092 2.082249 0.000000 19 H 3.021286 3.676580 4.006321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816491 0.6978013 0.5734571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781223844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781158081503E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125635 0.000087648 0.000411485 2 6 0.000026549 0.000015139 0.000264461 3 6 0.000009000 -0.000040648 -0.000096946 4 6 0.000015940 -0.000049991 -0.000282073 5 6 0.000121251 0.000023259 -0.000190741 6 6 0.000128702 0.000082121 0.000174383 7 1 -0.000004932 -0.000007136 -0.000024064 8 1 -0.000001848 0.000005818 0.000063687 9 1 -0.000002538 -0.000002683 0.000037043 10 6 -0.000061593 -0.000075946 -0.000275445 11 6 0.000002600 -0.000209865 -0.000432052 12 1 0.000014437 0.000006896 -0.000031833 13 1 0.000012666 0.000011508 0.000023528 14 1 0.000014308 -0.000053474 -0.000058018 15 16 -0.000773265 -0.000004654 0.000201675 16 8 0.000271611 0.000434241 0.000866204 17 8 0.000107653 -0.000233181 -0.000553694 18 1 -0.000016082 -0.000003426 -0.000031264 19 1 0.000009906 0.000014373 -0.000066336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866204 RMS 0.000222547 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023502307 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.56997 # 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 3.201262 0.304111 -0.264220 2 6 0 2.155938 1.202453 -0.034201 3 6 0 0.873332 0.725035 0.256867 4 6 0 0.633350 -0.663333 0.311080 5 6 0 1.688129 -1.559002 0.078955 6 6 0 2.966179 -1.074019 -0.206893 7 1 0 -0.068492 2.705297 0.172160 8 1 0 4.198343 0.677165 -0.491736 9 1 0 2.340162 2.274883 -0.087115 10 6 0 -0.289121 1.656526 0.456431 11 6 0 -0.736770 -1.145041 0.604121 12 1 0 1.512365 -2.632051 0.122989 13 1 0 3.782756 -1.772115 -0.387479 14 1 0 -0.997473 -0.987100 1.671615 15 16 0 -1.957139 -0.270965 -0.466671 16 8 0 -3.203218 -0.321774 0.295754 17 8 0 -1.338294 1.299160 -0.450106 18 1 0 -0.673068 1.637464 1.494213 19 1 0 -0.859545 -2.231631 0.445949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397365 0.000000 3 C 2.422388 1.399187 0.000000 4 C 2.803764 2.432828 1.409999 0.000000 5 C 2.424568 2.803084 2.431537 1.403091 0.000000 6 C 1.399211 2.422527 2.798513 2.424676 1.396542 7 H 4.080123 2.692436 2.194458 3.443769 4.612878 8 H 1.088625 2.157935 3.408576 3.892380 3.409883 9 H 2.157962 1.089424 2.161467 3.421239 3.892480 10 C 3.811972 2.534801 1.502930 2.500765 3.793629 11 C 4.285107 3.779674 2.492026 1.481601 2.515412 12 H 3.409304 3.891313 3.419988 2.164231 1.088241 13 H 2.159640 3.408724 3.887890 3.411179 2.156488 14 H 4.800422 4.200946 2.903933 2.148363 3.174286 15 S 5.194305 4.390375 3.086599 2.733035 3.904449 16 O 6.459308 5.581460 4.208989 3.851772 5.050050 17 O 4.651047 3.520225 2.391803 2.884122 4.196216 18 H 4.458738 3.244774 2.180574 2.898309 4.218483 19 H 4.839885 4.595282 3.432272 2.169443 2.660406 6 7 8 9 10 6 C 0.000000 7 H 4.861701 0.000000 8 H 2.160094 4.770740 0.000000 9 H 3.409015 2.460506 2.483799 0.000000 10 C 4.300331 1.108787 4.689936 2.755165 0.000000 11 C 3.791387 3.931703 5.373701 4.652009 2.840946 12 H 2.156354 5.566760 4.306191 4.980702 4.663521 13 H 1.089380 5.932329 2.486474 4.306912 5.389615 14 H 4.387127 4.092086 5.869102 4.987331 2.994527 15 S 4.995142 3.582350 6.228125 5.009212 2.711019 16 O 6.235382 4.359466 7.510068 6.133374 3.525826 17 O 4.921343 1.994200 5.571620 3.822935 1.431881 18 H 4.846650 1.803775 5.347598 3.462146 1.106693 19 H 4.049992 5.007393 5.909533 5.552563 3.929791 11 12 13 14 15 11 C 0.000000 12 H 2.738849 0.000000 13 H 4.669326 2.480876 0.000000 14 H 1.110160 3.376891 5.263716 0.000000 15 S 1.843883 4.237910 5.933475 2.450729 0.000000 16 O 2.618440 5.253946 7.167575 2.683461 1.461706 17 O 2.728982 4.889694 5.971750 3.137649 1.687761 18 H 2.922097 4.988500 5.917800 2.650480 3.022583 19 H 1.104885 2.427055 4.738852 1.752181 2.425242 16 17 18 19 16 O 0.000000 17 O 2.581023 0.000000 18 H 3.417101 2.082631 0.000000 19 H 3.027030 3.674044 4.012920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866792 0.6968434 0.5727592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705953100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782282958355E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110215 0.000079372 0.000383090 2 6 0.000018338 0.000012090 0.000247731 3 6 0.000007366 -0.000037406 -0.000090137 4 6 0.000013338 -0.000045761 -0.000260815 5 6 0.000112402 0.000022901 -0.000177642 6 6 0.000113505 0.000076375 0.000160922 7 1 -0.000004626 -0.000006763 -0.000023166 8 1 -0.000003637 0.000004631 0.000059407 9 1 -0.000003214 -0.000003200 0.000034730 10 6 -0.000058179 -0.000069675 -0.000259675 11 6 -0.000000178 -0.000196951 -0.000402126 12 1 0.000013674 0.000007088 -0.000029695 13 1 0.000011066 0.000010684 0.000021590 14 1 0.000013835 -0.000050371 -0.000057155 15 16 -0.000713287 -0.000004753 0.000202693 16 8 0.000280653 0.000407800 0.000792799 17 8 0.000094254 -0.000219990 -0.000511159 18 1 -0.000014785 -0.000002576 -0.000029582 19 1 0.000009261 0.000016504 -0.000061812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792799 RMS 0.000206600 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025612881 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.83930 # 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 3.204597 0.306654 -0.252916 2 6 0 2.156932 1.203179 -0.026992 3 6 0 0.872784 0.723778 0.254345 4 6 0 0.633610 -0.664833 0.303329 5 6 0 1.690696 -1.558704 0.073872 6 6 0 2.970112 -1.071865 -0.202272 7 1 0 -0.069968 2.703203 0.163833 8 1 0 4.202920 0.681290 -0.472183 9 1 0 2.340484 2.275945 -0.075250 10 6 0 -0.290905 1.654709 0.448811 11 6 0 -0.736083 -1.150694 0.591969 12 1 0 1.515608 -2.632062 0.112962 13 1 0 3.788310 -1.768720 -0.380256 14 1 0 -0.994762 -1.003708 1.661738 15 16 0 -1.963997 -0.271016 -0.465376 16 8 0 -3.199614 -0.312852 0.314887 17 8 0 -1.336043 1.294674 -0.461498 18 1 0 -0.678632 1.636860 1.485189 19 1 0 -0.856755 -2.236045 0.423440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397283 0.000000 3 C 2.422531 1.399290 0.000000 4 C 2.804134 2.432918 1.409910 0.000000 5 C 2.424509 2.802774 2.431311 1.403241 0.000000 6 C 1.399236 2.422357 2.798504 2.424985 1.396486 7 H 4.079204 2.691759 2.194333 3.443566 4.612145 8 H 1.088614 2.157923 3.408733 3.892742 3.409842 9 H 2.157861 1.089426 2.161481 3.421245 3.892171 10 C 3.811589 2.534201 1.502871 2.501234 3.793856 11 C 4.285633 3.780657 2.493208 1.481699 2.514787 12 H 3.409193 3.891010 3.419777 2.164289 1.088247 13 H 2.159655 3.408573 3.887873 3.411449 2.156461 14 H 4.797662 4.201825 2.907351 2.147488 3.168757 15 S 5.205113 4.398577 3.091106 2.737437 3.912251 16 O 6.459110 5.577438 4.202700 3.849368 5.052263 17 O 4.651569 3.521085 2.391081 2.881694 4.193988 18 H 4.457569 3.242714 2.180731 2.901131 4.221037 19 H 4.839148 4.594938 3.432266 2.168945 2.659040 6 7 8 9 10 6 C 0.000000 7 H 4.860788 0.000000 8 H 2.160144 4.769719 0.000000 9 H 3.408871 2.459673 2.483777 0.000000 10 C 4.300274 1.108768 4.689376 2.754049 0.000000 11 C 3.791163 3.934404 5.374229 4.653203 2.844110 12 H 2.156193 5.566120 4.306082 4.980399 4.663978 13 H 1.089372 5.931310 2.486544 4.306802 5.389547 14 H 4.381713 4.103675 5.865896 4.989701 3.005626 15 S 5.005598 3.581791 6.240016 5.016748 2.709868 16 O 6.237714 4.349033 7.510347 6.127542 3.514231 17 O 4.920435 1.994477 5.572833 3.824779 1.431991 18 H 4.847479 1.803758 5.345463 3.458102 1.106676 19 H 4.048672 5.008253 5.908747 5.552394 3.931768 11 12 13 14 15 11 C 0.000000 12 H 2.737519 0.000000 13 H 4.668759 2.480686 0.000000 14 H 1.110371 3.369303 5.256687 0.000000 15 S 1.843796 4.244604 5.944695 2.449666 0.000000 16 O 2.616819 5.258595 7.171740 2.674446 1.461955 17 O 2.729390 4.886836 5.970760 3.147564 1.686928 18 H 2.927729 4.992132 5.918735 2.665277 3.016099 19 H 1.104966 2.425145 4.737188 1.752451 2.424318 16 17 18 19 16 O 0.000000 17 O 2.580661 0.000000 18 H 3.395045 2.082995 0.000000 19 H 3.033059 3.671349 4.019755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914280 0.6959438 0.5721145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651297848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783324212252E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095972 0.000071228 0.000354665 2 6 0.000010956 0.000008948 0.000229655 3 6 0.000006309 -0.000034228 -0.000084346 4 6 0.000011062 -0.000041810 -0.000240228 5 6 0.000104216 0.000022467 -0.000163761 6 6 0.000099473 0.000070384 0.000148958 7 1 -0.000004271 -0.000006386 -0.000022161 8 1 -0.000005321 0.000003478 0.000055126 9 1 -0.000003804 -0.000003663 0.000032212 10 6 -0.000054136 -0.000063476 -0.000243334 11 6 -0.000002812 -0.000184033 -0.000372948 12 1 0.000012954 0.000007215 -0.000027423 13 1 0.000009537 0.000009867 0.000019928 14 1 0.000013411 -0.000047283 -0.000056514 15 16 -0.000655559 -0.000003668 0.000202711 16 8 0.000286400 0.000379278 0.000720105 17 8 0.000080373 -0.000205314 -0.000467576 18 1 -0.000013385 -0.000001800 -0.000027753 19 1 0.000008627 0.000018797 -0.000057317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720105 RMS 0.000190766 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028126534 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.10862 # 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 3.207772 0.309152 -0.241579 2 6 0 2.157790 1.203866 -0.019774 3 6 0 0.872156 0.722512 0.251782 4 6 0 0.633837 -0.666330 0.295576 5 6 0 1.693224 -1.558398 0.068814 6 6 0 2.973939 -1.069731 -0.197627 7 1 0 -0.071433 2.701106 0.155218 8 1 0 4.207278 0.685350 -0.452577 9 1 0 2.340640 2.276954 -0.063370 10 6 0 -0.292710 1.652943 0.441081 11 6 0 -0.735414 -1.156393 0.579713 12 1 0 1.518851 -2.632048 0.102967 13 1 0 3.793741 -1.765346 -0.373010 14 1 0 -0.992047 -1.020584 1.651668 15 16 0 -1.970751 -0.271052 -0.464005 16 8 0 -3.195598 -0.303868 0.333936 17 8 0 -1.333937 1.290175 -0.472786 18 1 0 -0.684113 1.636487 1.476086 19 1 0 -0.853970 -2.240363 0.400605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.422679 1.399393 0.000000 4 C 2.804504 2.433005 1.409821 0.000000 5 C 2.424448 2.802459 2.431087 1.403392 0.000000 6 C 1.399260 2.422184 2.798499 2.425296 1.396430 7 H 4.078244 2.691056 2.194201 3.443360 4.611383 8 H 1.088603 2.157911 3.408892 3.893104 3.409798 9 H 2.157758 1.089428 2.161494 3.421248 3.891857 10 C 3.811190 2.533576 1.502813 2.501737 3.794105 11 C 4.286148 3.781645 2.494415 1.481804 2.514142 12 H 3.409080 3.890700 3.419566 2.164347 1.088254 13 H 2.159670 3.408421 3.887861 3.411721 2.156434 14 H 4.794899 4.202781 2.910896 2.146621 3.163123 15 S 5.215670 4.406538 3.095422 2.741730 3.919932 16 O 6.458341 5.572893 4.196049 3.846742 5.054178 17 O 4.652202 3.522048 2.390415 2.879309 4.191825 18 H 4.456339 3.240551 2.180881 2.904059 4.223676 19 H 4.838407 4.594576 3.432242 2.168451 2.657698 6 7 8 9 10 6 C 0.000000 7 H 4.859836 0.000000 8 H 2.160193 4.768653 0.000000 9 H 3.408724 2.458817 2.483752 0.000000 10 C 4.300221 1.108750 4.688790 2.752888 0.000000 11 C 3.790919 3.937178 5.374742 4.654411 2.847381 12 H 2.156032 5.565453 4.305973 4.980091 4.664464 13 H 1.089364 5.930243 2.486615 4.306689 5.389483 14 H 4.376225 4.115565 5.862682 4.992186 3.017009 15 S 5.015855 3.581141 6.251630 5.024036 2.708646 16 O 6.239575 4.338459 7.509976 6.121146 3.502478 17 O 4.919620 1.994752 5.574162 3.826731 1.432099 18 H 4.848327 1.803742 5.343230 3.453875 1.106663 19 H 4.047363 5.009061 5.907957 5.552203 3.933762 11 12 13 14 15 11 C 0.000000 12 H 2.736157 0.000000 13 H 4.668164 2.480495 0.000000 14 H 1.110582 3.361532 5.249548 0.000000 15 S 1.843700 4.251244 5.955717 2.448619 0.000000 16 O 2.615284 5.263060 7.175413 2.665660 1.462203 17 O 2.729776 4.884027 5.969861 3.157499 1.686131 18 H 2.933649 4.995888 5.919696 2.680612 3.009667 19 H 1.105046 2.423280 4.735540 1.752736 2.423413 16 17 18 19 16 O 0.000000 17 O 2.580224 0.000000 18 H 3.372987 2.083340 0.000000 19 H 3.039355 3.668497 4.026844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958920 0.6950987 0.5715185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614114798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784282130472E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082775 0.000063329 0.000326205 2 6 0.000004423 0.000005796 0.000210643 3 6 0.000005789 -0.000031098 -0.000079172 4 6 0.000009072 -0.000038038 -0.000220148 5 6 0.000096572 0.000021963 -0.000149365 6 6 0.000086362 0.000064188 0.000138026 7 1 -0.000003890 -0.000006009 -0.000021040 8 1 -0.000006893 0.000002366 0.000050850 9 1 -0.000004305 -0.000004068 0.000029543 10 6 -0.000049607 -0.000057370 -0.000226409 11 6 -0.000005365 -0.000171102 -0.000344225 12 1 0.000012260 0.000007280 -0.000025053 13 1 0.000008065 0.000009055 0.000018463 14 1 0.000013022 -0.000044165 -0.000056067 15 16 -0.000599896 -0.000001775 0.000201822 16 8 0.000289032 0.000349097 0.000648238 17 8 0.000066510 -0.000189593 -0.000423699 18 1 -0.000011938 -0.000001104 -0.000025807 19 1 0.000008012 0.000021248 -0.000052804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648238 RMS 0.000175088 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031147726 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.37794 # 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 3.210794 0.311602 -0.230207 2 6 0 2.158514 1.204511 -0.012576 3 6 0 0.871450 0.721235 0.249156 4 6 0 0.634031 -0.667823 0.287807 5 6 0 1.695721 -1.558088 0.063802 6 6 0 2.977670 -1.067621 -0.192924 7 1 0 -0.072874 2.699009 0.146315 8 1 0 4.211423 0.689338 -0.432918 9 1 0 2.340628 2.277906 -0.051524 10 6 0 -0.294523 1.651233 0.433244 11 6 0 -0.734763 -1.162139 0.567324 12 1 0 1.522104 -2.632013 0.093045 13 1 0 3.799066 -1.762000 -0.365676 14 1 0 -0.989323 -1.037759 1.641376 15 16 0 -1.977409 -0.271064 -0.462557 16 8 0 -3.191176 -0.294856 0.352899 17 8 0 -1.331996 1.285684 -0.483941 18 1 0 -0.689474 1.636350 1.466917 19 1 0 -0.851191 -2.244575 0.377392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397119 0.000000 3 C 2.422832 1.399497 0.000000 4 C 2.804874 2.433087 1.409732 0.000000 5 C 2.424382 2.802136 2.430863 1.403544 0.000000 6 C 1.399283 2.422009 2.798500 2.425610 1.396374 7 H 4.077248 2.690328 2.194064 3.443152 4.610598 8 H 1.088593 2.157898 3.409055 3.893464 3.409753 9 H 2.157653 1.089431 2.161507 3.421248 3.891536 10 C 3.810777 2.532925 1.502757 2.502276 3.794377 11 C 4.286652 3.782640 2.495646 1.481916 2.513476 12 H 3.408964 3.890384 3.419355 2.164404 1.088261 13 H 2.159686 3.408267 3.887854 3.411995 2.156408 14 H 4.792137 4.203832 2.914586 2.145758 3.157363 15 S 5.225987 4.414257 3.099547 2.745921 3.927514 16 O 6.457013 5.567841 4.189049 3.843897 5.055797 17 O 4.652973 3.523129 2.389814 2.876986 4.189765 18 H 4.455028 3.238274 2.181023 2.907091 4.226384 19 H 4.837659 4.594191 3.432196 2.167961 2.656382 6 7 8 9 10 6 C 0.000000 7 H 4.858848 0.000000 8 H 2.160243 4.767545 0.000000 9 H 3.408573 2.457938 2.483723 0.000000 10 C 4.300174 1.108735 4.688180 2.751680 0.000000 11 C 3.790655 3.940027 5.375240 4.655632 2.850763 12 H 2.155869 5.564763 4.305862 4.979777 4.664982 13 H 1.089357 5.929137 2.486688 4.306574 5.389426 14 H 4.370649 4.127775 5.859464 4.994809 3.028697 15 S 5.025934 3.580407 6.262978 5.031067 2.707358 16 O 6.240973 4.327784 7.508968 6.114206 3.490603 17 O 4.918939 1.995019 5.575637 3.828793 1.432202 18 H 4.849172 1.803727 5.340879 3.449460 1.106656 19 H 4.046067 5.009810 5.907157 5.551983 3.935774 11 12 13 14 15 11 C 0.000000 12 H 2.734761 0.000000 13 H 4.667540 2.480304 0.000000 14 H 1.110791 3.353541 5.242276 0.000000 15 S 1.843595 4.257859 5.966569 2.447585 0.000000 16 O 2.613833 5.267336 7.178603 2.657110 1.462452 17 O 2.730144 4.881306 5.969101 3.167457 1.685372 18 H 2.939874 4.999752 5.920656 2.696517 3.003310 19 H 1.105123 2.421465 4.733912 1.753037 2.422525 16 17 18 19 16 O 0.000000 17 O 2.579720 0.000000 18 H 3.350985 2.083662 0.000000 19 H 3.045904 3.665487 4.034203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000670 0.6943052 0.5709673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591718130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785157171413E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070558 0.000055697 0.000297741 2 6 -0.000001283 0.000002726 0.000191057 3 6 0.000005760 -0.000027964 -0.000074294 4 6 0.000007324 -0.000034444 -0.000200398 5 6 0.000089316 0.000021411 -0.000134676 6 6 0.000074018 0.000057875 0.000127743 7 1 -0.000003493 -0.000005640 -0.000019800 8 1 -0.000008360 0.000001302 0.000046577 9 1 -0.000004714 -0.000004413 0.000026797 10 6 -0.000044762 -0.000051403 -0.000208977 11 6 -0.000007806 -0.000158119 -0.000315734 12 1 0.000011577 0.000007294 -0.000022632 13 1 0.000006631 0.000008254 0.000017118 14 1 0.000012665 -0.000040998 -0.000055805 15 16 -0.000546143 0.000000475 0.000199984 16 8 0.000288677 0.000317718 0.000577400 17 8 0.000053104 -0.000173137 -0.000380096 18 1 -0.000010477 -0.000000496 -0.000023785 19 1 0.000007408 0.000023862 -0.000048222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577400 RMS 0.000159610 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034820823 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.64727 # 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 3.213666 0.313998 -0.218804 2 6 0 2.159106 1.205110 -0.005421 3 6 0 0.870671 0.719947 0.246449 4 6 0 0.634195 -0.669313 0.280014 5 6 0 1.698192 -1.557776 0.058855 6 6 0 2.981313 -1.065541 -0.188136 7 1 0 -0.074279 2.696916 0.137126 8 1 0 4.215358 0.693248 -0.413212 9 1 0 2.340449 2.278797 -0.039756 10 6 0 -0.296338 1.649581 0.425301 11 6 0 -0.734128 -1.167932 0.554779 12 1 0 1.525373 -2.631958 0.083234 13 1 0 3.804297 -1.758690 -0.358200 14 1 0 -0.986590 -1.055256 1.630831 15 16 0 -1.983977 -0.271039 -0.461033 16 8 0 -3.186349 -0.285844 0.371776 17 8 0 -1.330237 1.281224 -0.494942 18 1 0 -0.694685 1.636450 1.457693 19 1 0 -0.848417 -2.248669 0.353754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397036 0.000000 3 C 2.422991 1.399602 0.000000 4 C 2.805243 2.433165 1.409643 0.000000 5 C 2.424313 2.801806 2.430639 1.403697 0.000000 6 C 1.399305 2.421831 2.798507 2.425926 1.396316 7 H 4.076219 2.689574 2.193920 3.442942 4.609792 8 H 1.088582 2.157886 3.409223 3.893824 3.409704 9 H 2.157545 1.089434 2.161521 3.421243 3.891209 10 C 3.810352 2.532248 1.502702 2.502852 3.794677 11 C 4.287146 3.783643 2.496905 1.482034 2.512787 12 H 3.408844 3.890061 3.419144 2.164462 1.088268 13 H 2.159702 3.408111 3.887854 3.412273 2.156381 14 H 4.789379 4.204994 2.918437 2.144901 3.151458 15 S 5.236071 4.421735 3.103482 2.750018 3.935015 16 O 6.455137 5.562294 4.181714 3.840837 5.057121 17 O 4.653905 3.524336 2.389286 2.874743 4.187839 18 H 4.453620 3.235873 2.181152 2.910222 4.229147 19 H 4.836901 4.593778 3.432122 2.167474 2.655093 6 7 8 9 10 6 C 0.000000 7 H 4.857830 0.000000 8 H 2.160293 4.766397 0.000000 9 H 3.408418 2.457034 2.483691 0.000000 10 C 4.300137 1.108722 4.687545 2.750424 0.000000 11 C 3.790370 3.942953 5.375724 4.656869 2.854260 12 H 2.155705 5.564053 4.305749 4.979457 4.665535 13 H 1.089349 5.927995 2.486764 4.306456 5.389378 14 H 4.364973 4.140321 5.856248 4.997594 3.040706 15 S 5.035852 3.579595 6.274065 5.037836 2.706011 16 O 6.241913 4.317048 7.507337 6.106737 3.478635 17 O 4.918424 1.995276 5.577278 3.830963 1.432300 18 H 4.849996 1.803715 5.338393 3.444851 1.106655 19 H 4.044783 5.010492 5.906347 5.551726 3.937799 11 12 13 14 15 11 C 0.000000 12 H 2.733326 0.000000 13 H 4.666886 2.480112 0.000000 14 H 1.111000 3.345295 5.234851 0.000000 15 S 1.843479 4.264469 5.977274 2.446564 0.000000 16 O 2.612462 5.271416 7.181315 2.648803 1.462699 17 O 2.730499 4.878708 5.968519 3.177443 1.684650 18 H 2.946416 5.003709 5.921594 2.713018 2.997048 19 H 1.105199 2.419705 4.732305 1.753354 2.421651 16 17 18 19 16 O 0.000000 17 O 2.579158 0.000000 18 H 3.329087 2.083961 0.000000 19 H 3.052692 3.662319 4.041839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039472 0.6935611 0.5704579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581863581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785950002156E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059244 0.000048388 0.000269317 2 6 -0.000006178 -0.000000192 0.000171259 3 6 0.000006191 -0.000024823 -0.000069487 4 6 0.000005764 -0.000031000 -0.000180893 5 6 0.000082342 0.000020836 -0.000119939 6 6 0.000062340 0.000051524 0.000117808 7 1 -0.000003095 -0.000005280 -0.000018444 8 1 -0.000009718 0.000000293 0.000042304 9 1 -0.000005031 -0.000004698 0.000024021 10 6 -0.000039739 -0.000045616 -0.000191089 11 6 -0.000010146 -0.000145098 -0.000287267 12 1 0.000010894 0.000007254 -0.000020200 13 1 0.000005230 0.000007469 0.000015843 14 1 0.000012332 -0.000037763 -0.000055696 15 16 -0.000494137 0.000002777 0.000197204 16 8 0.000285423 0.000285592 0.000507790 17 8 0.000040500 -0.000156308 -0.000337276 18 1 -0.000009038 0.000000023 -0.000021713 19 1 0.000006821 0.000026622 -0.000043540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507790 RMS 0.000144385 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039326918 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.91659 # 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 3.216393 0.316335 -0.207374 2 6 0 2.159569 1.205662 0.001670 3 6 0 0.869819 0.718649 0.243647 4 6 0 0.634332 -0.670800 0.272191 5 6 0 1.700642 -1.557464 0.053993 6 6 0 2.984873 -1.063495 -0.183239 7 1 0 -0.075637 2.694828 0.127657 8 1 0 4.219088 0.697072 -0.393465 9 1 0 2.340104 2.279624 -0.028102 10 6 0 -0.298144 1.647992 0.417256 11 6 0 -0.733508 -1.173770 0.542056 12 1 0 1.528662 -2.631887 0.073567 13 1 0 3.809441 -1.755423 -0.350537 14 1 0 -0.983847 -1.073096 1.620006 15 16 0 -1.990458 -0.270971 -0.459432 16 8 0 -3.181123 -0.276863 0.390564 17 8 0 -1.328672 1.276812 -0.505770 18 1 0 -0.699722 1.636790 1.448424 19 1 0 -0.845648 -2.252631 0.329651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396953 0.000000 3 C 2.423156 1.399710 0.000000 4 C 2.805612 2.433236 1.409552 0.000000 5 C 2.424240 2.801467 2.430417 1.403853 0.000000 6 C 1.399327 2.421651 2.798521 2.426246 1.396257 7 H 4.075160 2.688798 2.193769 3.442731 4.608968 8 H 1.088572 2.157873 3.409396 3.894181 3.409651 9 H 2.157434 1.089438 2.161534 3.421233 3.890874 10 C 3.809913 2.531545 1.502650 2.503467 3.795004 11 C 4.287631 3.784654 2.498191 1.482158 2.512074 12 H 3.408721 3.889730 3.418932 2.164519 1.088276 13 H 2.159719 3.407954 3.887861 3.412553 2.156355 14 H 4.786632 4.206283 2.922464 2.144050 3.145392 15 S 5.245927 4.428971 3.107226 2.754025 3.942447 16 O 6.452722 5.556267 4.174058 3.837563 5.058147 17 O 4.655015 3.525675 2.388835 2.872594 4.186072 18 H 4.452103 3.233344 2.181268 2.913450 4.231955 19 H 4.836131 4.593331 3.432016 2.166987 2.653835 6 7 8 9 10 6 C 0.000000 7 H 4.856786 0.000000 8 H 2.160342 4.765213 0.000000 9 H 3.408261 2.456107 2.483655 0.000000 10 C 4.300111 1.108712 4.686886 2.749119 0.000000 11 C 3.790062 3.945957 5.376194 4.658123 2.857876 12 H 2.155541 5.563326 4.305634 4.979129 4.666123 13 H 1.089342 5.926823 2.486842 4.306335 5.389341 14 H 4.359188 4.153216 5.853041 5.000565 3.053051 15 S 5.045621 3.578712 6.284896 5.044339 2.704612 16 O 6.242399 4.306287 7.505090 6.098758 3.466604 17 O 4.918102 1.995520 5.579099 3.833239 1.432390 18 H 4.850784 1.803705 5.335758 3.440045 1.106661 19 H 4.043513 5.011095 5.905523 5.551427 3.939834 11 12 13 14 15 11 C 0.000000 12 H 2.731849 0.000000 13 H 4.666201 2.479921 0.000000 14 H 1.111207 3.336765 5.227257 0.000000 15 S 1.843352 4.271091 5.987845 2.445554 0.000000 16 O 2.611170 5.275291 7.183548 2.640746 1.462946 17 O 2.730844 4.876260 5.968145 3.187459 1.683965 18 H 2.953285 5.007747 5.922493 2.730137 2.990898 19 H 1.105275 2.418008 4.730722 1.753687 2.420788 16 17 18 19 16 O 0.000000 17 O 2.578544 0.000000 18 H 3.307338 2.084236 0.000000 19 H 3.059708 3.658989 4.049758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075265 0.6928645 0.5699877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582702385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786661519613E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048796 0.000041449 0.000241013 2 6 -0.000010291 -0.000002912 0.000151546 3 6 0.000007029 -0.000021661 -0.000064564 4 6 0.000004371 -0.000027709 -0.000161575 5 6 0.000075571 0.000020250 -0.000105367 6 6 0.000051249 0.000045209 0.000107959 7 1 -0.000002707 -0.000004935 -0.000016978 8 1 -0.000010962 -0.000000654 0.000038046 9 1 -0.000005258 -0.000004924 0.000021255 10 6 -0.000034650 -0.000040050 -0.000172831 11 6 -0.000012398 -0.000132065 -0.000258703 12 1 0.000010204 0.000007172 -0.000017787 13 1 0.000003857 0.000006702 0.000014593 14 1 0.000012020 -0.000034441 -0.000055724 15 16 -0.000443831 0.000004855 0.000193534 16 8 0.000279435 0.000253162 0.000439573 17 8 0.000028959 -0.000139416 -0.000295638 18 1 -0.000007645 0.000000450 -0.000019624 19 1 0.000006251 0.000029517 -0.000038728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443831 RMS 0.000129477 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044939849 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.18591 # 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 3.218975 0.318610 -0.195919 2 6 0 2.159904 1.206164 0.008678 3 6 0 0.868899 0.717342 0.240740 4 6 0 0.634441 -0.672280 0.264336 5 6 0 1.703072 -1.557155 0.049231 6 6 0 2.988353 -1.061489 -0.178216 7 1 0 -0.076940 2.692750 0.117913 8 1 0 4.222613 0.700807 -0.373689 9 1 0 2.339597 2.280388 -0.016595 10 6 0 -0.299936 1.646470 0.409113 11 6 0 -0.732905 -1.179650 0.529138 12 1 0 1.531971 -2.631803 0.064076 13 1 0 3.814502 -1.752205 -0.342651 14 1 0 -0.981096 -1.091297 1.608876 15 16 0 -1.996854 -0.270853 -0.457754 16 8 0 -3.175500 -0.267936 0.409261 17 8 0 -1.327310 1.272463 -0.516413 18 1 0 -0.704567 1.637372 1.439121 19 1 0 -0.842884 -2.256445 0.305047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396869 0.000000 3 C 2.423327 1.399820 0.000000 4 C 2.805979 2.433301 1.409460 0.000000 5 C 2.424161 2.801120 2.430197 1.404011 0.000000 6 C 1.399348 2.421468 2.798544 2.426570 1.396197 7 H 4.074075 2.688000 2.193613 3.442519 4.608129 8 H 1.088561 2.157859 3.409574 3.894538 3.409595 9 H 2.157320 1.089442 2.161548 3.421218 3.890531 10 C 3.809463 2.530816 1.502599 2.504121 3.795361 11 C 4.288105 3.785675 2.499505 1.482288 2.511334 12 H 3.408594 3.889390 3.418719 2.164577 1.088284 13 H 2.159736 3.407796 3.887876 3.412837 2.156329 14 H 4.783902 4.207713 2.926679 2.143204 3.139151 15 S 5.255559 4.435964 3.110782 2.757947 3.949818 16 O 6.449774 5.549773 4.166093 3.834077 5.058870 17 O 4.656313 3.527148 2.388466 2.870550 4.184484 18 H 4.450469 3.230682 2.181368 2.916771 4.234799 19 H 4.835346 4.592846 3.431871 2.166500 2.652610 6 7 8 9 10 6 C 0.000000 7 H 4.855721 0.000000 8 H 2.160392 4.763997 0.000000 9 H 3.408100 2.455155 2.483614 0.000000 10 C 4.300098 1.108705 4.686204 2.747766 0.000000 11 C 3.789732 3.949036 5.376650 4.659394 2.861612 12 H 2.155375 5.562585 4.305517 4.978793 4.666749 13 H 1.089335 5.925628 2.486923 4.306212 5.389317 14 H 4.353288 4.166472 5.849853 5.003740 3.065743 15 S 5.055249 3.577766 6.295471 5.050571 2.703168 16 O 6.242431 4.295536 7.502236 6.090288 3.454536 17 O 4.917993 1.995748 5.581111 3.835614 1.432472 18 H 4.851524 1.803699 5.332967 3.435042 1.106673 19 H 4.042257 5.011609 5.904682 5.551080 3.941873 11 12 13 14 15 11 C 0.000000 12 H 2.730328 0.000000 13 H 4.665484 2.479731 0.000000 14 H 1.111413 3.327923 5.219484 0.000000 15 S 1.843214 4.277733 5.998293 2.444556 0.000000 16 O 2.609955 5.278949 7.185301 2.632947 1.463191 17 O 2.731182 4.873986 5.968001 3.197512 1.683317 18 H 2.960487 5.011856 5.923338 2.747894 2.984872 19 H 1.105350 2.416381 4.729166 1.754036 2.419936 16 17 18 19 16 O 0.000000 17 O 2.577889 0.000000 18 H 3.285775 2.084485 0.000000 19 H 3.066940 3.655496 4.057963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107982 0.6922144 0.5695550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592760693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787292860585E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039173 0.000034933 0.000212935 2 6 -0.000013633 -0.000005399 0.000132163 3 6 0.000008211 -0.000018502 -0.000059386 4 6 0.000003109 -0.000024550 -0.000142418 5 6 0.000068980 0.000019666 -0.000091147 6 6 0.000040689 0.000038988 0.000098005 7 1 -0.000002339 -0.000004609 -0.000015415 8 1 -0.000012088 -0.000001536 0.000033819 9 1 -0.000005397 -0.000005094 0.000018533 10 6 -0.000029589 -0.000034752 -0.000154295 11 6 -0.000014556 -0.000119062 -0.000229956 12 1 0.000009505 0.000007050 -0.000015432 13 1 0.000002512 0.000005962 0.000013333 14 1 0.000011728 -0.000031021 -0.000055872 15 16 -0.000395199 0.000006495 0.000189005 16 8 0.000270856 0.000220847 0.000372938 17 8 0.000018661 -0.000122731 -0.000255506 18 1 -0.000006321 0.000000785 -0.000017542 19 1 0.000005698 0.000032531 -0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395199 RMS 0.000114953 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052048342 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.45524 # 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 3.221414 0.320820 -0.184448 2 6 0 2.160115 1.206616 0.015589 3 6 0 0.867913 0.716026 0.237721 4 6 0 0.634523 -0.673754 0.256447 5 6 0 1.705481 -1.556850 0.044586 6 6 0 2.991754 -1.059527 -0.173053 7 1 0 -0.078180 2.690686 0.107900 8 1 0 4.225934 0.704447 -0.353895 9 1 0 2.338932 2.281086 -0.005259 10 6 0 -0.301708 1.645019 0.400875 11 6 0 -0.732317 -1.185569 0.516012 12 1 0 1.535300 -2.631706 0.054788 13 1 0 3.819478 -1.749045 -0.334516 14 1 0 -0.978339 -1.109871 1.597416 15 16 0 -2.003168 -0.270679 -0.455998 16 8 0 -3.169483 -0.259091 0.427866 17 8 0 -1.326155 1.268192 -0.526861 18 1 0 -0.709207 1.638197 1.429790 19 1 0 -0.840124 -2.260092 0.279916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396784 0.000000 3 C 2.423506 1.399932 0.000000 4 C 2.806344 2.433359 1.409365 0.000000 5 C 2.424078 2.800764 2.429977 1.404170 0.000000 6 C 1.399368 2.421283 2.798575 2.426896 1.396135 7 H 4.072966 2.687182 2.193450 3.442305 4.607278 8 H 1.088550 2.157846 3.409758 3.894892 3.409535 9 H 2.157203 1.089447 2.161562 3.421195 3.890180 10 C 3.809002 2.530063 1.502551 2.504814 3.795750 11 C 4.288571 3.786705 2.500849 1.482424 2.510568 12 H 3.408464 3.889042 3.418506 2.164634 1.088293 13 H 2.159755 3.407637 3.887900 3.413125 2.156302 14 H 4.781197 4.209298 2.931095 2.142364 3.132724 15 S 5.264966 4.442716 3.114151 2.761786 3.957133 16 O 6.446301 5.542823 4.157833 3.830378 5.059285 17 O 4.657805 3.528757 2.388181 2.868621 4.183089 18 H 4.448711 3.227885 2.181453 2.920182 4.237669 19 H 4.834546 4.592317 3.431683 2.166011 2.651422 6 7 8 9 10 6 C 0.000000 7 H 4.854639 0.000000 8 H 2.160441 4.762750 0.000000 9 H 3.407936 2.454181 2.483569 0.000000 10 C 4.300099 1.108701 4.685498 2.746362 0.000000 11 C 3.789379 3.952189 5.377094 4.660685 2.865468 12 H 2.155207 5.561833 4.305398 4.978449 4.667414 13 H 1.089327 5.924413 2.487007 4.306087 5.389308 14 H 4.347267 4.180093 5.846693 5.007140 3.078792 15 S 5.064739 3.576764 6.305791 5.056531 2.701684 16 O 6.242006 4.284824 7.498783 6.081343 3.442455 17 O 4.918108 1.995959 5.583316 3.838084 1.432545 18 H 4.852209 1.803696 5.330013 3.429843 1.106693 19 H 4.041018 5.012020 5.903825 5.550678 3.943908 11 12 13 14 15 11 C 0.000000 12 H 2.728759 0.000000 13 H 4.664733 2.479540 0.000000 14 H 1.111617 3.318744 5.211521 0.000000 15 S 1.843065 4.284402 6.008621 2.443569 0.000000 16 O 2.608814 5.282374 7.186569 2.625412 1.463435 17 O 2.731514 4.871903 5.968103 3.207602 1.682703 18 H 2.968026 5.016026 5.924118 2.766299 2.978983 19 H 1.105425 2.414833 4.727641 1.754400 2.419091 16 17 18 19 16 O 0.000000 17 O 2.577199 0.000000 18 H 3.264432 2.084710 0.000000 19 H 3.074380 3.651835 4.066450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137559 0.6916101 0.5691583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610904273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787845403581E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030363 0.000028852 0.000185194 2 6 -0.000016254 -0.000007628 0.000113326 3 6 0.000009693 -0.000015344 -0.000053877 4 6 0.000001962 -0.000021546 -0.000123440 5 6 0.000062526 0.000019093 -0.000077441 6 6 0.000030655 0.000032937 0.000087809 7 1 -0.000001998 -0.000004308 -0.000013764 8 1 -0.000013094 -0.000002349 0.000029638 9 1 -0.000005453 -0.000005211 0.000015890 10 6 -0.000024637 -0.000029757 -0.000135589 11 6 -0.000016615 -0.000106147 -0.000200984 12 1 0.000008795 0.000006897 -0.000013158 13 1 0.000001198 0.000005254 0.000012040 14 1 0.000011455 -0.000027494 -0.000056120 15 16 -0.000348269 0.000007537 0.000183658 16 8 0.000259860 0.000189028 0.000308065 17 8 0.000009729 -0.000106485 -0.000217116 18 1 -0.000005079 0.000001026 -0.000015492 19 1 0.000005164 0.000035646 -0.000028639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348269 RMS 0.000100896 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061235330 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.72456 # 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 3.223710 0.322962 -0.172965 2 6 0 2.160205 1.207019 0.022392 3 6 0 0.866864 0.714706 0.234587 4 6 0 0.634580 -0.675217 0.248525 5 6 0 1.707869 -1.556550 0.040070 6 6 0 2.995073 -1.057612 -0.167739 7 1 0 -0.079350 2.688637 0.097625 8 1 0 4.229050 0.707988 -0.334098 9 1 0 2.338112 2.281721 0.005883 10 6 0 -0.303455 1.643642 0.392548 11 6 0 -0.731745 -1.191520 0.502665 12 1 0 1.538644 -2.631600 0.045725 13 1 0 3.824368 -1.745947 -0.326112 14 1 0 -0.975579 -1.128827 1.585604 15 16 0 -2.009398 -0.270446 -0.454163 16 8 0 -3.163077 -0.250347 0.446374 17 8 0 -1.325212 1.264009 -0.537108 18 1 0 -0.713631 1.639269 1.420440 19 1 0 -0.837369 -2.263554 0.254235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396698 0.000000 3 C 2.423693 1.400047 0.000000 4 C 2.806708 2.433409 1.409268 0.000000 5 C 2.423989 2.800399 2.429760 1.404333 0.000000 6 C 1.399388 2.421096 2.798616 2.427226 1.396072 7 H 4.071836 2.686347 2.193282 3.442090 4.606418 8 H 1.088539 2.157831 3.409948 3.895243 3.409470 9 H 2.157083 1.089453 2.161577 3.421166 3.889820 10 C 3.808530 2.529284 1.502505 2.505547 3.796169 11 C 4.289027 3.787747 2.502221 1.482565 2.509773 12 H 3.408329 3.888686 3.418292 2.164692 1.088302 13 H 2.159775 3.407477 3.887934 3.413417 2.156276 14 H 4.778523 4.211051 2.935721 2.141531 3.126103 15 S 5.274147 4.449224 3.117336 2.765544 3.964392 16 O 6.442306 5.535432 4.149289 3.826468 5.059384 17 O 4.659492 3.530499 2.387979 2.866811 4.181899 18 H 4.446826 3.224952 2.181520 2.923680 4.240560 19 H 4.833728 4.591740 3.431447 2.165521 2.650275 6 7 8 9 10 6 C 0.000000 7 H 4.853543 0.000000 8 H 2.160491 4.761478 0.000000 9 H 3.407769 2.453186 2.483519 0.000000 10 C 4.300115 1.108700 4.684770 2.744910 0.000000 11 C 3.789003 3.955413 5.377526 4.661997 2.869443 12 H 2.155038 5.561072 4.305276 4.978098 4.668117 13 H 1.089320 5.923184 2.487093 4.305959 5.389315 14 H 4.341124 4.194084 5.843570 5.010779 3.092203 15 S 5.074091 3.575714 6.315852 5.062217 2.700166 16 O 6.241123 4.274181 7.494737 6.071942 3.430383 17 O 4.918457 1.996152 5.585714 3.840641 1.432609 18 H 4.852831 1.803698 5.326893 3.424450 1.106719 19 H 4.039798 5.012316 5.902949 5.550214 3.945932 11 12 13 14 15 11 C 0.000000 12 H 2.727140 0.000000 13 H 4.663949 2.479350 0.000000 14 H 1.111819 3.309210 5.203363 0.000000 15 S 1.842904 4.291100 6.018831 2.442591 0.000000 16 O 2.607748 5.285552 7.187346 2.618152 1.463675 17 O 2.731841 4.870025 5.968462 3.217735 1.682125 18 H 2.975904 5.020250 5.924827 2.785364 2.973241 19 H 1.105500 2.413374 4.726152 1.754779 2.418255 16 17 18 19 16 O 0.000000 17 O 2.576481 0.000000 18 H 3.243337 2.084909 0.000000 19 H 3.082018 3.648002 4.075214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163936 0.6910510 0.5687967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636304915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788320765697E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022352 0.000023222 0.000157908 2 6 -0.000018192 -0.000009584 0.000095210 3 6 0.000011425 -0.000012202 -0.000048003 4 6 0.000000914 -0.000018712 -0.000104684 5 6 0.000056201 0.000018544 -0.000064390 6 6 0.000021154 0.000027119 0.000077291 7 1 -0.000001692 -0.000004034 -0.000012040 8 1 -0.000013977 -0.000003089 0.000025523 9 1 -0.000005431 -0.000005280 0.000013350 10 6 -0.000019861 -0.000025104 -0.000116823 11 6 -0.000018571 -0.000093388 -0.000171792 12 1 0.000008076 0.000006717 -0.000010988 13 1 -0.000000078 0.000004583 0.000010697 14 1 0.000011200 -0.000023857 -0.000056454 15 16 -0.000303090 0.000007878 0.000177540 16 8 0.000246619 0.000158043 0.000245139 17 8 0.000002230 -0.000090868 -0.000180651 18 1 -0.000003929 0.000001175 -0.000013493 19 1 0.000004650 0.000038838 -0.000023340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303090 RMS 0.000087401 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073403038 at pt 286 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.99388 # 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 3.225863 0.325033 -0.161478 2 6 0 2.160176 1.207371 0.029077 3 6 0 0.865755 0.713382 0.231338 4 6 0 0.634611 -0.676669 0.240575 5 6 0 1.710233 -1.556257 0.035695 6 6 0 2.998307 -1.055750 -0.162269 7 1 0 -0.080447 2.686607 0.087096 8 1 0 4.231961 0.711428 -0.314313 9 1 0 2.337143 2.282292 0.016816 10 6 0 -0.305174 1.642344 0.384136 11 6 0 -0.731190 -1.197498 0.489091 12 1 0 1.541999 -2.631487 0.036909 13 1 0 3.829165 -1.742919 -0.317427 14 1 0 -0.972820 -1.148171 1.573419 15 16 0 -2.015544 -0.270154 -0.452250 16 8 0 -3.156284 -0.241724 0.464781 17 8 0 -1.324481 1.259925 -0.547150 18 1 0 -0.717835 1.640588 1.411076 19 1 0 -0.834619 -2.266809 0.227990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.423887 1.400164 0.000000 4 C 2.807069 2.433451 1.409168 0.000000 5 C 2.423894 2.800024 2.429544 1.404498 0.000000 6 C 1.399408 2.420908 2.798666 2.427560 1.396006 7 H 4.070689 2.685497 2.193108 3.441873 4.605549 8 H 1.088528 2.157816 3.410144 3.895592 3.409401 9 H 2.156959 1.089459 2.161592 3.421130 3.889452 10 C 3.808047 2.528481 1.502462 2.506317 3.796621 11 C 4.289476 3.788800 2.503624 1.482712 2.508949 12 H 3.408191 3.888321 3.418078 2.164751 1.088312 13 H 2.159796 3.407317 3.887976 3.413713 2.156249 14 H 4.775891 4.212984 2.940565 2.140707 3.119280 15 S 5.283100 4.455490 3.120339 2.769221 3.971595 16 O 6.437795 5.527609 4.140473 3.822346 5.059160 17 O 4.661373 3.532369 2.387862 2.865126 4.180918 18 H 4.444813 3.221885 2.181570 2.927261 4.243466 19 H 4.832892 4.591110 3.431155 2.165027 2.649176 6 7 8 9 10 6 C 0.000000 7 H 4.852437 0.000000 8 H 2.160541 4.760181 0.000000 9 H 3.407599 2.452173 2.483464 0.000000 10 C 4.300146 1.108702 4.684019 2.743410 0.000000 11 C 3.788603 3.958705 5.377948 4.663331 2.873536 12 H 2.154868 5.560304 4.305152 4.977739 4.668859 13 H 1.089312 5.921943 2.487182 4.305830 5.389338 14 H 4.334860 4.208445 5.840496 5.014673 3.105981 15 S 5.083302 3.574623 6.325651 5.067631 2.698621 16 O 6.239777 4.263630 7.490104 6.062101 3.418340 17 O 4.919043 1.996324 5.588301 3.843277 1.432663 18 H 4.853387 1.803703 5.323606 3.418865 1.106752 19 H 4.038600 5.012481 5.902052 5.549684 3.947933 11 12 13 14 15 11 C 0.000000 12 H 2.725469 0.000000 13 H 4.663132 2.479161 0.000000 14 H 1.112019 3.299304 5.195007 0.000000 15 S 1.842731 4.297823 6.028917 2.441623 0.000000 16 O 2.606756 5.288468 7.187624 2.611175 1.463913 17 O 2.732164 4.868359 5.969080 3.227910 1.681581 18 H 2.984119 5.024520 5.925458 2.805093 2.967653 19 H 1.105576 2.412014 4.724703 1.755173 2.417425 16 17 18 19 16 O 0.000000 17 O 2.575744 0.000000 18 H 3.222516 2.085083 0.000000 19 H 3.089849 3.643990 4.084248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187056 0.6905371 0.5684698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668398713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788720796454E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015138 0.000018056 0.000131187 2 6 -0.000019496 -0.000011262 0.000077942 3 6 0.000013355 -0.000009101 -0.000041759 4 6 -0.000000040 -0.000016058 -0.000086192 5 6 0.000050022 0.000018020 -0.000052115 6 6 0.000012197 0.000021581 0.000066430 7 1 -0.000001422 -0.000003790 -0.000010256 8 1 -0.000014737 -0.000003756 0.000021517 9 1 -0.000005340 -0.000005306 0.000010924 10 6 -0.000015319 -0.000020829 -0.000098119 11 6 -0.000020435 -0.000080846 -0.000142444 12 1 0.000007350 0.000006518 -0.000008947 13 1 -0.000001313 0.000003954 0.000009288 14 1 0.000010969 -0.000020109 -0.000056858 15 16 -0.000259664 0.000007501 0.000170690 16 8 0.000231294 0.000128184 0.000184366 17 8 -0.000003842 -0.000076071 -0.000146227 18 1 -0.000002873 0.000001228 -0.000011560 19 1 0.000004154 0.000042086 -0.000017868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259664 RMS 0.000074592 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090035189 at pt 380 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 14.26321 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001348 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 3.058456 0.273323 -0.575645 2 6 0 2.180697 1.198938 -0.125783 3 6 0 0.934161 0.819698 0.535351 4 6 0 0.632008 -0.606664 0.667613 5 6 0 1.614145 -1.555124 0.141587 6 6 0 2.765990 -1.139632 -0.433569 7 1 0 0.134566 2.813478 0.607917 8 1 0 3.995326 0.552916 -1.052400 9 1 0 2.377928 2.266510 -0.230764 10 6 0 0.020939 1.772229 0.884866 11 6 0 -0.573491 -1.047433 1.137959 12 1 0 1.384916 -2.614258 0.252775 13 1 0 3.505654 -1.847950 -0.807091 14 1 0 -1.201714 -0.464922 1.803767 15 16 0 -1.942494 -0.165602 -0.591618 16 8 0 -3.208478 -0.652863 -0.150311 17 8 0 -1.424076 1.184609 -0.548316 18 1 0 -0.821016 1.595746 1.544168 19 1 0 -0.834484 -2.097733 1.157172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352627 0.000000 3 C 2.458753 1.461087 0.000000 4 C 2.864911 2.507611 1.464001 0.000000 5 C 2.437965 2.824416 2.501442 1.463172 0.000000 6 C 1.449883 2.430269 2.851908 2.459783 1.352843 7 H 4.049980 2.707713 2.149366 3.456643 4.635871 8 H 1.087747 2.137484 3.458736 3.951578 3.396978 9 H 2.134211 1.090702 2.182810 3.480006 3.914958 10 C 3.688675 2.452475 1.365082 2.465712 3.763250 11 C 4.227514 3.772106 2.474335 1.367016 2.456880 12 H 3.438769 3.913698 3.474922 2.183894 1.089345 13 H 2.180218 3.391639 3.940948 3.460258 2.136245 14 H 4.935144 4.234654 2.796621 2.161822 3.446802 15 S 5.020200 4.368029 3.242841 2.899700 3.888193 16 O 6.349266 5.698506 4.449722 3.926890 4.914974 17 O 4.574307 3.629481 2.620835 2.985737 4.148843 18 H 4.614402 3.457813 2.168088 2.780330 4.221993 19 H 4.876427 4.648154 3.467877 2.147919 2.705849 6 7 8 9 10 6 C 0.000000 7 H 4.861704 0.000000 8 H 2.181498 4.772029 0.000000 9 H 3.434169 2.456672 2.495488 0.000000 10 C 4.213372 1.083426 4.586444 2.654118 0.000000 11 C 3.691928 3.960925 5.313462 4.643975 2.892732 12 H 2.133765 5.581202 4.306821 5.004175 4.636943 13 H 1.090109 5.924137 2.462542 4.304962 5.302042 14 H 4.604734 3.736791 6.016884 4.941040 2.710000 15 S 4.810773 3.824654 5.998857 4.971059 3.128939 16 O 6.000954 4.875077 7.359514 6.303740 4.169148 17 O 4.792903 2.533664 5.479330 3.965676 2.118343 18 H 4.925479 1.809025 5.570170 3.719348 1.083841 19 H 4.051151 5.035945 5.935925 5.593977 3.972720 11 12 13 14 15 11 C 0.000000 12 H 2.659671 0.000000 13 H 4.589496 2.491600 0.000000 14 H 1.085027 3.703495 5.557756 0.000000 15 S 2.375549 4.216702 5.706053 2.525117 0.000000 16 O 2.959473 5.010870 6.851216 2.807284 1.426496 17 O 2.923873 4.792033 5.793585 2.881439 1.446963 18 H 2.685642 4.925237 6.008954 2.111558 2.986912 19 H 1.082412 2.451625 4.770484 1.794162 2.831799 16 17 18 19 16 O 0.000000 17 O 2.592065 0.000000 18 H 3.691541 2.216124 0.000000 19 H 3.071320 3.745675 3.713723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974836 0.6882059 0.5905285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9645039049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= -0.008561 0.007191 0.006254 Rot= 0.999979 0.005726 -0.002460 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386988829729E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091607 -0.000134484 -0.000126952 2 6 0.000120540 0.000082973 0.000063807 3 6 0.000499234 -0.000086185 0.000209487 4 6 0.000395521 0.000076800 0.000131078 5 6 -0.000058045 -0.000052664 -0.000014810 6 6 0.000079839 0.000012349 -0.000124757 7 1 0.000211070 0.000053099 0.000271007 8 1 -0.000001765 -0.000012243 -0.000024666 9 1 0.000022759 0.000002532 -0.000011723 10 6 0.000896324 0.000628248 0.001388511 11 6 0.000558431 -0.000323898 0.001382998 12 1 0.000000449 -0.000007551 -0.000016635 13 1 -0.000001623 -0.000001325 -0.000015692 14 1 0.000081618 -0.000063110 -0.000020914 15 16 -0.001740234 0.000001190 -0.001564298 16 8 -0.000159956 -0.000419852 -0.000114131 17 8 -0.001250193 0.000186355 -0.001500639 18 1 0.000166554 0.000089456 -0.000067204 19 1 0.000087871 -0.000031689 0.000155533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740234 RMS 0.000526143 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 = 0.000004697 at pt 19 Maximum DWI gradient std dev = 0.080111342 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # 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 3.059085 0.273370 -0.576885 2 6 0 2.183788 1.199216 -0.125836 3 6 0 0.936433 0.822271 0.538847 4 6 0 0.632801 -0.607462 0.670693 5 6 0 1.614994 -1.555843 0.140515 6 6 0 2.765840 -1.140735 -0.434667 7 1 0 0.157134 2.820765 0.635666 8 1 0 3.995455 0.551447 -1.055660 9 1 0 2.381167 2.266747 -0.231412 10 6 0 0.036145 1.777338 0.900080 11 6 0 -0.563222 -1.050656 1.152770 12 1 0 1.384906 -2.614940 0.250960 13 1 0 3.505423 -1.848469 -0.809310 14 1 0 -1.201359 -0.462462 1.803255 15 16 0 -1.949337 -0.164033 -0.598221 16 8 0 -3.209913 -0.656618 -0.151352 17 8 0 -1.435984 1.183123 -0.560911 18 1 0 -0.819860 1.598816 1.539609 19 1 0 -0.825315 -2.100461 1.173752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351584 0.000000 3 C 2.460041 1.462800 0.000000 4 C 2.866910 2.510798 1.467553 0.000000 5 C 2.438459 2.825742 2.504903 1.464657 0.000000 6 C 1.451176 2.430953 2.854444 2.460906 1.351886 7 H 4.047323 2.704928 2.147245 3.461246 4.639529 8 H 1.087814 2.136893 3.460261 3.953581 3.396778 9 H 2.133653 1.090746 2.183361 3.483053 3.916318 10 C 3.685310 2.449306 1.361309 2.468985 3.765608 11 C 4.226802 3.773966 2.476635 1.363557 2.454486 12 H 3.439554 3.915095 3.478278 2.184446 1.089414 13 H 2.180697 3.391495 3.943360 3.461570 2.135771 14 H 4.935372 4.235775 2.796323 2.160524 3.448483 15 S 5.027531 4.377706 3.254748 2.911049 3.897091 16 O 6.351873 5.704102 4.455970 3.929964 4.916657 17 O 4.586235 3.645860 2.639705 3.000485 4.159615 18 H 4.613303 3.457642 2.165436 2.780809 4.223488 19 H 4.877332 4.650967 3.471199 2.146675 2.705420 6 7 8 9 10 6 C 0.000000 7 H 4.862555 0.000000 8 H 2.181986 4.768971 0.000000 9 H 3.435145 2.450527 2.495508 0.000000 10 C 4.212830 1.083186 4.582996 2.649325 0.000000 11 C 3.689271 3.971675 5.312761 4.646563 2.901834 12 H 2.133153 5.585902 4.306765 5.005605 4.640325 13 H 1.090059 5.924588 2.461791 4.304988 5.301357 14 H 4.605108 3.740100 6.017331 4.941958 2.713641 15 S 4.818048 3.855997 6.005140 4.979608 3.155308 16 O 6.002021 4.903936 7.361692 6.309726 4.191246 17 O 4.803288 2.579088 5.490384 3.981639 2.157488 18 H 4.925459 1.806873 5.569529 3.718766 1.083334 19 H 4.050244 5.047099 5.936557 5.597189 3.981751 11 12 13 14 15 11 C 0.000000 12 H 2.656210 0.000000 13 H 4.586953 2.491634 0.000000 14 H 1.084583 3.705610 5.558805 0.000000 15 S 2.402787 4.224361 5.712818 2.532908 0.000000 16 O 2.976739 5.010912 6.851945 2.809355 1.425267 17 O 2.947573 4.800191 5.802564 2.890031 1.442134 18 H 2.689834 4.927205 6.009099 2.112799 2.992268 19 H 1.082232 2.449757 4.769835 1.794638 2.855358 16 17 18 19 16 O 0.000000 17 O 2.588283 0.000000 18 H 3.695765 2.228137 0.000000 19 H 3.086566 3.763495 3.717329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830239 0.6853006 0.5889732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5813892713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422614753154E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119176 -0.000099564 -0.000188190 2 6 0.000333194 0.000067009 0.000062893 3 6 0.000533339 0.000120530 0.000421759 4 6 0.000352572 0.000025163 0.000338134 5 6 0.000022580 -0.000080488 -0.000084788 6 6 0.000042655 -0.000074001 -0.000187592 7 1 0.000284364 0.000046921 0.000368093 8 1 -0.000001047 -0.000018468 -0.000038833 9 1 0.000038696 0.000001846 -0.000009089 10 6 0.001746272 0.000802595 0.002078918 11 6 0.001161539 -0.000416082 0.002056477 12 1 -0.000000545 -0.000007797 -0.000022913 13 1 -0.000004309 -0.000005095 -0.000028193 14 1 0.000065423 -0.000028117 -0.000001544 15 16 -0.002640300 0.000338798 -0.002439606 16 8 -0.000257405 -0.000713745 -0.000191841 17 8 -0.002050641 -0.000008479 -0.002295017 18 1 0.000129545 0.000087131 -0.000062800 19 1 0.000124893 -0.000038156 0.000224135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640300 RMS 0.000818270 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 = 0.000002070 at pt 14 Maximum DWI gradient std dev = 0.039383808 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.53846 # 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 3.059827 0.273230 -0.578222 2 6 0 2.187028 1.199410 -0.125608 3 6 0 0.939121 0.824599 0.542469 4 6 0 0.633988 -0.607988 0.673838 5 6 0 1.615801 -1.556429 0.139540 6 6 0 2.765721 -1.141795 -0.435970 7 1 0 0.180129 2.827656 0.663947 8 1 0 3.995551 0.549911 -1.059204 9 1 0 2.384689 2.266868 -0.231772 10 6 0 0.050867 1.782172 0.915086 11 6 0 -0.553102 -1.053405 1.167641 12 1 0 1.384747 -2.615466 0.249093 13 1 0 3.504936 -1.849120 -0.811971 14 1 0 -1.199986 -0.460188 1.804105 15 16 0 -1.956484 -0.162536 -0.605001 16 8 0 -3.211475 -0.660799 -0.152413 17 8 0 -1.447669 1.182108 -0.573471 18 1 0 -0.817610 1.602314 1.536491 19 1 0 -0.815453 -2.102919 1.191451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350722 0.000000 3 C 2.461169 1.464268 0.000000 4 C 2.868605 2.513511 1.470602 0.000000 5 C 2.438861 2.826880 2.507895 1.465937 0.000000 6 C 1.452250 2.431553 2.856661 2.461891 1.351092 7 H 4.044841 2.702263 2.145475 3.465507 4.642882 8 H 1.087876 2.136400 3.461585 3.955284 3.396596 9 H 2.133174 1.090782 2.183862 3.485668 3.917481 10 C 3.682489 2.446598 1.358229 2.472063 3.767857 11 C 4.226258 3.775709 2.478804 1.360669 2.452379 12 H 3.440191 3.916292 3.481192 2.184952 1.089472 13 H 2.181084 3.391388 3.945463 3.462712 2.135386 14 H 4.935524 4.236735 2.796102 2.159354 3.449808 15 S 5.035274 4.387870 3.267361 2.923081 3.906213 16 O 6.354758 5.710072 4.462815 3.933582 4.918331 17 O 4.598218 3.662227 2.658929 3.015547 4.170470 18 H 4.612266 3.457275 2.163106 2.781500 4.224999 19 H 4.878076 4.653484 3.474201 2.145605 2.704840 6 7 8 9 10 6 C 0.000000 7 H 4.863296 0.000000 8 H 2.182377 4.766006 0.000000 9 H 3.435966 2.444766 2.495488 0.000000 10 C 4.212525 1.082967 4.580046 2.645173 0.000000 11 C 3.687000 3.981704 5.312222 4.648998 2.910164 12 H 2.132630 5.590241 4.306687 5.006826 4.643491 13 H 1.090011 5.924939 2.461133 4.304990 5.300906 14 H 4.605362 3.743608 6.017677 4.942826 2.717198 15 S 4.825634 3.888005 6.011705 4.988695 3.181511 16 O 6.003218 4.933430 7.364055 6.316215 4.213138 17 O 4.813740 2.624644 5.501296 3.997553 2.195789 18 H 4.925545 1.805070 5.568815 3.717943 1.082933 19 H 4.049329 5.057669 5.937062 5.600135 3.990090 11 12 13 14 15 11 C 0.000000 12 H 2.653116 0.000000 13 H 4.584725 2.491655 0.000000 14 H 1.084182 3.707308 5.559611 0.000000 15 S 2.430101 4.232041 5.719660 2.542574 0.000000 16 O 2.993932 5.010707 6.852539 2.813236 1.424115 17 O 2.971403 4.808406 5.811499 2.900233 1.438038 18 H 2.694227 4.929244 6.009332 2.114651 2.999620 19 H 1.082070 2.447779 4.769053 1.794931 2.879979 16 17 18 19 16 O 0.000000 17 O 2.585461 0.000000 18 H 3.701982 2.241760 0.000000 19 H 3.102677 3.782334 3.721265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685989 0.6822999 0.5873746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1914591238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000414 0.000092 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470240354116E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154280 -0.000113784 -0.000238478 2 6 0.000471429 0.000048109 0.000110106 3 6 0.000627398 0.000190980 0.000555751 4 6 0.000397077 0.000034200 0.000456014 5 6 0.000058403 -0.000075357 -0.000106663 6 6 0.000030678 -0.000112487 -0.000254498 7 1 0.000329121 0.000044407 0.000427134 8 1 -0.000001284 -0.000022820 -0.000050454 9 1 0.000051410 0.000000183 -0.000003754 10 6 0.002114029 0.000856235 0.002418436 11 6 0.001454438 -0.000391089 0.002441418 12 1 -0.000003061 -0.000006202 -0.000027140 13 1 -0.000009150 -0.000008887 -0.000040712 14 1 0.000072282 -0.000012459 0.000022503 15 16 -0.003256885 0.000466935 -0.002987404 16 8 -0.000339132 -0.000963267 -0.000237176 17 8 -0.002431769 0.000011223 -0.002715730 18 1 0.000128823 0.000088792 -0.000042006 19 1 0.000151912 -0.000034713 0.000272653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256885 RMS 0.000985727 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 = 0.000001382 at pt 14 Maximum DWI gradient std dev = 0.021796087 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.80773 # 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 3.060715 0.272885 -0.579680 2 6 0 2.190518 1.199503 -0.125023 3 6 0 0.942296 0.826702 0.546273 4 6 0 0.635611 -0.608226 0.677113 5 6 0 1.616580 -1.556867 0.138668 6 6 0 2.765611 -1.142836 -0.437544 7 1 0 0.203147 2.833995 0.692416 8 1 0 3.995641 0.548273 -1.063072 9 1 0 2.388648 2.266855 -0.231662 10 6 0 0.065040 1.786619 0.929804 11 6 0 -0.543125 -1.055509 1.182575 12 1 0 1.384418 -2.615818 0.247195 13 1 0 3.504116 -1.849942 -0.815213 14 1 0 -1.197541 -0.457810 1.806334 15 16 0 -1.963985 -0.161076 -0.611977 16 8 0 -3.213158 -0.665522 -0.153522 17 8 0 -1.459150 1.181576 -0.585942 18 1 0 -0.814227 1.605971 1.534970 19 1 0 -0.805074 -2.104875 1.210186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350029 0.000000 3 C 2.462151 1.465496 0.000000 4 C 2.870020 2.515759 1.473157 0.000000 5 C 2.439168 2.827811 2.510419 1.467019 0.000000 6 C 1.453118 2.432068 2.858575 2.462756 1.350449 7 H 4.042674 2.699891 2.144044 3.469315 4.645869 8 H 1.087930 2.136002 3.462720 3.956708 3.396428 9 H 2.132770 1.090810 2.184298 3.487851 3.918429 10 C 3.680218 2.444385 1.355771 2.474811 3.769890 11 C 4.225853 3.777260 2.480740 1.358297 2.450598 12 H 3.440682 3.917272 3.483656 2.185398 1.089520 13 H 2.181392 3.391315 3.947276 3.463700 2.135081 14 H 4.935558 4.237425 2.795823 2.158289 3.450843 15 S 5.043509 4.398658 3.280810 2.935915 3.915628 16 O 6.357964 5.716542 4.470374 3.937799 4.919984 17 O 4.610308 3.678701 2.678579 3.030961 4.181417 18 H 4.611295 3.456774 2.161054 2.782197 4.226349 19 H 4.878698 4.655671 3.476812 2.144691 2.704233 6 7 8 9 10 6 C 0.000000 7 H 4.863971 0.000000 8 H 2.182683 4.763326 0.000000 9 H 3.436638 2.439669 2.495435 0.000000 10 C 4.212413 1.082784 4.577628 2.641738 0.000000 11 C 3.685125 3.990666 5.311821 4.651178 2.917439 12 H 2.132191 5.594111 4.306594 5.007821 4.646306 13 H 1.089965 5.925252 2.460582 4.304976 5.300651 14 H 4.605521 3.746828 6.017876 4.943479 2.720272 15 S 4.833565 3.920248 6.018621 4.998490 3.207421 16 O 6.004513 4.963201 7.366639 6.323383 4.234758 17 O 4.824263 2.669816 5.512120 4.013588 2.233097 18 H 4.925646 1.803605 5.568068 3.717011 1.082576 19 H 4.048497 5.067251 5.937488 5.602750 3.997429 11 12 13 14 15 11 C 0.000000 12 H 2.650457 0.000000 13 H 4.582842 2.491665 0.000000 14 H 1.083781 3.708696 5.560227 0.000000 15 S 2.457492 4.239780 5.726578 2.554157 0.000000 16 O 3.011033 5.010183 6.852916 2.819023 1.423054 17 O 2.995213 4.816658 5.820367 2.911875 1.434661 18 H 2.698361 4.931116 6.009557 2.116544 3.008950 19 H 1.081919 2.445872 4.768265 1.795062 2.905462 16 17 18 19 16 O 0.000000 17 O 2.583661 0.000000 18 H 3.710196 2.257057 0.000000 19 H 3.119344 3.801928 3.725043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542824 0.6791916 0.5857297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7957855133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523819048152E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182592 -0.000132413 -0.000271014 2 6 0.000571167 0.000025283 0.000166926 3 6 0.000703451 0.000221033 0.000642154 4 6 0.000441869 0.000057078 0.000535186 5 6 0.000077710 -0.000057364 -0.000108189 6 6 0.000016560 -0.000134859 -0.000314174 7 1 0.000341326 0.000033735 0.000445140 8 1 -0.000001241 -0.000025642 -0.000057784 9 1 0.000061531 -0.000001771 0.000004224 10 6 0.002241941 0.000824293 0.002521391 11 6 0.001584674 -0.000300792 0.002594246 12 1 -0.000005844 -0.000003615 -0.000028532 13 1 -0.000014983 -0.000012134 -0.000051936 14 1 0.000079367 0.000001457 0.000045704 15 16 -0.003610875 0.000539781 -0.003264712 16 8 -0.000383499 -0.001149233 -0.000266839 17 8 -0.002578959 0.000055437 -0.002874156 18 1 0.000127659 0.000085493 -0.000015314 19 1 0.000165553 -0.000025765 0.000297681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610875 RMS 0.001062698 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 = 0.000000928 at pt 33 Maximum DWI gradient std dev = 0.015090030 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.07700 # 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 3.061744 0.272357 -0.581246 2 6 0 2.194294 1.199502 -0.124082 3 6 0 0.945942 0.828631 0.550288 4 6 0 0.637642 -0.608200 0.680571 5 6 0 1.617336 -1.557170 0.137898 6 6 0 2.765466 -1.143877 -0.439409 7 1 0 0.225799 2.839682 0.720575 8 1 0 3.995753 0.546519 -1.067207 9 1 0 2.393103 2.266721 -0.230997 10 6 0 0.078730 1.790668 0.944211 11 6 0 -0.533281 -1.056941 1.197486 12 1 0 1.383923 -2.616000 0.245315 13 1 0 3.502921 -1.850936 -0.819084 14 1 0 -1.194165 -0.455175 1.809737 15 16 0 -1.971814 -0.159618 -0.619111 16 8 0 -3.214917 -0.670775 -0.154694 17 8 0 -1.470491 1.181415 -0.598298 18 1 0 -0.809836 1.609625 1.534954 19 1 0 -0.794397 -2.106240 1.229622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349469 0.000000 3 C 2.463012 1.466527 0.000000 4 C 2.871208 2.517622 1.475298 0.000000 5 C 2.439396 2.828561 2.512545 1.467938 0.000000 6 C 1.453828 2.432507 2.860236 2.463522 1.349925 7 H 4.040852 2.697890 2.142879 3.472622 4.648462 8 H 1.087978 2.135679 3.463701 3.957906 3.396270 9 H 2.132427 1.090831 2.184670 3.489666 3.919189 10 C 3.678405 2.442609 1.353790 2.477187 3.771667 11 C 4.225532 3.778590 2.482408 1.356329 2.449104 12 H 3.441060 3.918062 3.485731 2.185783 1.089560 13 H 2.181645 3.391268 3.948847 3.464561 2.134840 14 H 4.935470 4.237837 2.795430 2.157301 3.451663 15 S 5.052202 4.410070 3.295062 2.949518 3.925330 16 O 6.361440 5.723499 4.478613 3.942562 4.921583 17 O 4.622536 3.695384 2.698677 3.046712 4.192435 18 H 4.610393 3.456211 2.159230 2.782787 4.227472 19 H 4.879220 4.657544 3.479044 2.143902 2.703663 6 7 8 9 10 6 C 0.000000 7 H 4.864587 0.000000 8 H 2.182928 4.761020 0.000000 9 H 3.437188 2.435360 2.495362 0.000000 10 C 4.212423 1.082624 4.575673 2.638951 0.000000 11 C 3.683573 3.998414 5.311503 4.653065 2.923625 12 H 2.131820 5.597463 4.306495 5.008621 4.648732 13 H 1.089920 5.925536 2.460129 4.304955 5.300526 14 H 4.605610 3.749487 6.017927 4.943865 2.722720 15 S 4.841785 3.952223 6.025884 5.009017 3.233005 16 O 6.005820 4.992789 7.369413 6.331240 4.256103 17 O 4.834828 2.714163 5.522934 4.029908 2.269496 18 H 4.925714 1.802441 5.567326 3.716070 1.082267 19 H 4.047769 5.075636 5.937852 5.605029 4.003711 11 12 13 14 15 11 C 0.000000 12 H 2.648201 0.000000 13 H 4.581256 2.491670 0.000000 14 H 1.083393 3.709868 5.560707 0.000000 15 S 2.484872 4.247590 5.733521 2.567371 0.000000 16 O 3.027984 5.009316 6.852995 2.826466 1.422066 17 O 3.018847 4.824907 5.829128 2.924622 1.431827 18 H 2.702025 4.932713 6.009729 2.118163 3.020001 19 H 1.081778 2.444135 4.767527 1.795095 2.931461 16 17 18 19 16 O 0.000000 17 O 2.582715 0.000000 18 H 3.720155 2.273894 0.000000 19 H 3.136210 3.821920 3.728421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401594 0.6759896 0.5840463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3974349189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579367374002E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203839 -0.000150673 -0.000288813 2 6 0.000641402 0.000003946 0.000223445 3 6 0.000762554 0.000226607 0.000694341 4 6 0.000483250 0.000084674 0.000587778 5 6 0.000085904 -0.000035743 -0.000097233 6 6 -0.000000872 -0.000146773 -0.000365380 7 1 0.000331786 0.000022048 0.000434344 8 1 -0.000000820 -0.000027442 -0.000061441 9 1 0.000069625 -0.000003596 0.000013358 10 6 0.002222993 0.000747995 0.002478175 11 6 0.001606181 -0.000183275 0.002593029 12 1 -0.000008415 -0.000000866 -0.000027835 13 1 -0.000021175 -0.000014652 -0.000061660 14 1 0.000085390 0.000013402 0.000064388 15 16 -0.003773296 0.000574697 -0.003350973 16 8 -0.000397422 -0.001277841 -0.000286442 17 8 -0.002586038 0.000102941 -0.002864259 18 1 0.000126714 0.000078830 0.000011042 19 1 0.000168402 -0.000014280 0.000304136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773296 RMS 0.001080159 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 = 0.000000611 at pt 67 Maximum DWI gradient std dev = 0.011761385 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.34629 # 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 3.062911 0.271660 -0.582910 2 6 0 2.198391 1.199415 -0.122781 3 6 0 0.950059 0.830427 0.554536 4 6 0 0.640067 -0.607929 0.684258 5 6 0 1.618074 -1.557353 0.137237 6 6 0 2.765248 -1.144933 -0.441583 7 1 0 0.247789 2.844692 0.748005 8 1 0 3.995916 0.544632 -1.071554 9 1 0 2.398112 2.266477 -0.229710 10 6 0 0.091987 1.794327 0.958283 11 6 0 -0.523573 -1.057690 1.212296 12 1 0 1.383269 -2.616027 0.243495 13 1 0 3.501308 -1.852099 -0.823637 14 1 0 -1.189969 -0.452174 1.814138 15 16 0 -1.979946 -0.158143 -0.626369 16 8 0 -3.216714 -0.676547 -0.155945 17 8 0 -1.481761 1.181550 -0.610509 18 1 0 -0.804527 1.613160 1.536355 19 1 0 -0.783625 -2.106953 1.249437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349016 0.000000 3 C 2.463767 1.467394 0.000000 4 C 2.872205 2.519163 1.477089 0.000000 5 C 2.439560 2.829161 2.514335 1.468719 0.000000 6 C 1.454411 2.432885 2.861680 2.464201 1.349494 7 H 4.039398 2.696303 2.141932 3.475419 4.650668 8 H 1.088019 2.135417 3.464548 3.958913 3.396123 9 H 2.132136 1.090845 2.184981 3.491171 3.919795 10 C 3.676979 2.441220 1.352184 2.479176 3.773171 11 C 4.225257 3.779688 2.483793 1.354683 2.447869 12 H 3.441348 3.918696 3.487472 2.186110 1.089593 13 H 2.181855 3.391243 3.950212 3.465314 2.134648 14 H 4.935257 4.237970 2.794885 2.156367 3.452321 15 S 5.061326 4.422111 3.310097 2.963869 3.935306 16 O 6.365145 5.730942 4.487510 3.947836 4.923103 17 O 4.634944 3.712373 2.719259 3.062811 4.203533 18 H 4.609553 3.455638 2.157593 2.783192 4.228318 19 H 4.879665 4.659128 3.480912 2.143222 2.703184 6 7 8 9 10 6 C 0.000000 7 H 4.865165 0.000000 8 H 2.183125 4.759151 0.000000 9 H 3.437644 2.431902 2.495281 0.000000 10 C 4.212505 1.082477 4.574126 2.636753 0.000000 11 C 3.682292 4.004891 5.311232 4.654644 2.928727 12 H 2.131506 5.600294 4.306396 5.009259 4.650758 13 H 1.089877 5.925815 2.459760 4.304934 5.300483 14 H 4.605642 3.751415 6.017827 4.943957 2.724457 15 S 4.850234 3.983557 6.033491 5.020311 3.258247 16 O 6.007066 5.021855 7.372357 6.339803 4.277175 17 O 4.845426 2.757344 5.533821 4.046664 2.305057 18 H 4.925709 1.801537 5.566614 3.715199 1.082001 19 H 4.047164 5.082719 5.938174 5.606980 4.008922 11 12 13 14 15 11 C 0.000000 12 H 2.646324 0.000000 13 H 4.579931 2.491675 0.000000 14 H 1.083027 3.710893 5.561090 0.000000 15 S 2.512151 4.255475 5.740431 2.581975 0.000000 16 O 3.044727 5.008091 6.852704 2.835360 1.421139 17 O 3.042194 4.833147 5.837759 2.938216 1.429412 18 H 2.705067 4.933959 6.009808 2.119277 3.032574 19 H 1.081646 2.442643 4.766889 1.795075 2.957650 16 17 18 19 16 O 0.000000 17 O 2.582482 0.000000 18 H 3.731659 2.292152 0.000000 19 H 3.152947 3.842011 3.731219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262829 0.6727059 0.5823285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9984664631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634361352388E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217910 -0.000165226 -0.000294525 2 6 0.000689231 -0.000013931 0.000273506 3 6 0.000803827 0.000220075 0.000722170 4 6 0.000516516 0.000110258 0.000621966 5 6 0.000087568 -0.000015581 -0.000079620 6 6 -0.000021516 -0.000152385 -0.000406832 7 1 0.000309003 0.000012159 0.000404862 8 1 -0.000000089 -0.000028507 -0.000062159 9 1 0.000075965 -0.000005143 0.000022513 10 6 0.002122308 0.000654535 0.002348101 11 6 0.001559743 -0.000062989 0.002492409 12 1 -0.000010530 0.000001617 -0.000025702 13 1 -0.000027273 -0.000016360 -0.000069691 14 1 0.000089126 0.000023577 0.000077684 15 16 -0.003795939 0.000584063 -0.003306115 16 8 -0.000388262 -0.001355878 -0.000299149 17 8 -0.002515174 0.000142048 -0.002750064 18 1 0.000124495 0.000070111 0.000034072 19 1 0.000163091 -0.000002444 0.000296573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795939 RMS 0.001059529 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= -0.0000089387 Current lowest Hessian eigenvalue = 0.0000446131 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009896031 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.61557 # 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 3.064210 0.270806 -0.584657 2 6 0 2.202833 1.199254 -0.121122 3 6 0 0.954642 0.832124 0.559037 4 6 0 0.642877 -0.607436 0.688211 5 6 0 1.618794 -1.557432 0.136692 6 6 0 2.764924 -1.146016 -0.444079 7 1 0 0.268913 2.849052 0.774368 8 1 0 3.996152 0.542599 -1.076059 9 1 0 2.403723 2.266135 -0.227752 10 6 0 0.104862 1.797627 0.971992 11 6 0 -0.514012 -1.057771 1.226931 12 1 0 1.382462 -2.615912 0.241774 13 1 0 3.499238 -1.853425 -0.828911 14 1 0 -1.185057 -0.448746 1.819382 15 16 0 -1.988352 -0.156646 -0.633721 16 8 0 -3.218515 -0.682816 -0.157285 17 8 0 -1.493029 1.181928 -0.622549 18 1 0 -0.798388 1.616508 1.539066 19 1 0 -0.772946 -2.106984 1.269323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348648 0.000000 3 C 2.464425 1.468122 0.000000 4 C 2.873040 2.520439 1.478586 0.000000 5 C 2.439678 2.829645 2.515841 1.469381 0.000000 6 C 1.454894 2.433216 2.862936 2.464800 1.349138 7 H 4.038315 2.695140 2.141165 3.477726 4.652517 8 H 1.088055 2.135204 3.465278 3.959758 3.395987 9 H 2.131892 1.090854 2.185237 3.492417 3.920281 10 C 3.675878 2.440170 1.350871 2.480790 3.774406 11 C 4.225002 3.780563 2.484901 1.353297 2.446864 12 H 3.441570 3.919209 3.488931 2.186383 1.089621 13 H 2.182033 3.391236 3.951398 3.465971 2.134496 14 H 4.934919 4.237837 2.794174 2.155475 3.452855 15 S 5.070848 4.434777 3.325891 2.978939 3.945534 16 O 6.369040 5.738859 4.497043 3.953592 4.924524 17 O 4.647580 3.729762 2.740365 3.079286 4.214734 18 H 4.608771 3.455090 2.156114 2.783365 4.228867 19 H 4.880050 4.660451 3.482445 2.142636 2.702828 6 7 8 9 10 6 C 0.000000 7 H 4.865722 0.000000 8 H 2.183287 4.757743 0.000000 9 H 3.438028 2.429290 2.495202 0.000000 10 C 4.212627 1.082341 4.572936 2.635080 0.000000 11 C 3.681234 4.010119 5.310982 4.655925 2.932797 12 H 2.131242 5.602632 4.306304 5.009772 4.652398 13 H 1.089835 5.926111 2.459459 4.304919 5.300493 14 H 4.605626 3.752540 6.017580 4.943752 2.725464 15 S 4.858852 4.013998 6.041431 5.032395 3.283145 16 O 6.008190 5.050170 7.375446 6.349082 4.297988 17 O 4.856062 2.799128 5.544864 4.063994 2.339851 18 H 4.925606 1.800850 5.565947 3.714455 1.081775 19 H 4.046694 5.088491 5.938468 5.608621 4.013096 11 12 13 14 15 11 C 0.000000 12 H 2.644797 0.000000 13 H 4.578835 2.491685 0.000000 14 H 1.082687 3.711820 5.561403 0.000000 15 S 2.539238 4.263434 5.747243 2.597753 0.000000 16 O 3.061206 5.006506 6.851979 2.845515 1.420263 17 O 3.065175 4.841394 5.846254 2.952452 1.427323 18 H 2.707409 4.934820 6.009770 2.119756 3.046488 19 H 1.081522 2.441444 4.766386 1.795035 2.983723 16 17 18 19 16 O 0.000000 17 O 2.582836 0.000000 18 H 3.744531 2.311701 0.000000 19 H 3.169270 3.861947 3.733336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126848 0.6693524 0.5805786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6003252059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687270365876E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225446 -0.000175166 -0.000290828 2 6 0.000719228 -0.000028008 0.000314450 3 6 0.000828224 0.000207978 0.000732118 4 6 0.000539987 0.000130955 0.000641716 5 6 0.000085509 0.000001073 -0.000059118 6 6 -0.000043769 -0.000153949 -0.000437802 7 1 0.000279762 0.000005360 0.000365150 8 1 0.000000799 -0.000029016 -0.000060722 9 1 0.000080690 -0.000006427 0.000030885 10 6 0.001980686 0.000561165 0.002170917 11 6 0.001472697 0.000045440 0.002332102 12 1 -0.000012111 0.000003663 -0.000022704 13 1 -0.000032930 -0.000017261 -0.000075867 14 1 0.000090411 0.000031813 0.000085963 15 16 -0.003719320 0.000573601 -0.003175867 16 8 -0.000363489 -0.001391215 -0.000306539 17 8 -0.002404896 0.000170969 -0.002575552 18 1 0.000120801 0.000060812 0.000052341 19 1 0.000152274 0.000008213 0.000279355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719320 RMS 0.001015529 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008551897 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88486 # 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 3.065636 0.269806 -0.586472 2 6 0 2.207637 1.199027 -0.119107 3 6 0 0.959683 0.833750 0.563802 4 6 0 0.646057 -0.606739 0.692452 5 6 0 1.619500 -1.557423 0.136270 6 6 0 2.764467 -1.147132 -0.446901 7 1 0 0.289071 2.852834 0.799425 8 1 0 3.996479 0.540409 -1.080677 9 1 0 2.409969 2.265703 -0.225097 10 6 0 0.117405 1.800617 0.985314 11 6 0 -0.504617 -1.057218 1.241319 12 1 0 1.381515 -2.615672 0.240183 13 1 0 3.496687 -1.854906 -0.834927 14 1 0 -1.179528 -0.444873 1.825329 15 16 0 -1.996995 -0.155132 -0.641135 16 8 0 -3.220294 -0.689552 -0.158723 17 8 0 -1.504365 1.182511 -0.634388 18 1 0 -0.791504 1.619651 1.542953 19 1 0 -0.762515 -2.106337 1.289002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348349 0.000000 3 C 2.464996 1.468735 0.000000 4 C 2.873733 2.521498 1.479838 0.000000 5 C 2.439761 2.830042 2.517111 1.469942 0.000000 6 C 1.455299 2.433510 2.864028 2.465322 1.348844 7 H 4.037581 2.694378 2.140547 3.479588 4.654050 8 H 1.088087 2.135030 3.465904 3.960463 3.395864 9 H 2.131689 1.090858 2.185448 3.493452 3.920679 10 C 3.675046 2.439411 1.349792 2.482057 3.775394 11 C 4.224750 3.781232 2.485751 1.352122 2.446060 12 H 3.441745 3.919629 3.490155 2.186608 1.089645 13 H 2.182186 3.391246 3.952430 3.466540 2.134374 14 H 4.934467 4.237466 2.793304 2.154616 3.453294 15 S 5.080727 4.448054 3.342409 2.994683 3.955984 16 O 6.373088 5.747236 4.507182 3.959801 4.925832 17 O 4.660497 3.747631 2.762032 3.096165 4.226071 18 H 4.608044 3.454593 2.154770 2.783298 4.229125 19 H 4.880389 4.661545 3.483675 2.142134 2.702608 6 7 8 9 10 6 C 0.000000 7 H 4.866276 0.000000 8 H 2.183419 4.756781 0.000000 9 H 3.438358 2.427463 2.495129 0.000000 10 C 4.212767 1.082212 4.572052 2.633866 0.000000 11 C 3.680364 4.014189 5.310738 4.656929 2.935927 12 H 2.131022 5.604529 4.306223 5.010192 4.653687 13 H 1.089795 5.926443 2.459211 4.304912 5.300535 14 H 4.605572 3.752883 6.017200 4.943274 2.725782 15 S 4.867577 4.043410 6.049686 5.045281 3.307715 16 O 6.009142 5.077616 7.378659 6.359072 4.318564 17 O 4.866755 2.839403 5.556145 4.082013 2.373947 18 H 4.925397 1.800338 5.565338 3.713868 1.081585 19 H 4.046361 5.093024 5.938743 5.609981 4.016314 11 12 13 14 15 11 C 0.000000 12 H 2.643585 0.000000 13 H 4.577940 2.491703 0.000000 14 H 1.082376 3.712680 5.561667 0.000000 15 S 2.566044 4.271452 5.753896 2.614507 0.000000 16 O 3.077369 5.004568 6.850776 2.856756 1.419431 17 O 3.087743 4.849677 5.854625 2.967171 1.425489 18 H 2.709043 4.935299 6.009612 2.119565 3.061585 19 H 1.081405 2.440554 4.766035 1.794996 3.009413 16 17 18 19 16 O 0.000000 17 O 2.583658 0.000000 18 H 3.758608 2.332397 0.000000 19 H 3.184944 3.881532 3.734745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993820 0.6659414 0.5787975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2039733074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737237262558E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227456 -0.000180686 -0.000280186 2 6 0.000734709 -0.000038806 0.000345502 3 6 0.000837346 0.000193836 0.000728511 4 6 0.000553083 0.000146038 0.000648910 5 6 0.000081405 0.000013898 -0.000038429 6 6 -0.000065662 -0.000152701 -0.000457852 7 1 0.000248900 0.000001652 0.000321614 8 1 0.000001702 -0.000029081 -0.000057846 9 1 0.000083904 -0.000007529 0.000037985 10 6 0.001823716 0.000477724 0.001973236 11 6 0.001363703 0.000134572 0.002140485 12 1 -0.000013182 0.000005252 -0.000019316 13 1 -0.000037887 -0.000017429 -0.000080056 14 1 0.000089538 0.000037943 0.000090056 15 16 -0.003574910 0.000547259 -0.002994246 16 8 -0.000329359 -0.001391921 -0.000309457 17 8 -0.002278639 0.000190994 -0.002370639 18 1 0.000115888 0.000052142 0.000065429 19 1 0.000138290 0.000016842 0.000256299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574910 RMS 0.000958246 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007523739 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15416 # 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 3.067183 0.268668 -0.588338 2 6 0 2.212810 1.198739 -0.116741 3 6 0 0.965165 0.835326 0.568832 4 6 0 0.649587 -0.605859 0.696986 5 6 0 1.620189 -1.557340 0.135974 6 6 0 2.763859 -1.148286 -0.450039 7 1 0 0.308254 2.856134 0.823032 8 1 0 3.996908 0.538055 -1.085367 9 1 0 2.416869 2.265184 -0.221738 10 6 0 0.129669 1.803360 0.998227 11 6 0 -0.495405 -1.056080 1.255396 12 1 0 1.380435 -2.615320 0.238746 13 1 0 3.493642 -1.856530 -0.841675 14 1 0 -1.173473 -0.440573 1.831856 15 16 0 -2.005835 -0.153614 -0.648584 16 8 0 -3.222027 -0.696718 -0.160263 17 8 0 -1.515837 1.183275 -0.646000 18 1 0 -0.783960 1.622617 1.547864 19 1 0 -0.752454 -2.105049 1.308234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 C 2.465487 1.469251 0.000000 4 C 2.874304 2.522378 1.480887 0.000000 5 C 2.439820 2.830377 2.518188 1.470414 0.000000 6 C 1.455641 2.433776 2.864980 2.465773 1.348598 7 H 4.037157 2.693969 2.140051 3.481062 4.655317 8 H 1.088115 2.134887 3.466440 3.961045 3.395754 9 H 2.131521 1.090857 2.185621 3.494313 3.921013 10 C 3.674433 2.438893 1.348897 2.483022 3.776167 11 C 4.224494 3.781720 2.486373 1.351122 2.445426 12 H 3.441886 3.919983 3.491184 2.186792 1.089664 13 H 2.182318 3.391272 3.953329 3.467031 2.134277 14 H 4.933916 4.236896 2.792296 2.153787 3.453656 15 S 5.090920 4.461915 3.359605 3.011038 3.966615 16 O 6.377255 5.756050 4.517888 3.966425 4.927016 17 O 4.673747 3.766055 2.784288 3.113467 4.237584 18 H 4.607368 3.454159 2.153548 2.783012 4.229124 19 H 4.880691 4.662441 3.484642 2.141708 2.702520 6 7 8 9 10 6 C 0.000000 7 H 4.866836 0.000000 8 H 2.183528 4.756222 0.000000 9 H 3.438648 2.426319 2.495066 0.000000 10 C 4.212914 1.082090 4.571422 2.633036 0.000000 11 C 3.679649 4.017242 5.310491 4.657688 2.938240 12 H 2.130839 5.606049 4.306156 5.010545 4.654671 13 H 1.089757 5.926816 2.459003 4.304914 5.300599 14 H 4.605485 3.752535 6.016705 4.942562 2.725500 15 S 4.876348 4.071762 6.058226 5.058961 3.331983 16 O 6.009884 5.104166 7.381971 6.369755 4.338935 17 O 4.877538 2.878163 5.567738 4.100817 2.407421 18 H 4.925092 1.799966 5.564789 3.713446 1.081428 19 H 4.046155 5.096455 5.939003 5.611092 4.018694 11 12 13 14 15 11 C 0.000000 12 H 2.642647 0.000000 13 H 4.577218 2.491730 0.000000 14 H 1.082096 3.713486 5.561894 0.000000 15 S 2.592486 4.279506 5.760335 2.632063 0.000000 16 O 3.093169 5.002289 6.849065 2.868924 1.418641 17 O 3.109872 4.858034 5.862899 2.982259 1.423860 18 H 2.710022 4.935434 6.009346 2.118755 3.077720 19 H 1.081295 2.439958 4.765837 1.794970 3.034502 16 17 18 19 16 O 0.000000 17 O 2.584840 0.000000 18 H 3.773750 2.354083 0.000000 19 H 3.199793 3.900623 3.735493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863803 0.6624851 0.5769851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8100181791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783853869552E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225165 -0.000182400 -0.000264637 2 6 0.000738297 -0.000047094 0.000366836 3 6 0.000833144 0.000179520 0.000714320 4 6 0.000555916 0.000155884 0.000644609 5 6 0.000076095 0.000023403 -0.000019519 6 6 -0.000085400 -0.000149421 -0.000467029 7 1 0.000219482 0.000000380 0.000278665 8 1 0.000002522 -0.000028791 -0.000054096 9 1 0.000085717 -0.000008539 0.000043562 10 6 0.001666999 0.000408626 0.001772692 11 6 0.001245544 0.000202053 0.001937419 12 1 -0.000013829 0.000006439 -0.000015909 13 1 -0.000041944 -0.000016983 -0.000082179 14 1 0.000086913 0.000041979 0.000090933 15 16 -0.003387192 0.000508675 -0.002785932 16 8 -0.000290633 -0.001365812 -0.000308475 17 8 -0.002149987 0.000204092 -0.002155385 18 1 0.000110191 0.000044831 0.000073645 19 1 0.000123000 0.000023159 0.000230482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387192 RMS 0.000894546 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006719168 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.42345 # 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 3.068845 0.267400 -0.590237 2 6 0 2.218352 1.198393 -0.114038 3 6 0 0.971064 0.836871 0.574118 4 6 0 0.653436 -0.604811 0.701796 5 6 0 1.620861 -1.557191 0.135801 6 6 0 2.763091 -1.149479 -0.453470 7 1 0 0.326531 2.859061 0.845137 8 1 0 3.997446 0.535534 -1.090092 9 1 0 2.424424 2.264578 -0.217690 10 6 0 0.141710 1.805925 1.010718 11 6 0 -0.486397 -1.054423 1.269110 12 1 0 1.379229 -2.614868 0.237472 13 1 0 3.490111 -1.858285 -0.849109 14 1 0 -1.166982 -0.435890 1.838857 15 16 0 -2.014832 -0.152111 -0.656044 16 8 0 -3.223696 -0.704271 -0.161905 17 8 0 -1.527513 1.184206 -0.657359 18 1 0 -0.775830 1.625468 1.553638 19 1 0 -0.742847 -2.103174 1.326834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347907 0.000000 3 C 2.465909 1.469688 0.000000 4 C 2.874770 2.523112 1.481768 0.000000 5 C 2.439861 2.830665 2.519106 1.470813 0.000000 6 C 1.455932 2.434021 2.865813 2.466161 1.348392 7 H 4.036990 2.693849 2.139655 3.482215 4.656364 8 H 1.088141 2.134769 3.466899 3.961522 3.395655 9 H 2.131382 1.090853 2.185764 3.495032 3.921300 10 C 3.673994 2.438567 1.348152 2.483735 3.776760 11 C 4.224231 3.782056 2.486805 1.350264 2.444933 12 H 3.442001 3.920287 3.492053 2.186940 1.089680 13 H 2.182433 3.391309 3.954116 3.467453 2.134198 14 H 4.933290 4.236174 2.791188 2.152989 3.453952 15 S 5.101381 4.476323 3.377418 3.027923 3.977377 16 O 6.381512 5.765268 4.529113 3.973414 4.928066 17 O 4.687382 3.785089 2.807145 3.131201 4.249308 18 H 4.606743 3.453790 2.152437 2.782549 4.228914 19 H 4.880961 4.663170 3.485389 2.141348 2.702549 6 7 8 9 10 6 C 0.000000 7 H 4.867402 0.000000 8 H 2.183619 4.755997 0.000000 9 H 3.438906 2.425730 2.495011 0.000000 10 C 4.213063 1.081975 4.570995 2.632514 0.000000 11 C 3.679061 4.019448 5.310239 4.658242 2.939877 12 H 2.130690 5.607257 4.306103 5.010848 4.655403 13 H 1.089722 5.927230 2.458827 4.304925 5.300677 14 H 4.605372 3.751635 6.016122 4.941671 2.724743 15 S 4.885112 4.099106 6.067020 5.073414 3.355990 16 O 6.010394 5.129871 7.385360 6.381100 4.359139 17 O 4.888449 2.915495 5.579714 4.120475 2.440353 18 H 4.924711 1.799702 5.564300 3.713179 1.081299 19 H 4.046062 5.098958 5.939250 5.611989 4.020376 11 12 13 14 15 11 C 0.000000 12 H 2.641936 0.000000 13 H 4.576643 2.491766 0.000000 14 H 1.081847 3.714239 5.562094 0.000000 15 S 2.618491 4.287563 5.766515 2.650266 0.000000 16 O 3.108572 4.999681 6.846839 2.881866 1.417889 17 O 3.131560 4.866502 5.871121 2.997631 1.422400 18 H 2.710451 4.935284 6.008992 2.117439 3.094770 19 H 1.081192 2.439620 4.765777 1.794964 3.058823 16 17 18 19 16 O 0.000000 17 O 2.586283 0.000000 18 H 3.789831 2.376604 0.000000 19 H 3.213703 3.919131 3.735679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736793 0.6589955 0.5751414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4188112898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827003430669E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219861 -0.000181082 -0.000245743 2 6 0.000732207 -0.000053557 0.000379031 3 6 0.000817798 0.000165995 0.000691749 4 6 0.000549183 0.000161354 0.000629871 5 6 0.000069905 0.000030347 -0.000003758 6 6 -0.000101675 -0.000144654 -0.000465823 7 1 0.000193138 0.000000692 0.000239000 8 1 0.000003225 -0.000028225 -0.000049875 9 1 0.000086259 -0.000009514 0.000047534 10 6 0.001519414 0.000354482 0.001580596 11 6 0.001126750 0.000248919 0.001736287 12 1 -0.000014174 0.000007305 -0.000012772 13 1 -0.000044979 -0.000016067 -0.000082275 14 1 0.000083061 0.000044116 0.000089489 15 16 -0.003175064 0.000461607 -0.002568278 16 8 -0.000250682 -0.001320170 -0.000304089 17 8 -0.002026137 0.000212014 -0.001942881 18 1 0.000104148 0.000039157 0.000077746 19 1 0.000107762 0.000027281 0.000204193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175064 RMS 0.000829033 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006102622 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.69275 # 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 3.070619 0.266009 -0.592148 2 6 0 2.224251 1.197991 -0.111018 3 6 0 0.977348 0.838401 0.579638 4 6 0 0.657563 -0.603609 0.706851 5 6 0 1.621507 -1.556985 0.135742 6 6 0 2.762165 -1.150712 -0.457158 7 1 0 0.344023 2.861717 0.865766 8 1 0 3.998101 0.532847 -1.094817 9 1 0 2.432620 2.263884 -0.212993 10 6 0 0.153588 1.808381 1.022789 11 6 0 -0.477605 -1.052314 1.282419 12 1 0 1.377900 -2.614324 0.236360 13 1 0 3.486120 -1.860158 -0.857151 14 1 0 -1.160134 -0.430885 1.846241 15 16 0 -2.023942 -0.150642 -0.663493 16 8 0 -3.225286 -0.712166 -0.163643 17 8 0 -1.539450 1.185292 -0.668445 18 1 0 -0.767185 1.628283 1.560120 19 1 0 -0.733743 -2.100784 1.344665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347744 0.000000 3 C 2.466272 1.470061 0.000000 4 C 2.875148 2.523724 1.482510 0.000000 5 C 2.439889 2.830916 2.519892 1.471149 0.000000 6 C 1.456182 2.434249 2.866546 2.466493 1.348217 7 H 4.037020 2.693947 2.139341 3.483109 4.657234 8 H 1.088165 2.134671 3.467292 3.961911 3.395567 9 H 2.131268 1.090846 2.185883 3.495634 3.921551 10 C 3.673690 2.438388 1.347525 2.484251 3.777212 11 C 4.223964 3.782270 2.487085 1.349526 2.444552 12 H 3.442098 3.920552 3.492791 2.187058 1.089694 13 H 2.182534 3.391357 3.954810 3.467817 2.134135 14 H 4.932614 4.235347 2.790018 2.152224 3.454191 15 S 5.112068 4.491234 3.395780 3.045241 3.988217 16 O 6.385833 5.774853 4.540799 3.980711 4.928971 17 O 4.701451 3.804778 2.830604 3.149361 4.261274 18 H 4.606168 3.453483 2.151430 2.781962 4.228550 19 H 4.881201 4.663760 3.485958 2.141045 2.702668 6 7 8 9 10 6 C 0.000000 7 H 4.867969 0.000000 8 H 2.183693 4.756029 0.000000 9 H 3.439140 2.425564 2.494962 0.000000 10 C 4.213211 1.081868 4.570724 2.632228 0.000000 11 C 3.678576 4.020984 5.309984 4.658631 2.940985 12 H 2.130567 5.608215 4.306062 5.011114 4.655935 13 H 1.089688 5.927674 2.458675 4.304942 5.300766 14 H 4.605240 3.750341 6.015480 4.940660 2.723648 15 S 4.893826 4.125555 6.076035 5.088599 3.379787 16 O 6.010661 5.154832 7.388807 6.393060 4.379221 17 O 4.899536 2.951555 5.592133 4.141032 2.472831 18 H 4.924280 1.799520 5.563868 3.713041 1.081196 19 H 4.046057 5.100719 5.939481 5.612707 4.021509 11 12 13 14 15 11 C 0.000000 12 H 2.641404 0.000000 13 H 4.576187 2.491811 0.000000 14 H 1.081626 3.714935 5.562268 0.000000 15 S 2.644002 4.295579 5.772412 2.668983 0.000000 16 O 3.123548 4.996752 6.844108 2.895446 1.417176 17 O 3.152819 4.875109 5.879348 3.013231 1.421083 18 H 2.710456 4.934921 6.008579 2.115762 3.112630 19 H 1.081097 2.439489 4.765831 1.794979 3.082267 16 17 18 19 16 O 0.000000 17 O 2.587898 0.000000 18 H 3.806747 2.399821 0.000000 19 H 3.226614 3.937013 3.735435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612745 0.6554837 0.5732662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0305331934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866750532890E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212786 -0.000177515 -0.000224637 2 6 0.000718336 -0.000058658 0.000382855 3 6 0.000793625 0.000153698 0.000662627 4 6 0.000534129 0.000163415 0.000606095 5 6 0.000062890 0.000035428 0.000008038 6 6 -0.000113727 -0.000138822 -0.000455247 7 1 0.000170469 0.000001818 0.000203978 8 1 0.000003829 -0.000027459 -0.000045435 9 1 0.000085672 -0.000010475 0.000049930 10 6 0.001385292 0.000313577 0.001403670 11 6 0.001012783 0.000278186 0.001545560 12 1 -0.000014345 0.000007930 -0.000010113 13 1 -0.000046943 -0.000014838 -0.000080516 14 1 0.000078457 0.000044689 0.000086496 15 16 -0.002952823 0.000409801 -0.002352933 16 8 -0.000211699 -0.001261459 -0.000296809 17 8 -0.001910287 0.000216076 -0.001741260 18 1 0.000098111 0.000035035 0.000078710 19 1 0.000093444 0.000029575 0.000178989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952823 RMS 0.000764703 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005660321 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.96205 # 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 3.072502 0.264504 -0.594048 2 6 0 2.230490 1.197532 -0.107709 3 6 0 0.983979 0.839926 0.585362 4 6 0 0.661923 -0.602266 0.712105 5 6 0 1.622117 -1.556725 0.135778 6 6 0 2.761091 -1.151981 -0.461055 7 1 0 0.360881 2.864196 0.885008 8 1 0 3.998881 0.529995 -1.099504 9 1 0 2.441427 2.263098 -0.207707 10 6 0 0.165362 1.810792 1.034454 11 6 0 -0.469040 -1.049820 1.295300 12 1 0 1.376442 -2.613693 0.235387 13 1 0 3.481713 -1.862138 -0.865691 14 1 0 -1.153000 -0.425622 1.853935 15 16 0 -2.033129 -0.149228 -0.670915 16 8 0 -3.226784 -0.720360 -0.165471 17 8 0 -1.551700 1.186527 -0.679244 18 1 0 -0.758077 1.631142 1.567175 19 1 0 -0.725162 -2.097950 1.361648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466586 1.470380 0.000000 4 C 2.875451 2.524236 1.483139 0.000000 5 C 2.439905 2.831136 2.520572 1.471434 0.000000 6 C 1.456397 2.434461 2.867195 2.466779 1.348069 7 H 4.037189 2.694197 2.139090 3.483802 4.657961 8 H 1.088187 2.134589 3.467631 3.962226 3.395487 9 H 2.131173 1.090838 2.185985 3.496141 3.921773 10 C 3.673485 2.438315 1.346996 2.484619 3.777556 11 C 4.223695 3.782391 2.487251 1.348888 2.444255 12 H 3.442179 3.920784 3.493422 2.187153 1.089706 13 H 2.182624 3.391411 3.955424 3.468131 2.134084 14 H 4.931912 4.234463 2.788830 2.151493 3.454378 15 S 5.122944 4.506596 3.414615 3.062890 3.999078 16 O 6.390199 5.784763 4.552886 3.988249 4.929716 17 O 4.715998 3.825146 2.854650 3.167927 4.273501 18 H 4.605640 3.453229 2.150521 2.781305 4.228087 19 H 4.881413 4.664236 3.486388 2.140790 2.702851 6 7 8 9 10 6 C 0.000000 7 H 4.868528 0.000000 8 H 2.183755 4.756241 0.000000 9 H 3.439352 2.425699 2.494917 0.000000 10 C 4.213358 1.081767 4.570568 2.632113 0.000000 11 C 3.678174 4.022017 5.309729 4.658892 2.941701 12 H 2.130466 5.608978 4.306030 5.011349 4.656318 13 H 1.089655 5.928134 2.458543 4.304964 5.300863 14 H 4.605093 3.748807 6.014805 4.939584 2.722347 15 S 4.902459 4.151253 6.085243 5.104462 3.403428 16 O 6.010683 5.179178 7.392296 6.405578 4.399228 17 O 4.910844 2.986540 5.605052 4.162502 2.504949 18 H 4.923823 1.799400 5.563484 3.713004 1.081113 19 H 4.046117 5.101918 5.939693 5.613280 4.022233 11 12 13 14 15 11 C 0.000000 12 H 2.641008 0.000000 13 H 4.575827 2.491861 0.000000 14 H 1.081433 3.715566 5.562419 0.000000 15 S 2.668977 4.303504 5.778017 2.688101 0.000000 16 O 3.138080 4.993505 6.840898 2.909545 1.416502 17 O 3.173676 4.883875 5.887645 3.029023 1.419888 18 H 2.710169 4.934416 6.008133 2.113877 3.131217 19 H 1.081008 2.439508 4.765968 1.795013 3.104772 16 17 18 19 16 O 0.000000 17 O 2.589611 0.000000 18 H 3.824414 2.423617 0.000000 19 H 3.238512 3.954263 3.734897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491605 0.6519596 0.5713593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6452649393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903265599345E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205002 -0.000172411 -0.000202139 2 6 0.000698323 -0.000062650 0.000379208 3 6 0.000762898 0.000142754 0.000628606 4 6 0.000512394 0.000162946 0.000575077 5 6 0.000055044 0.000039155 0.000015613 6 6 -0.000121318 -0.000132286 -0.000436767 7 1 0.000151421 0.000003190 0.000174019 8 1 0.000004380 -0.000026563 -0.000040931 9 1 0.000084107 -0.000011405 0.000050859 10 6 0.001266002 0.000283102 0.001245298 11 6 0.000906849 0.000293681 0.001370045 12 1 -0.000014457 0.000008384 -0.000008052 13 1 -0.000047854 -0.000013446 -0.000077193 14 1 0.000073505 0.000044100 0.000082563 15 16 -0.002730937 0.000356714 -0.002147211 16 8 -0.000174914 -0.001195086 -0.000287197 17 8 -0.001803287 0.000217163 -0.001555140 18 1 0.000092328 0.000032160 0.000077533 19 1 0.000080513 0.000030497 0.000155808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730937 RMS 0.000703408 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005380942 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.23135 # 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 3.074498 0.262889 -0.595910 2 6 0 2.237044 1.197014 -0.104149 3 6 0 0.990917 0.841457 0.591250 4 6 0 0.666466 -0.600792 0.717502 5 6 0 1.622678 -1.556413 0.135885 6 6 0 2.759887 -1.153285 -0.465102 7 1 0 0.377258 2.866571 0.902992 8 1 0 3.999799 0.526983 -1.104110 9 1 0 2.450797 2.262217 -0.201915 10 6 0 0.177085 1.813208 1.045744 11 6 0 -0.460707 -1.047000 1.307738 12 1 0 1.374841 -2.612980 0.234518 13 1 0 3.476945 -1.864213 -0.874603 14 1 0 -1.145636 -0.420157 1.861880 15 16 0 -2.042358 -0.147885 -0.678296 16 8 0 -3.228178 -0.728812 -0.167380 17 8 0 -1.564303 1.187903 -0.689748 18 1 0 -0.748547 1.634116 1.574699 19 1 0 -0.717103 -2.094742 1.377748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466860 1.470657 0.000000 4 C 2.875693 2.524665 1.483674 0.000000 5 C 2.439911 2.831330 2.521162 1.471676 0.000000 6 C 1.456585 2.434658 2.867774 2.467025 1.347940 7 H 4.037447 2.694542 2.138889 3.484344 4.658574 8 H 1.088207 2.134518 3.467925 3.962480 3.395413 9 H 2.131091 1.090828 2.186074 3.496567 3.921967 10 C 3.673352 2.438315 1.346546 2.484881 3.777820 11 C 4.223430 3.782445 2.487335 1.348333 2.444020 12 H 3.442247 3.920988 3.493965 2.187228 1.089717 13 H 2.182704 3.391470 3.955971 3.468404 2.134042 14 H 4.931208 4.233560 2.787656 2.150801 3.454518 15 S 5.133979 4.522353 3.433847 3.080764 4.009904 16 O 6.394594 5.794951 4.565308 3.995956 4.930284 17 O 4.731060 3.846199 2.879259 3.186866 4.285999 18 H 4.605158 3.453019 2.149701 2.780623 4.227573 19 H 4.881596 4.664618 3.486714 2.140578 2.703071 6 7 8 9 10 6 C 0.000000 7 H 4.869070 0.000000 8 H 2.183807 4.756568 0.000000 9 H 3.439543 2.426031 2.494875 0.000000 10 C 4.213502 1.081675 4.570491 2.632114 0.000000 11 C 3.677838 4.022690 5.309477 4.659058 2.942143 12 H 2.130383 5.609590 4.306007 5.011557 4.656591 13 H 1.089625 5.928594 2.458428 4.304987 5.300965 14 H 4.604935 3.747165 6.014122 4.938492 2.720953 15 S 4.910992 4.176356 6.094622 5.120934 3.426970 16 O 6.010469 5.203042 7.395819 6.418583 4.419203 17 O 4.922423 3.020662 5.618518 4.184872 2.536803 18 H 4.923363 1.799325 5.563142 3.713040 1.081047 19 H 4.046220 5.102709 5.939883 5.613734 4.022669 11 12 13 14 15 11 C 0.000000 12 H 2.640707 0.000000 13 H 4.575539 2.491915 0.000000 14 H 1.081264 3.716125 5.562543 0.000000 15 S 2.693391 4.311285 5.783341 2.707533 0.000000 16 O 3.152160 4.989930 6.837249 2.924063 1.415868 17 O 3.194161 4.892806 5.896081 3.044987 1.418801 18 H 2.709705 4.933831 6.007676 2.111916 3.150470 19 H 1.080927 2.439625 4.766158 1.795065 3.126319 16 17 18 19 16 O 0.000000 17 O 2.591360 0.000000 18 H 3.842765 2.447914 0.000000 19 H 3.249413 3.970900 3.734188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373320 0.6484318 0.5694213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2630464583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936774415072E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197292 -0.000166379 -0.000178932 2 6 0.000673562 -0.000065647 0.000369149 3 6 0.000727705 0.000133134 0.000591282 4 6 0.000485802 0.000160648 0.000538853 5 6 0.000046417 0.000041872 0.000019201 6 6 -0.000124645 -0.000125351 -0.000412153 7 1 0.000135588 0.000004459 0.000148940 8 1 0.000004930 -0.000025595 -0.000036463 9 1 0.000081726 -0.000012263 0.000050488 10 6 0.001161166 0.000260064 0.001106482 11 6 0.000810524 0.000299184 0.001211946 12 1 -0.000014582 0.000008719 -0.000006619 13 1 -0.000047790 -0.000012020 -0.000072674 14 1 0.000068522 0.000042727 0.000078121 15 16 -0.002516643 0.000305193 -0.001955295 16 8 -0.000140934 -0.001125341 -0.000275810 17 8 -0.001704720 0.000215950 -0.001386683 18 1 0.000086937 0.000030161 0.000075065 19 1 0.000069142 0.000030486 0.000135102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516643 RMS 0.000646194 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005245676 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.50066 # 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 3.076611 0.261171 -0.597707 2 6 0 2.243882 1.196439 -0.100385 3 6 0 0.998123 0.842999 0.597260 4 6 0 0.671145 -0.599196 0.722984 5 6 0 1.623173 -1.556052 0.136033 6 6 0 2.758576 -1.154621 -0.469241 7 1 0 0.393298 2.868898 0.919871 8 1 0 4.000870 0.523813 -1.108588 9 1 0 2.460671 2.261238 -0.195717 10 6 0 0.188809 1.815665 1.056697 11 6 0 -0.452606 -1.043903 1.319735 12 1 0 1.373079 -2.612186 0.233706 13 1 0 3.471884 -1.866375 -0.883749 14 1 0 -1.138086 -0.414534 1.870030 15 16 0 -2.051602 -0.146624 -0.685626 16 8 0 -3.229458 -0.737489 -0.169357 17 8 0 -1.577286 1.189417 -0.699956 18 1 0 -0.738619 1.637255 1.582621 19 1 0 -0.709548 -2.091216 1.392965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467101 1.470899 0.000000 4 C 2.875886 2.525023 1.484132 0.000000 5 C 2.439908 2.831498 2.521679 1.471883 0.000000 6 C 1.456748 2.434841 2.868294 2.467238 1.347829 7 H 4.037754 2.694940 2.138728 3.484773 4.659096 8 H 1.088226 2.134458 3.468183 3.962686 3.395344 9 H 2.131020 1.090817 2.186152 3.496926 3.922137 10 C 3.673270 2.438361 1.346162 2.485069 3.778029 11 C 4.223171 3.782449 2.487365 1.347848 2.443830 12 H 3.442302 3.921165 3.494434 2.187289 1.089728 13 H 2.182776 3.391530 3.956462 3.468641 2.134007 14 H 4.930515 4.232668 2.786525 2.150148 3.454615 15 S 5.145152 4.538447 3.453400 3.098767 4.020644 16 O 6.399008 5.805367 4.578000 4.003761 4.930653 17 O 4.746667 3.867927 2.904394 3.206141 4.298769 18 H 4.604718 3.452846 2.148965 2.779951 4.227043 19 H 4.881751 4.664924 3.486962 2.140400 2.703307 6 7 8 9 10 6 C 0.000000 7 H 4.869587 0.000000 8 H 2.183850 4.756958 0.000000 9 H 3.439717 2.426483 2.494833 0.000000 10 C 4.213644 1.081590 4.570466 2.632192 0.000000 11 C 3.677552 4.023116 5.309232 4.659156 2.942403 12 H 2.130313 5.610087 4.305988 5.011738 4.656788 13 H 1.089595 5.929043 2.458328 4.305011 5.301069 14 H 4.604769 3.745513 6.013447 4.937420 2.719550 15 S 4.919420 4.201015 6.104163 5.137939 3.450465 16 O 6.010032 5.226548 7.399371 6.432000 4.439184 17 O 4.934313 3.054128 5.632569 4.208105 2.568484 18 H 4.922915 1.799283 5.562835 3.713126 1.080994 19 H 4.046345 5.103216 5.940049 5.614094 4.022914 11 12 13 14 15 11 C 0.000000 12 H 2.640473 0.000000 13 H 4.575306 2.491971 0.000000 14 H 1.081117 3.716609 5.562640 0.000000 15 S 2.717235 4.318866 5.788410 2.727208 0.000000 16 O 3.165784 4.986010 6.833207 2.938917 1.415274 17 O 3.214308 4.901894 5.904723 3.061109 1.417811 18 H 2.709156 4.933213 6.007224 2.109980 3.170346 19 H 1.080854 2.439801 4.766377 1.795132 3.146917 16 17 18 19 16 O 0.000000 17 O 2.593101 0.000000 18 H 3.861750 2.472667 0.000000 19 H 3.259352 3.986958 3.733405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257846 0.6449075 0.5674532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8839141352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967525432657E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190112 -0.000159904 -0.000155669 2 6 0.000645275 -0.000067699 0.000353902 3 6 0.000689849 0.000124680 0.000552134 4 6 0.000456129 0.000157063 0.000499507 5 6 0.000037213 0.000043778 0.000019444 6 6 -0.000124200 -0.000118270 -0.000383285 7 1 0.000122448 0.000005449 0.000128246 8 1 0.000005506 -0.000024600 -0.000032111 9 1 0.000078690 -0.000012998 0.000049033 10 6 0.001069428 0.000241889 0.000986601 11 6 0.000724283 0.000297882 0.001071634 12 1 -0.000014758 0.000008974 -0.000005771 13 1 -0.000046885 -0.000010653 -0.000067357 14 1 0.000063712 0.000040898 0.000073519 15 16 -0.002314588 0.000257379 -0.001779172 16 8 -0.000109857 -0.001055326 -0.000263220 17 8 -0.001613675 0.000212861 -0.001236378 18 1 0.000082007 0.000028694 0.000071955 19 1 0.000059311 0.000029904 0.000116987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314588 RMS 0.000593547 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.76997 # 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 3.078847 0.259355 -0.599412 2 6 0 2.250969 1.195807 -0.096467 3 6 0 1.005555 0.844557 0.603349 4 6 0 0.675914 -0.597487 0.728494 5 6 0 1.623589 -1.555640 0.136193 6 6 0 2.757185 -1.155987 -0.473410 7 1 0 0.409125 2.871214 0.935805 8 1 0 4.002114 0.520490 -1.112893 9 1 0 2.470981 2.260160 -0.189222 10 6 0 0.200573 1.818188 1.067363 11 6 0 -0.444733 -1.040571 1.331299 12 1 0 1.371134 -2.611313 0.232897 13 1 0 3.466597 -1.868614 -0.892998 14 1 0 -1.130385 -0.408787 1.878353 15 16 0 -2.060839 -0.145453 -0.692899 16 8 0 -3.230613 -0.746359 -0.171391 17 8 0 -1.590665 1.191062 -0.709875 18 1 0 -0.728311 1.640589 1.590901 19 1 0 -0.702476 -2.087418 1.407328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467314 1.471113 0.000000 4 C 2.876038 2.525323 1.484525 0.000000 5 C 2.439897 2.831642 2.522132 1.472062 0.000000 6 C 1.456892 2.435010 2.868762 2.467424 1.347731 7 H 4.038083 2.695359 2.138596 3.485117 4.659543 8 H 1.088244 2.134405 3.468410 3.962850 3.395279 9 H 2.130957 1.090805 2.186223 3.497229 3.922283 10 C 3.673222 2.438438 1.345831 2.485209 3.778196 11 C 4.222922 3.782421 2.487359 1.347423 2.443671 12 H 3.442347 3.921319 3.494842 2.187337 1.089738 13 H 2.182841 3.391591 3.956903 3.468848 2.133979 14 H 4.929844 4.231806 2.785452 2.149535 3.454673 15 S 5.156451 4.554821 3.473205 3.116811 4.031256 16 O 6.403432 5.815957 4.590899 4.011597 4.930803 17 O 4.762838 3.890301 2.930014 3.225708 4.311801 18 H 4.604317 3.452702 2.148306 2.779312 4.226522 19 H 4.881880 4.665169 3.487153 2.140251 2.703544 6 7 8 9 10 6 C 0.000000 7 H 4.870074 0.000000 8 H 2.183886 4.757377 0.000000 9 H 3.439874 2.426998 2.494792 0.000000 10 C 4.213782 1.081511 4.570475 2.632318 0.000000 11 C 3.677305 4.023376 5.308995 4.659205 2.942547 12 H 2.130253 5.610494 4.305972 5.011895 4.656933 13 H 1.089567 5.929471 2.458242 4.305035 5.301173 14 H 4.604595 3.743915 6.012790 4.936393 2.718192 15 S 4.927749 4.225362 6.113859 5.155391 3.473959 16 O 6.009387 5.249802 7.402950 6.445747 4.459198 17 O 4.946550 3.087124 5.647235 4.232141 2.600076 18 H 4.922489 1.799265 5.562557 3.713243 1.080953 19 H 4.046479 5.103531 5.940191 5.614378 4.023038 11 12 13 14 15 11 C 0.000000 12 H 2.640282 0.000000 13 H 4.575112 2.492028 0.000000 14 H 1.080989 3.717021 5.562708 0.000000 15 S 2.740513 4.326199 5.793261 2.747076 0.000000 16 O 3.178956 4.981724 6.828820 2.954042 1.414719 17 O 3.234151 4.911123 5.913632 3.077385 1.416907 18 H 2.708584 4.932597 6.006789 2.108135 3.190818 19 H 1.080787 2.440003 4.766607 1.795209 3.166597 16 17 18 19 16 O 0.000000 17 O 2.594801 0.000000 18 H 3.881329 2.497859 0.000000 19 H 3.268374 4.002482 3.732613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145142 0.6413926 0.5654566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079222782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995769388442E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183608 -0.000153343 -0.000133005 2 6 0.000614521 -0.000068852 0.000334785 3 6 0.000650807 0.000117201 0.000512531 4 6 0.000424976 0.000152562 0.000458965 5 6 0.000027727 0.000045016 0.000017216 6 6 -0.000120681 -0.000111231 -0.000351987 7 1 0.000111471 0.000006103 0.000111298 8 1 0.000006107 -0.000023610 -0.000027959 9 1 0.000075161 -0.000013564 0.000046737 10 6 0.000989059 0.000226643 0.000884039 11 6 0.000647866 0.000292197 0.000948406 12 1 -0.000014977 0.000009177 -0.000005396 13 1 -0.000045298 -0.000009408 -0.000061612 14 1 0.000059209 0.000038839 0.000068939 15 16 -0.002127322 0.000214633 -0.001619399 16 8 -0.000081558 -0.000987119 -0.000249940 17 8 -0.001529127 0.000208252 -0.001103619 18 1 0.000077542 0.000027497 0.000068637 19 1 0.000050907 0.000029005 0.000101365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127322 RMS 0.000545574 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 4.03929 # 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 3.081211 0.257446 -0.601001 2 6 0 2.258267 1.195118 -0.092446 3 6 0 1.013177 0.846134 0.609475 4 6 0 0.680734 -0.595672 0.733982 5 6 0 1.623910 -1.555182 0.136337 6 6 0 2.755739 -1.157379 -0.477556 7 1 0 0.424838 2.873542 0.950945 8 1 0 4.003544 0.517019 -1.116983 9 1 0 2.481654 2.258985 -0.182539 10 6 0 0.212411 1.820786 1.077789 11 6 0 -0.437080 -1.037034 1.342446 12 1 0 1.368987 -2.610361 0.232040 13 1 0 3.461151 -1.870925 -0.902227 14 1 0 -1.122555 -0.402937 1.886822 15 16 0 -2.070055 -0.144373 -0.700111 16 8 0 -3.231632 -0.755401 -0.173470 17 8 0 -1.604446 1.192832 -0.719514 18 1 0 -0.717630 1.644126 1.599522 19 1 0 -0.695858 -2.083387 1.420884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467503 1.471303 0.000000 4 C 2.876157 2.525574 1.484865 0.000000 5 C 2.439880 2.831766 2.522533 1.472216 0.000000 6 C 1.457018 2.435166 2.869185 2.467587 1.347645 7 H 4.038418 2.695781 2.138488 3.485398 4.659931 8 H 1.088262 2.134359 3.468612 3.962981 3.395215 9 H 2.130901 1.090794 2.186289 3.497483 3.922406 10 C 3.673198 2.438532 1.345545 2.485316 3.778335 11 C 4.222682 3.782369 2.487330 1.347048 2.443534 12 H 3.442381 3.921452 3.495199 2.187375 1.089747 13 H 2.182900 3.391650 3.957300 3.469030 2.133954 14 H 4.929201 4.230986 2.784447 2.148962 3.454698 15 S 5.167864 4.571418 3.493199 3.134826 4.041708 16 O 6.407857 5.826670 4.603946 4.019402 4.930712 17 O 4.779579 3.913282 2.956073 3.245527 4.325083 18 H 4.603953 3.452583 2.147715 2.778719 4.226026 19 H 4.881985 4.665364 3.487302 2.140126 2.703773 6 7 8 9 10 6 C 0.000000 7 H 4.870528 0.000000 8 H 2.183917 4.757801 0.000000 9 H 3.440015 2.427542 2.494751 0.000000 10 C 4.213916 1.081439 4.570506 2.632472 0.000000 11 C 3.677089 4.023529 5.308768 4.659219 2.942621 12 H 2.130203 5.610832 4.305957 5.012029 4.657040 13 H 1.089540 5.929874 2.458167 4.305057 5.301274 14 H 4.604414 3.742406 6.012159 4.935423 2.716912 15 S 4.935990 4.249504 6.123710 5.173205 3.497488 16 O 6.008549 5.272884 7.406554 6.459739 4.479265 17 O 4.959158 3.119811 5.662531 4.256904 2.631652 18 H 4.922091 1.799263 5.562307 3.713382 1.080921 19 H 4.046615 5.103719 5.940308 5.614600 4.023087 11 12 13 14 15 11 C 0.000000 12 H 2.640121 0.000000 13 H 4.574947 2.492083 0.000000 14 H 1.080879 3.717365 5.562746 0.000000 15 S 2.763239 4.333245 5.797936 2.767098 0.000000 16 O 3.191682 4.977048 6.824135 2.969383 1.414202 17 O 3.253725 4.920471 5.922859 3.093814 1.416080 18 H 2.708028 4.932002 6.006375 2.106412 3.211868 19 H 1.080728 2.440213 4.766834 1.795294 3.185406 16 17 18 19 16 O 0.000000 17 O 2.596441 0.000000 18 H 3.901466 2.523498 0.000000 19 H 3.276531 4.017517 3.731855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035161 0.6378918 0.5634335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1351500701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102174713545E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177674 -0.000146891 -0.000111628 2 6 0.000582250 -0.000069180 0.000313149 3 6 0.000611706 0.000110500 0.000473618 4 6 0.000393615 0.000147424 0.000418869 5 6 0.000018386 0.000045671 0.000013487 6 6 -0.000114903 -0.000104399 -0.000319868 7 1 0.000102201 0.000006437 0.000097442 8 1 0.000006712 -0.000022641 -0.000024073 9 1 0.000071303 -0.000013934 0.000043860 10 6 0.000918275 0.000213027 0.000796669 11 6 0.000580617 0.000283803 0.000840934 12 1 -0.000015205 0.000009343 -0.000005354 13 1 -0.000043205 -0.000008314 -0.000055753 14 1 0.000055075 0.000036686 0.000064493 15 16 -0.001955903 0.000177618 -0.001475666 16 8 -0.000055761 -0.000921927 -0.000236409 17 8 -0.001450111 0.000202423 -0.000987125 18 1 0.000073504 0.000026396 0.000065342 19 1 0.000043768 0.000027957 0.000088012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955903 RMS 0.000502142 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448998 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.30860 # 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 3.083707 0.255450 -0.602456 2 6 0 2.265740 1.194376 -0.088371 3 6 0 1.020955 0.847728 0.615604 4 6 0 0.685572 -0.593760 0.739408 5 6 0 1.624129 -1.554676 0.136444 6 6 0 2.754263 -1.158798 -0.481632 7 1 0 0.440510 2.875891 0.965433 8 1 0 4.005173 0.513405 -1.120826 9 1 0 2.492614 2.257716 -0.175773 10 6 0 0.224344 1.823460 1.088024 11 6 0 -0.429639 -1.033318 1.353197 12 1 0 1.366623 -2.609333 0.231096 13 1 0 3.455608 -1.873299 -0.911335 14 1 0 -1.114615 -0.397000 1.895417 15 16 0 -2.079238 -0.143379 -0.707261 16 8 0 -3.232503 -0.764591 -0.175582 17 8 0 -1.618624 1.194720 -0.728888 18 1 0 -0.706584 1.647863 1.608481 19 1 0 -0.689666 -2.079151 1.433687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467673 1.471474 0.000000 4 C 2.876248 2.525783 1.485159 0.000000 5 C 2.439856 2.831871 2.522887 1.472350 0.000000 6 C 1.457130 2.435310 2.869570 2.467730 1.347569 7 H 4.038747 2.696194 2.138397 3.485631 4.660269 8 H 1.088278 2.134318 3.468793 3.963084 3.395153 9 H 2.130849 1.090781 2.186350 3.497695 3.922510 10 C 3.673192 2.438637 1.345297 2.485401 3.778453 11 C 4.222452 3.782302 2.487288 1.346716 2.443413 12 H 3.442407 3.921565 3.495513 2.187407 1.089757 13 H 2.182954 3.391708 3.957660 3.469189 2.133934 14 H 4.928586 4.230212 2.783510 2.148428 3.454695 15 S 5.179386 4.588185 3.513326 3.152756 4.051977 16 O 6.412270 5.837451 4.617083 4.027121 4.930362 17 O 4.796887 3.936819 2.982522 3.265558 4.338597 18 H 4.603624 3.452487 2.147186 2.778175 4.225561 19 H 4.882067 4.665518 3.487421 2.140021 2.703990 6 7 8 9 10 6 C 0.000000 7 H 4.870951 0.000000 8 H 2.183943 4.758219 0.000000 9 H 3.440142 2.428091 2.494711 0.000000 10 C 4.214045 1.081373 4.570551 2.632643 0.000000 11 C 3.676898 4.023610 5.308550 4.659208 2.942651 12 H 2.130160 5.611116 4.305942 5.012142 4.657122 13 H 1.089514 5.930252 2.458102 4.305078 5.301371 14 H 4.604228 3.741003 6.011555 4.934516 2.715721 15 S 4.944160 4.273526 6.133715 5.191297 3.521079 16 O 6.007532 5.295852 7.410177 6.473894 4.499389 17 O 4.972155 3.152315 5.678459 4.282309 2.663272 18 H 4.921725 1.799274 5.562083 3.713536 1.080896 19 H 4.046745 5.103822 5.940404 5.614774 4.023092 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574802 2.492138 0.000000 14 H 1.080784 3.717650 5.562756 0.000000 15 S 2.785437 4.339977 5.802481 2.787248 0.000000 16 O 3.203971 4.971964 6.819193 2.984896 1.413721 17 O 3.273060 4.929918 5.932440 3.110398 1.415324 18 H 2.707508 4.931439 6.005988 2.104825 3.233479 19 H 1.080675 2.440419 4.767054 1.795384 3.203402 16 17 18 19 16 O 0.000000 17 O 2.598010 0.000000 18 H 3.922127 2.549598 0.000000 19 H 3.283875 4.032112 3.731148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927842 0.6344093 0.5613865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7657004302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104568276363E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172055 -0.000140663 -0.000092078 2 6 0.000549268 -0.000068796 0.000290203 3 6 0.000573392 0.000104396 0.000436343 4 6 0.000363082 0.000141821 0.000380529 5 6 0.000009572 0.000045829 0.000009152 6 6 -0.000107640 -0.000097855 -0.000288240 7 1 0.000094250 0.000006497 0.000086071 8 1 0.000007265 -0.000021699 -0.000020539 9 1 0.000067252 -0.000014103 0.000040628 10 6 0.000855413 0.000200248 0.000722177 11 6 0.000521658 0.000273758 0.000747602 12 1 -0.000015392 0.000009479 -0.000005497 13 1 -0.000040783 -0.000007373 -0.000050033 14 1 0.000051318 0.000034524 0.000060245 15 16 -0.001800242 0.000146453 -0.001347165 16 8 -0.000032193 -0.000860313 -0.000222993 17 8 -0.001375846 0.000195646 -0.000885242 18 1 0.000069845 0.000025298 0.000062175 19 1 0.000037728 0.000026852 0.000076661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800242 RMS 0.000462966 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632960 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.57792 # 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 3.086330 0.253371 -0.603768 2 6 0 2.273349 1.193582 -0.084286 3 6 0 1.028858 0.849339 0.621709 4 6 0 0.690403 -0.591761 0.744743 5 6 0 1.624239 -1.554127 0.136500 6 6 0 2.752779 -1.160240 -0.485599 7 1 0 0.456191 2.878263 0.979386 8 1 0 4.007003 0.509656 -1.124406 9 1 0 2.503792 2.256358 -0.169014 10 6 0 0.236386 1.826205 1.098112 11 6 0 -0.422397 -1.029446 1.363578 12 1 0 1.364037 -2.608232 0.230039 13 1 0 3.450019 -1.875732 -0.920242 14 1 0 -1.106580 -0.390990 1.904121 15 16 0 -2.088382 -0.142466 -0.714353 16 8 0 -3.233214 -0.773912 -0.177716 17 8 0 -1.633185 1.196720 -0.738012 18 1 0 -0.695180 1.651781 1.617778 19 1 0 -0.683868 -2.074735 1.445799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467825 1.471628 0.000000 4 C 2.876317 2.525956 1.485415 0.000000 5 C 2.439827 2.831960 2.523203 1.472467 0.000000 6 C 1.457229 2.435443 2.869920 2.467855 1.347500 7 H 4.039067 2.696593 2.138320 3.485825 4.660566 8 H 1.088294 2.134282 3.468955 3.963164 3.395092 9 H 2.130803 1.090769 2.186407 3.497873 3.922595 10 C 3.673198 2.438749 1.345080 2.485470 3.778556 11 C 4.222232 3.782223 2.487237 1.346421 2.443303 12 H 3.442426 3.921662 3.495789 2.187432 1.089766 13 H 2.183004 3.391764 3.957985 3.469328 2.133918 14 H 4.928002 4.229486 2.782641 2.147932 3.454670 15 S 5.191007 4.605074 3.533542 3.170563 4.062056 16 O 6.416656 5.848248 4.630258 4.034709 4.929739 17 O 4.814743 3.960855 3.009316 3.285769 4.352326 18 H 4.603329 3.452410 2.146713 2.777681 4.225132 19 H 4.882131 4.665640 3.487516 2.139933 2.704193 6 7 8 9 10 6 C 0.000000 7 H 4.871345 0.000000 8 H 2.183965 4.758624 0.000000 9 H 3.440257 2.428633 2.494671 0.000000 10 C 4.214170 1.081312 4.570606 2.632825 0.000000 11 C 3.676725 4.023644 5.308341 4.659177 2.942654 12 H 2.130123 5.611357 4.305928 5.012237 4.657186 13 H 1.089489 5.930604 2.458047 4.305097 5.301465 14 H 4.604037 3.739706 6.010979 4.933673 2.714620 15 S 4.952275 4.297488 6.143868 5.209588 3.544748 16 O 6.006343 5.318738 7.413806 6.488132 4.519566 17 O 4.985544 3.184734 5.695004 4.308267 2.694976 18 H 4.921391 1.799294 5.561884 3.713699 1.080876 19 H 4.046869 5.103868 5.940480 5.614906 4.023070 11 12 13 14 15 11 C 0.000000 12 H 2.639852 0.000000 13 H 4.574674 2.492192 0.000000 14 H 1.080703 3.717883 5.562740 0.000000 15 S 2.807141 4.346386 5.806934 2.807509 0.000000 16 O 3.215833 4.966459 6.814027 3.000541 1.413275 17 O 3.292188 4.939444 5.942401 3.127139 1.414631 18 H 2.707030 4.930913 6.005629 2.103368 3.255636 19 H 1.080628 2.440616 4.767261 1.795478 3.220650 16 17 18 19 16 O 0.000000 17 O 2.599503 0.000000 18 H 3.943273 2.576175 0.000000 19 H 3.290458 4.046313 3.730500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823101 0.6309485 0.5593187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3996893412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106778005701E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166429 -0.000134670 -0.000074799 2 6 0.000516254 -0.000067832 0.000266963 3 6 0.000536437 0.000098718 0.000401371 4 6 0.000334075 0.000135871 0.000344850 5 6 0.000001658 0.000045555 0.000004973 6 6 -0.000099627 -0.000091656 -0.000258089 7 1 0.000087313 0.000006338 0.000076661 8 1 0.000007718 -0.000020780 -0.000017404 9 1 0.000063133 -0.000014085 0.000037249 10 6 0.000799003 0.000187889 0.000658315 11 6 0.000470085 0.000262703 0.000666771 12 1 -0.000015486 0.000009590 -0.000005692 13 1 -0.000038190 -0.000006573 -0.000044623 14 1 0.000047920 0.000032394 0.000056226 15 16 -0.001659598 0.000120873 -0.001232823 16 8 -0.000010580 -0.000802402 -0.000209984 17 8 -0.001305668 0.000188179 -0.000796149 18 1 0.000066494 0.000024156 0.000059143 19 1 0.000032631 0.000025733 0.000067042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659598 RMS 0.000427681 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848879 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.84724 # 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 3.089075 0.251216 -0.604936 2 6 0 2.281060 1.192739 -0.080226 3 6 0 1.036860 0.850962 0.627768 4 6 0 0.695208 -0.589684 0.749969 5 6 0 1.624243 -1.553538 0.136503 6 6 0 2.751302 -1.161705 -0.489433 7 1 0 0.471911 2.880652 0.992900 8 1 0 4.009026 0.505781 -1.127720 9 1 0 2.515122 2.254918 -0.162336 10 6 0 0.248541 1.829010 1.108087 11 6 0 -0.415342 -1.025440 1.373616 12 1 0 1.361233 -2.607059 0.228859 13 1 0 3.444427 -1.878218 -0.928889 14 1 0 -1.098461 -0.384918 1.912921 15 16 0 -2.097483 -0.141622 -0.721393 16 8 0 -3.233754 -0.783345 -0.179864 17 8 0 -1.648110 1.198825 -0.746900 18 1 0 -0.683434 1.655860 1.627413 19 1 0 -0.678432 -2.070164 1.457283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471768 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832034 2.523486 1.472570 0.000000 6 C 1.457318 2.435566 2.870240 2.467965 1.347439 7 H 4.039376 2.696974 2.138254 3.485987 4.660829 8 H 1.088309 2.134250 3.469101 3.963225 3.395032 9 H 2.130760 1.090757 2.186462 3.498020 3.922665 10 C 3.673215 2.438865 1.344891 2.485526 3.778646 11 C 4.222020 3.782137 2.487180 1.346158 2.443204 12 H 3.442439 3.921745 3.496034 2.187452 1.089775 13 H 2.183050 3.391818 3.958280 3.469451 2.133904 14 H 4.927446 4.228806 2.781836 2.147472 3.454628 15 S 5.202717 4.622040 3.553810 3.188226 4.071945 16 O 6.420994 5.859011 4.643422 4.042132 4.928835 17 O 4.833119 3.985332 3.036410 3.306133 4.366256 18 H 4.603067 3.452353 2.146290 2.777234 4.224739 19 H 4.882178 4.665733 3.487592 2.139860 2.704381 6 7 8 9 10 6 C 0.000000 7 H 4.871712 0.000000 8 H 2.183984 4.759015 0.000000 9 H 3.440361 2.429161 2.494633 0.000000 10 C 4.214292 1.081255 4.570669 2.633013 0.000000 11 C 3.676569 4.023645 5.308140 4.659132 2.942640 12 H 2.130091 5.611562 4.305913 5.012316 4.657235 13 H 1.089465 5.930933 2.457999 4.305116 5.301556 14 H 4.603844 3.738510 6.010430 4.932890 2.713605 15 S 4.960352 4.321426 6.154160 5.228008 3.568503 16 O 6.004988 5.341554 7.417421 6.502378 4.539779 17 O 4.999322 3.217131 5.712138 4.334691 2.726792 18 H 4.921089 1.799318 5.561710 3.713870 1.080861 19 H 4.046984 5.103873 5.940539 5.615005 4.023031 11 12 13 14 15 11 C 0.000000 12 H 2.639736 0.000000 13 H 4.574558 2.492245 0.000000 14 H 1.080634 3.718073 5.562702 0.000000 15 S 2.828391 4.352479 5.811332 2.827870 0.000000 16 O 3.227282 4.960533 6.808662 3.016284 1.412860 17 O 3.311141 4.949040 5.952751 3.144042 1.413996 18 H 2.706594 4.930425 6.005299 2.102031 3.278317 19 H 1.080586 2.440802 4.767455 1.795574 3.237222 16 17 18 19 16 O 0.000000 17 O 2.600922 0.000000 18 H 3.964858 2.603236 0.000000 19 H 3.296334 4.060170 3.729909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720827 0.6275122 0.5572337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0372374230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108822105252E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160501 -0.000128859 -0.000060034 2 6 0.000483756 -0.000066435 0.000244211 3 6 0.000501187 0.000093331 0.000369070 4 6 0.000307069 0.000129652 0.000312413 5 6 -0.000005067 0.000044902 0.000001492 6 6 -0.000091454 -0.000085830 -0.000230069 7 1 0.000081158 0.000006020 0.000068776 8 1 0.000008024 -0.000019881 -0.000014702 9 1 0.000059043 -0.000013910 0.000033878 10 6 0.000747775 0.000175752 0.000603043 11 6 0.000425003 0.000251012 0.000596897 12 1 -0.000015453 0.000009665 -0.000005839 13 1 -0.000035560 -0.000005890 -0.000039635 14 1 0.000044851 0.000030309 0.000052447 15 16 -0.001532816 0.000100388 -0.001131442 16 8 0.000009296 -0.000748055 -0.000197601 17 8 -0.001239035 0.000180256 -0.000718014 18 1 0.000063382 0.000022955 0.000056211 19 1 0.000028340 0.000024618 0.000058898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532816 RMS 0.000395884 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096370 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.11656 # 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 3.091928 0.248990 -0.605967 2 6 0 2.288841 1.191851 -0.076218 3 6 0 1.044939 0.852593 0.633772 4 6 0 0.699978 -0.587541 0.755083 5 6 0 1.624145 -1.552912 0.136455 6 6 0 2.749844 -1.163189 -0.493117 7 1 0 0.487684 2.883051 1.006049 8 1 0 4.011225 0.501790 -1.130785 9 1 0 2.526546 2.253400 -0.155795 10 6 0 0.260806 1.831862 1.117975 11 6 0 -0.408459 -1.021318 1.383343 12 1 0 1.358226 -2.605821 0.227565 13 1 0 3.438860 -1.880749 -0.937243 14 1 0 -1.090268 -0.378798 1.921808 15 16 0 -2.106541 -0.140835 -0.728390 16 8 0 -3.234107 -0.792875 -0.182018 17 8 0 -1.663377 1.201029 -0.755564 18 1 0 -0.671365 1.660070 1.637377 19 1 0 -0.673325 -2.065459 1.468201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439760 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435681 2.870533 2.468062 1.347384 7 H 4.039673 2.697337 2.138196 3.486124 4.661062 8 H 1.088324 2.134221 3.469233 3.963269 3.394974 9 H 2.130721 1.090744 2.186513 3.498142 3.922722 10 C 3.673242 2.438983 1.344725 2.485572 3.778726 11 C 4.221817 3.782045 2.487119 1.345921 2.443113 12 H 3.442447 3.921816 3.496251 2.187469 1.089785 13 H 2.183093 3.391870 3.958549 3.469559 2.133893 14 H 4.926918 4.228171 2.781091 2.147044 3.454572 15 S 5.214501 4.639048 3.574102 3.205742 4.081658 16 O 6.425258 5.869693 4.656534 4.049364 4.927647 17 O 4.851977 4.010190 3.063762 3.326632 4.380376 18 H 4.602837 3.452312 2.145913 2.776829 4.224380 19 H 4.882210 4.665804 3.487654 2.139799 2.704556 6 7 8 9 10 6 C 0.000000 7 H 4.872056 0.000000 8 H 2.184000 4.759392 0.000000 9 H 3.440455 2.429672 2.494597 0.000000 10 C 4.214411 1.081202 4.570739 2.633204 0.000000 11 C 3.676426 4.023620 5.307947 4.659075 2.942613 12 H 2.130063 5.611737 4.305899 5.012381 4.657272 13 H 1.089442 5.931241 2.457957 4.305133 5.301644 14 H 4.603650 3.737406 6.009908 4.932165 2.712668 15 S 4.968404 4.345361 6.164572 5.246496 3.592342 16 O 6.003465 5.364295 7.420995 6.516564 4.560004 17 O 5.013475 3.249544 5.729820 4.361498 2.758727 18 H 4.920820 1.799347 5.561563 3.714047 1.080849 19 H 4.047091 5.103849 5.940581 5.615077 4.022980 11 12 13 14 15 11 C 0.000000 12 H 2.639630 0.000000 13 H 4.574451 2.492297 0.000000 14 H 1.080574 3.718227 5.562647 0.000000 15 S 2.849237 4.358281 5.815703 2.848330 0.000000 16 O 3.238338 4.954196 6.803112 3.032093 1.412475 17 O 3.329951 4.958703 5.963488 3.161112 1.413411 18 H 2.706196 4.929973 6.005000 2.100801 3.301490 19 H 1.080549 2.440977 4.767636 1.795669 3.253199 16 17 18 19 16 O 0.000000 17 O 2.602269 0.000000 18 H 3.986826 2.630774 0.000000 19 H 3.301561 4.073731 3.729369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620879 0.6241030 0.5551348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6784542673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110716602588E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154068 -0.000123174 -0.000047840 2 6 0.000452151 -0.000064742 0.000222467 3 6 0.000467832 0.000088114 0.000339587 4 6 0.000282315 0.000123209 0.000283471 5 6 -0.000010460 0.000043917 -0.000000962 6 6 -0.000083554 -0.000080371 -0.000204542 7 1 0.000075597 0.000005593 0.000062063 8 1 0.000008156 -0.000018992 -0.000012434 9 1 0.000055053 -0.000013613 0.000030628 10 6 0.000700676 0.000163783 0.000554585 11 6 0.000385623 0.000238899 0.000536591 12 1 -0.000015266 0.000009698 -0.000005872 13 1 -0.000032997 -0.000005299 -0.000035121 14 1 0.000042075 0.000028276 0.000048919 15 16 -0.001418591 0.000084402 -0.001041789 16 8 0.000027636 -0.000696992 -0.000186017 17 8 -0.001175495 0.000172083 -0.000649077 18 1 0.000060444 0.000021700 0.000053335 19 1 0.000024738 0.000023509 0.000052008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418591 RMS 0.000367171 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377809 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.38588 # 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 3.094872 0.246700 -0.606876 2 6 0 2.296663 1.190919 -0.072285 3 6 0 1.053075 0.854224 0.639715 4 6 0 0.704708 -0.585344 0.760090 5 6 0 1.623956 -1.552254 0.136370 6 6 0 2.748411 -1.164692 -0.496645 7 1 0 0.503506 2.885448 1.018886 8 1 0 4.013575 0.497695 -1.133628 9 1 0 2.538016 2.251812 -0.149432 10 6 0 0.273169 1.834744 1.127793 11 6 0 -0.401728 -1.017104 1.392794 12 1 0 1.355039 -2.604522 0.226179 13 1 0 3.433339 -1.883321 -0.945290 14 1 0 -1.082008 -0.372645 1.930776 15 16 0 -2.115557 -0.140090 -0.735358 16 8 0 -3.234264 -0.802482 -0.184174 17 8 0 -1.678959 1.203328 -0.764014 18 1 0 -0.659000 1.664385 1.647650 19 1 0 -0.668509 -2.060644 1.478621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347025 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486003 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457468 2.435788 2.870802 2.468147 1.347335 7 H 4.039959 2.697683 2.138145 3.486237 4.661271 8 H 1.088339 2.134197 3.469354 3.963299 3.394917 9 H 2.130685 1.090732 2.186562 3.498242 3.922768 10 C 3.673277 2.439103 1.344579 2.485610 3.778797 11 C 4.221622 3.781949 2.487056 1.345709 2.443028 12 H 3.442451 3.921876 3.496445 2.187482 1.089794 13 H 2.183134 3.391920 3.958794 3.469654 2.133884 14 H 4.926418 4.227577 2.780401 2.146649 3.454507 15 S 5.226345 4.656065 3.594400 3.223120 4.091219 16 O 6.429418 5.880248 4.669555 4.056387 4.926176 17 O 4.871273 4.035371 3.091333 3.347254 4.394676 18 H 4.602637 3.452287 2.145575 2.776461 4.224053 19 H 4.882230 4.665857 3.487703 2.139748 2.704717 6 7 8 9 10 6 C 0.000000 7 H 4.872378 0.000000 8 H 2.184014 4.759755 0.000000 9 H 3.440541 2.430163 2.494562 0.000000 10 C 4.214527 1.081154 4.570816 2.633397 0.000000 11 C 3.676294 4.023576 5.307760 4.659009 2.942575 12 H 2.130040 5.611886 4.305884 5.012434 4.657300 13 H 1.089420 5.931531 2.457922 4.305150 5.301731 14 H 4.603458 3.736384 6.009412 4.931492 2.711800 15 S 4.976442 4.369296 6.175082 5.265002 3.616257 16 O 6.001769 5.386938 7.424492 6.530630 4.580208 17 O 5.027983 3.281984 5.747998 4.388611 2.790775 18 H 4.920582 1.799377 5.561441 3.714227 1.080839 19 H 4.047190 5.103802 5.940610 5.615125 4.022920 11 12 13 14 15 11 C 0.000000 12 H 2.639531 0.000000 13 H 4.574354 2.492349 0.000000 14 H 1.080524 3.718350 5.562577 0.000000 15 S 2.869737 4.363830 5.820066 2.868898 0.000000 16 O 3.249023 4.947468 6.797385 3.047946 1.412116 17 O 3.348650 4.968436 5.974601 3.178354 1.412874 18 H 2.705831 4.929554 6.004730 2.099664 3.325119 19 H 1.080516 2.441140 4.767803 1.795763 3.268666 16 17 18 19 16 O 0.000000 17 O 2.603548 0.000000 18 H 4.009114 2.658762 0.000000 19 H 3.306199 4.087045 3.728874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523091 0.6207227 0.5530258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3234293085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112475451979E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147009 -0.000117550 -0.000038120 2 6 0.000421723 -0.000062874 0.000202055 3 6 0.000436418 0.000082991 0.000312859 4 6 0.000259867 0.000116565 0.000258047 5 6 -0.000014460 0.000042634 -0.000002262 6 6 -0.000076214 -0.000075275 -0.000181635 7 1 0.000070491 0.000005101 0.000056246 8 1 0.000008102 -0.000018106 -0.000010581 9 1 0.000051207 -0.000013228 0.000027569 10 6 0.000656844 0.000151991 0.000511445 11 6 0.000351267 0.000226496 0.000484639 12 1 -0.000014918 0.000009677 -0.000005754 13 1 -0.000030568 -0.000004773 -0.000031092 14 1 0.000039563 0.000026293 0.000045647 15 16 -0.001315602 0.000072328 -0.000962634 16 8 0.000044593 -0.000648905 -0.000175358 17 8 -0.001114670 0.000163824 -0.000587730 18 1 0.000057617 0.000020402 0.000050462 19 1 0.000021729 0.000022408 0.000046195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315602 RMS 0.000341157 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703286 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.65520 # 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 3.097887 0.244352 -0.607682 2 6 0 2.304501 1.189946 -0.068439 3 6 0 1.061253 0.855850 0.645597 4 6 0 0.709400 -0.583105 0.765003 5 6 0 1.623690 -1.551571 0.136263 6 6 0 2.747006 -1.166212 -0.500016 7 1 0 0.519366 2.887832 1.031444 8 1 0 4.016044 0.493508 -1.136286 9 1 0 2.549490 2.250158 -0.143272 10 6 0 0.285616 1.837643 1.137548 11 6 0 -0.395129 -1.012817 1.402009 12 1 0 1.351703 -2.603173 0.224733 13 1 0 3.427874 -1.885925 -0.953029 14 1 0 -1.073684 -0.366476 1.939827 15 16 0 -2.124535 -0.139373 -0.742314 16 8 0 -3.234209 -0.812153 -0.186330 17 8 0 -1.694831 1.205717 -0.772254 18 1 0 -0.646372 1.668774 1.658200 19 1 0 -0.663945 -2.055741 1.488611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472118 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524170 1.472810 0.000000 6 C 1.457532 2.435888 2.871050 2.468223 1.347290 7 H 4.040234 2.698011 2.138099 3.486331 4.661457 8 H 1.088352 2.134175 3.469465 3.963318 3.394861 9 H 2.130651 1.090719 2.186608 3.498324 3.922804 10 C 3.673319 2.439224 1.344450 2.485639 3.778860 11 C 4.221433 3.781850 2.486991 1.345516 2.442950 12 H 3.442451 3.921928 3.496616 2.187492 1.089802 13 H 2.183171 3.391968 3.959019 3.469737 2.133876 14 H 4.925944 4.227022 2.779760 2.146282 3.454435 15 S 5.238231 4.673067 3.614693 3.240383 4.100657 16 O 6.433443 5.890638 4.682449 4.063194 4.924428 17 O 4.890957 4.060821 3.119087 3.367991 4.409153 18 H 4.602465 3.452276 2.145272 2.776126 4.223754 19 H 4.882239 4.665893 3.487742 2.139706 2.704867 6 7 8 9 10 6 C 0.000000 7 H 4.872681 0.000000 8 H 2.184025 4.760105 0.000000 9 H 3.440620 2.430635 2.494530 0.000000 10 C 4.214641 1.081108 4.570898 2.633590 0.000000 11 C 3.676172 4.023515 5.307580 4.658935 2.942528 12 H 2.130020 5.612013 4.305869 5.012478 4.657318 13 H 1.089399 5.931805 2.457891 4.305165 5.301816 14 H 4.603268 3.735436 6.008941 4.930868 2.710993 15 S 4.984477 4.393222 6.185665 5.283485 3.640233 16 O 5.999891 5.409454 7.427875 6.544523 4.600352 17 O 5.042824 3.314439 5.766615 4.415964 2.822914 18 H 4.920371 1.799408 5.561342 3.714410 1.080831 19 H 4.047281 5.103737 5.940627 5.615155 4.022853 11 12 13 14 15 11 C 0.000000 12 H 2.639439 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080482 3.718449 5.562496 0.000000 15 S 2.889960 4.369178 5.824439 2.889592 0.000000 16 O 3.259365 4.940376 6.791477 3.063828 1.411782 17 O 3.367274 4.978252 5.986070 3.195778 1.412378 18 H 2.705492 4.929164 6.004489 2.098607 3.349154 19 H 1.080487 2.441292 4.767958 1.795856 3.283719 16 17 18 19 16 O 0.000000 17 O 2.604763 0.000000 18 H 4.031649 2.687154 0.000000 19 H 3.310316 4.100164 3.728415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427276 0.6173730 0.5509103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9722231922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114110715333E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139331 -0.000111938 -0.000030653 2 6 0.000392616 -0.000060929 0.000183118 3 6 0.000406902 0.000077884 0.000288684 4 6 0.000239693 0.000109748 0.000235984 5 6 -0.000017119 0.000041082 -0.000002425 6 6 -0.000069585 -0.000070527 -0.000161302 7 1 0.000065737 0.000004579 0.000051114 8 1 0.000007873 -0.000017219 -0.000009098 9 1 0.000047536 -0.000012790 0.000024742 10 6 0.000615590 0.000140436 0.000472417 11 6 0.000321356 0.000213887 0.000439996 12 1 -0.000014422 0.000009594 -0.000005483 13 1 -0.000028317 -0.000004292 -0.000027530 14 1 0.000037286 0.000024367 0.000042637 15 16 -0.001222629 0.000063546 -0.000892770 16 8 0.000060318 -0.000603475 -0.000165727 17 8 -0.001056252 0.000155662 -0.000532562 18 1 0.000054854 0.000019084 0.000047561 19 1 0.000019233 0.000021303 0.000041299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222629 RMS 0.000317494 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083384 at pt 71 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.92452 # 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 3.100952 0.241952 -0.608409 2 6 0 2.312333 1.188933 -0.064689 3 6 0 1.069459 0.857462 0.651419 4 6 0 0.714060 -0.580838 0.769842 5 6 0 1.623363 -1.550869 0.136156 6 6 0 2.745627 -1.167747 -0.503236 7 1 0 0.535240 2.890191 1.043738 8 1 0 4.018596 0.489242 -1.138803 9 1 0 2.560934 2.248444 -0.137329 10 6 0 0.298123 1.840541 1.147239 11 6 0 -0.388637 -1.008479 1.411034 12 1 0 1.348252 -2.601780 0.223265 13 1 0 3.422467 -1.888556 -0.960475 14 1 0 -1.065293 -0.360308 1.948969 15 16 0 -2.133481 -0.138667 -0.749277 16 8 0 -3.233931 -0.821872 -0.188488 17 8 0 -1.710966 1.208195 -0.780281 18 1 0 -0.633521 1.673211 1.668986 19 1 0 -0.659589 -2.050773 1.498245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524354 1.472872 0.000000 6 C 1.457590 2.435982 2.871278 2.468290 1.347249 7 H 4.040499 2.698324 2.138057 3.486407 4.661623 8 H 1.088366 2.134155 3.469566 3.963327 3.394807 9 H 2.130621 1.090707 2.186652 3.498391 3.922832 10 C 3.673368 2.439345 1.344336 2.485660 3.778916 11 C 4.221251 3.781748 2.486925 1.345341 2.442877 12 H 3.442449 3.921973 3.496769 2.187499 1.089811 13 H 2.183206 3.392015 3.959225 3.469812 2.133871 14 H 4.925494 4.226503 2.779166 2.145942 3.454359 15 S 5.250143 4.690037 3.634976 3.257564 4.110010 16 O 6.437298 5.900823 4.695187 4.069782 4.922412 17 O 4.910979 4.086488 3.146990 3.388845 4.423804 18 H 4.602317 3.452277 2.145002 2.775819 4.223481 19 H 4.882238 4.665917 3.487772 2.139670 2.705007 6 7 8 9 10 6 C 0.000000 7 H 4.872966 0.000000 8 H 2.184035 4.760442 0.000000 9 H 3.440692 2.431088 2.494498 0.000000 10 C 4.214752 1.081065 4.570986 2.633782 0.000000 11 C 3.676059 4.023441 5.307404 4.658856 2.942472 12 H 2.130003 5.612121 4.305855 5.012514 4.657329 13 H 1.089378 5.932063 2.457864 4.305180 5.301900 14 H 4.603084 3.734553 6.008493 4.930288 2.710242 15 S 4.992518 4.417120 6.196293 5.301915 3.664251 16 O 5.997817 5.431799 7.431101 6.558194 4.620392 17 O 5.057971 3.346879 5.785613 4.443493 2.855106 18 H 4.920187 1.799438 5.561264 3.714594 1.080825 19 H 4.047364 5.103657 5.940632 5.615170 4.022778 11 12 13 14 15 11 C 0.000000 12 H 2.639353 0.000000 13 H 4.574178 2.492448 0.000000 14 H 1.080446 3.718527 5.562409 0.000000 15 S 2.909982 4.374383 5.828831 2.910444 0.000000 16 O 3.269402 4.932951 6.785382 3.079733 1.411469 17 O 3.385861 4.988168 5.997872 3.213393 1.411919 18 H 2.705174 4.928801 6.004273 2.097621 3.373541 19 H 1.080461 2.441435 4.768102 1.795945 3.298463 16 17 18 19 16 O 0.000000 17 O 2.605919 0.000000 18 H 4.054353 2.715886 0.000000 19 H 3.313985 4.113142 3.727987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333233 0.6140548 0.5487915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6248635567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115632798267E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131111 -0.000106340 -0.000025120 2 6 0.000364909 -0.000058972 0.000165675 3 6 0.000379190 0.000072759 0.000266785 4 6 0.000221650 0.000102775 0.000216993 5 6 -0.000018559 0.000039283 -0.000001563 6 6 -0.000063706 -0.000066095 -0.000143396 7 1 0.000061254 0.000004052 0.000046502 8 1 0.000007489 -0.000016330 -0.000007937 9 1 0.000044049 -0.000012323 0.000022155 10 6 0.000576385 0.000129186 0.000436532 11 6 0.000295411 0.000201138 0.000401762 12 1 -0.000013796 0.000009442 -0.000005070 13 1 -0.000026261 -0.000003841 -0.000024396 14 1 0.000035227 0.000022497 0.000039900 15 16 -0.001138538 0.000057575 -0.000831071 16 8 0.000074904 -0.000560462 -0.000157181 17 8 -0.001000023 0.000147704 -0.000482389 18 1 0.000052116 0.000017762 0.000044621 19 1 0.000017186 0.000020190 0.000037199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138538 RMS 0.000295876 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 42 Maximum DWI gradient std dev = 0.007537359 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.19384 # 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 3.104043 0.239507 -0.609080 2 6 0 2.320141 1.187880 -0.061042 3 6 0 1.077682 0.859052 0.657187 4 6 0 0.718697 -0.578557 0.774633 5 6 0 1.622992 -1.550155 0.136071 6 6 0 2.744272 -1.169296 -0.506316 7 1 0 0.551098 2.892514 1.055768 8 1 0 4.021197 0.484910 -1.141221 9 1 0 2.572318 2.246673 -0.131609 10 6 0 0.310667 1.843425 1.156854 11 6 0 -0.382223 -1.004113 1.419917 12 1 0 1.344720 -2.600355 0.221818 13 1 0 3.417116 -1.891208 -0.967646 14 1 0 -1.056826 -0.354161 1.958220 15 16 0 -2.142402 -0.137953 -0.756270 16 8 0 -3.233417 -0.831626 -0.190650 17 8 0 -1.727338 1.210760 -0.788087 18 1 0 -0.620494 1.677669 1.679955 19 1 0 -0.655393 -2.045765 1.507600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876416 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 4.040753 2.698620 2.138019 3.486468 4.661771 8 H 1.088379 2.134138 3.469659 3.963328 3.394753 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 C 3.673421 2.439466 1.344236 2.485674 3.778965 11 C 4.221075 3.781646 2.486858 1.345182 2.442808 12 H 3.442445 3.922012 3.496905 2.187504 1.089820 13 H 2.183239 3.392060 3.959414 3.469878 2.133867 14 H 4.925069 4.226016 2.778614 2.145627 3.454281 15 S 5.262066 4.706959 3.655245 3.274704 4.119319 16 O 6.440948 5.910770 4.707737 4.076153 4.920137 17 O 4.931290 4.112324 3.175005 3.409815 4.438630 18 H 4.602191 3.452288 2.144759 2.775535 4.223228 19 H 4.882229 4.665929 3.487794 2.139641 2.705136 6 7 8 9 10 6 C 0.000000 7 H 4.873235 0.000000 8 H 2.184042 4.760767 0.000000 9 H 3.440758 2.431523 2.494469 0.000000 10 C 4.214861 1.081024 4.571077 2.633973 0.000000 11 C 3.675953 4.023356 5.307234 4.658772 2.942409 12 H 2.129989 5.612211 4.305840 5.012543 4.657331 13 H 1.089358 5.932306 2.457840 4.305194 5.301981 14 H 4.602904 3.733729 6.008069 4.929747 2.709540 15 S 5.000573 4.440963 6.206940 5.320266 3.688285 16 O 5.995534 5.453928 7.434129 6.571604 4.640279 17 O 5.073397 3.379256 5.804930 4.471144 2.887304 18 H 4.920024 1.799468 5.561205 3.714778 1.080819 19 H 4.047440 5.103564 5.940628 5.615171 4.022697 11 12 13 14 15 11 C 0.000000 12 H 2.639273 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080416 3.718589 5.562317 0.000000 15 S 2.929889 4.379510 5.833252 2.931498 0.000000 16 O 3.279174 4.925228 6.779088 3.095669 1.411177 17 O 3.404450 4.998205 6.009980 3.231218 1.411495 18 H 2.704875 4.928460 6.004079 2.096700 3.398217 19 H 1.080438 2.441569 4.768235 1.796032 3.313012 16 17 18 19 16 O 0.000000 17 O 2.607018 0.000000 18 H 4.077142 2.744875 0.000000 19 H 3.317287 4.126039 3.727584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240750 0.6107687 0.5466723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2813441787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117050718014E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122490 -0.000100749 -0.000021193 2 6 0.000338634 -0.000057060 0.000149694 3 6 0.000353162 0.000067586 0.000246821 4 6 0.000205571 0.000095659 0.000200767 5 6 -0.000018951 0.000037269 0.000000136 6 6 -0.000058544 -0.000061976 -0.000127675 7 1 0.000056988 0.000003548 0.000042290 8 1 0.000006981 -0.000015442 -0.000007041 9 1 0.000040752 -0.000011842 0.000019806 10 6 0.000538835 0.000118325 0.000403054 11 6 0.000273027 0.000188311 0.000369178 12 1 -0.000013064 0.000009222 -0.000004545 13 1 -0.000024403 -0.000003408 -0.000021651 14 1 0.000033373 0.000020682 0.000037425 15 16 -0.001062425 0.000053914 -0.000776465 16 8 0.000088485 -0.000519649 -0.000149778 17 8 -0.000945822 0.000140091 -0.000436252 18 1 0.000049375 0.000016452 0.000041640 19 1 0.000015535 0.000019066 0.000033788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062425 RMS 0.000276053 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069669 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.46317 # 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 3.107140 0.237022 -0.609715 2 6 0 2.327906 1.186789 -0.057499 3 6 0 1.085909 0.860609 0.662903 4 6 0 0.723324 -0.576277 0.779402 5 6 0 1.622595 -1.549438 0.136029 6 6 0 2.742937 -1.170858 -0.509264 7 1 0 0.566903 2.894791 1.067520 8 1 0 4.023811 0.480525 -1.143584 9 1 0 2.583620 2.244849 -0.126112 10 6 0 0.323217 1.846280 1.166375 11 6 0 -0.375854 -0.999743 1.428714 12 1 0 1.341146 -2.598908 0.220431 13 1 0 3.411816 -1.893874 -0.974569 14 1 0 -1.048268 -0.348056 1.967608 15 16 0 -2.151310 -0.137212 -0.763314 16 8 0 -3.232654 -0.841401 -0.192825 17 8 0 -1.743924 1.213416 -0.795659 18 1 0 -0.607339 1.682125 1.691044 19 1 0 -0.651303 -2.040742 1.516759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472976 0.000000 6 C 1.457691 2.436153 2.871685 2.468405 1.347179 7 H 4.040997 2.698902 2.137984 3.486515 4.661902 8 H 1.088391 2.134123 3.469745 3.963322 3.394702 9 H 2.130566 1.090683 2.186733 3.498486 3.922869 10 C 3.673478 2.439585 1.344146 2.485682 3.779007 11 C 4.220904 3.781543 2.486791 1.345036 2.442744 12 H 3.442439 3.922046 3.497026 2.187508 1.089828 13 H 2.183269 3.392103 3.959588 3.469937 2.133864 14 H 4.924666 4.225560 2.778100 2.145334 3.454202 15 S 5.273987 4.723826 3.675504 3.291850 4.128627 16 O 6.444361 5.920447 4.720073 4.082313 4.917612 17 O 4.951843 4.138283 3.203097 3.430908 4.453634 18 H 4.602084 3.452307 2.144540 2.775272 4.222994 19 H 4.882213 4.665933 3.487810 2.139616 2.705256 6 7 8 9 10 6 C 0.000000 7 H 4.873487 0.000000 8 H 2.184049 4.761079 0.000000 9 H 3.440820 2.431940 2.494441 0.000000 10 C 4.214965 1.080986 4.571170 2.634161 0.000000 11 C 3.675853 4.023263 5.307067 4.658685 2.942340 12 H 2.129977 5.612285 4.305827 5.012566 4.657326 13 H 1.089339 5.932535 2.457819 4.305208 5.302060 14 H 4.602731 3.732960 6.007666 4.929243 2.708884 15 S 5.008654 4.464715 6.217582 5.338521 3.712307 16 O 5.993026 5.475786 7.436916 6.584712 4.659965 17 O 5.089077 3.411507 5.824513 4.498865 2.919446 18 H 4.919880 1.799496 5.561161 3.714961 1.080814 19 H 4.047510 5.103462 5.940615 5.615162 4.022611 11 12 13 14 15 11 C 0.000000 12 H 2.639198 0.000000 13 H 4.574023 2.492544 0.000000 14 H 1.080390 3.718637 5.562222 0.000000 15 S 2.949778 4.384626 5.837710 2.952811 0.000000 16 O 3.288733 4.917240 6.772577 3.111655 1.410903 17 O 3.423087 5.008384 6.022368 3.249273 1.411101 18 H 2.704592 4.928137 6.003904 2.095839 3.423113 19 H 1.080418 2.441694 4.768357 1.796116 3.327489 16 17 18 19 16 O 0.000000 17 O 2.608064 0.000000 18 H 4.099929 2.774023 0.000000 19 H 3.320311 4.138918 3.727203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149618 0.6075151 0.5445554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9416309406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118372381003E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113646 -0.000095209 -0.000018508 2 6 0.000313775 -0.000055221 0.000135072 3 6 0.000328695 0.000062375 0.000228491 4 6 0.000191257 0.000088417 0.000186957 5 6 -0.000018479 0.000035066 0.000002449 6 6 -0.000054019 -0.000058152 -0.000113888 7 1 0.000052900 0.000003082 0.000038392 8 1 0.000006383 -0.000014558 -0.000006353 9 1 0.000037645 -0.000011361 0.000017683 10 6 0.000502679 0.000107928 0.000371448 11 6 0.000253862 0.000175472 0.000341552 12 1 -0.000012256 0.000008937 -0.000003937 13 1 -0.000022731 -0.000002989 -0.000019245 14 1 0.000031722 0.000018922 0.000035229 15 16 -0.000993454 0.000052155 -0.000728001 16 8 0.000101130 -0.000480883 -0.000143532 17 8 -0.000893604 0.000132920 -0.000393422 18 1 0.000046617 0.000015171 0.000038637 19 1 0.000014231 0.000017926 0.000030978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993454 RMS 0.000257821 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693180 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.73249 # 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 3.110224 0.234502 -0.610337 2 6 0 2.335614 1.185657 -0.054062 3 6 0 1.094129 0.862127 0.668567 4 6 0 0.727955 -0.574012 0.784176 5 6 0 1.622190 -1.548727 0.136052 6 6 0 2.741618 -1.172433 -0.512093 7 1 0 0.582611 2.897012 1.078967 8 1 0 4.026409 0.476098 -1.145926 9 1 0 2.594818 2.242973 -0.120838 10 6 0 0.335740 1.849093 1.175775 11 6 0 -0.369492 -0.995392 1.437484 12 1 0 1.337562 -2.597453 0.219142 13 1 0 3.406561 -1.896550 -0.981269 14 1 0 -1.039597 -0.342017 1.977169 15 16 0 -2.160214 -0.136425 -0.770436 16 8 0 -3.231628 -0.851189 -0.195021 17 8 0 -1.760700 1.216166 -0.802976 18 1 0 -0.594112 1.686555 1.702185 19 1 0 -0.647262 -2.035731 1.525811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472464 0.000000 4 C 2.876381 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871866 2.468453 1.347149 7 H 4.041229 2.699169 2.137951 3.486551 4.662017 8 H 1.088403 2.134110 3.469823 3.963310 3.394651 9 H 2.130542 1.090671 2.186770 3.498519 3.922880 10 C 3.673536 2.439702 1.344067 2.485683 3.779042 11 C 4.220739 3.781440 2.486724 1.344902 2.442684 12 H 3.442431 3.922075 3.497132 2.187509 1.089836 13 H 2.183297 3.392144 3.959747 3.469990 2.133862 14 H 4.924284 4.225132 2.777622 2.145062 3.454123 15 S 5.285899 4.740629 3.695752 3.309051 4.137982 16 O 6.447503 5.929823 4.732167 4.088270 4.914846 17 O 4.972592 4.164324 3.231227 3.452129 4.468819 18 H 4.601991 3.452332 2.144342 2.775025 4.222773 19 H 4.882190 4.665929 3.487820 2.139594 2.705367 6 7 8 9 10 6 C 0.000000 7 H 4.873722 0.000000 8 H 2.184053 4.761378 0.000000 9 H 3.440877 2.432340 2.494415 0.000000 10 C 4.215065 1.080949 4.571264 2.634347 0.000000 11 C 3.675759 4.023163 5.306905 4.658595 2.942267 12 H 2.129967 5.612343 4.305813 5.012584 4.657313 13 H 1.089321 5.932748 2.457801 4.305220 5.302134 14 H 4.602565 3.732242 6.007283 4.928770 2.708273 15 S 5.016773 4.488331 6.228200 5.356663 3.736282 16 O 5.990276 5.497315 7.439423 6.597485 4.679393 17 O 5.104987 3.443553 5.844309 4.526608 2.951459 18 H 4.919750 1.799522 5.561129 3.715143 1.080809 19 H 4.047572 5.103353 5.940594 5.615144 4.022521 11 12 13 14 15 11 C 0.000000 12 H 2.639127 0.000000 13 H 4.573951 2.492591 0.000000 14 H 1.080369 3.718674 5.562126 0.000000 15 S 2.969751 4.389801 5.842214 2.974455 0.000000 16 O 3.298134 4.909019 6.765834 3.127725 1.410644 17 O 3.441817 5.018728 6.035012 3.267587 1.410734 18 H 2.704322 4.927830 6.003745 2.095037 3.448157 19 H 1.080400 2.441811 4.768469 1.796196 3.342026 16 17 18 19 16 O 0.000000 17 O 2.609060 0.000000 18 H 4.122624 2.803217 0.000000 19 H 3.323154 4.151846 3.726842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059630 0.6042940 0.5424431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6056669065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119604849472E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104760 -0.000089756 -0.000016769 2 6 0.000290325 -0.000053473 0.000121725 3 6 0.000305687 0.000057121 0.000211531 4 6 0.000178506 0.000081091 0.000175218 5 6 -0.000017326 0.000032700 0.000005192 6 6 -0.000050044 -0.000054621 -0.000101797 7 1 0.000048972 0.000002667 0.000034748 8 1 0.000005729 -0.000013685 -0.000005823 9 1 0.000034721 -0.000010886 0.000015772 10 6 0.000467747 0.000098063 0.000341340 11 6 0.000237627 0.000162688 0.000318300 12 1 -0.000011400 0.000008595 -0.000003277 13 1 -0.000021228 -0.000002583 -0.000017130 14 1 0.000030261 0.000017220 0.000033291 15 16 -0.000930969 0.000051967 -0.000684805 16 8 0.000112934 -0.000444067 -0.000138449 17 8 -0.000843381 0.000126251 -0.000353388 18 1 0.000043837 0.000013936 0.000035629 19 1 0.000013239 0.000016771 0.000028692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930969 RMS 0.000241024 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416076 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.00182 # 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 3.113276 0.231950 -0.610961 2 6 0 2.343251 1.184484 -0.050733 3 6 0 1.102329 0.863594 0.674179 4 6 0 0.732604 -0.571780 0.788984 5 6 0 1.621792 -1.548031 0.136158 6 6 0 2.740313 -1.174022 -0.514812 7 1 0 0.598171 2.899169 1.090071 8 1 0 4.028963 0.471641 -1.148278 9 1 0 2.605891 2.241047 -0.115782 10 6 0 0.348197 1.851852 1.185021 11 6 0 -0.363098 -0.991085 1.446291 12 1 0 1.334002 -2.596001 0.217983 13 1 0 3.401344 -1.899231 -0.987771 14 1 0 -1.030783 -0.336069 1.986947 15 16 0 -2.169126 -0.135571 -0.777657 16 8 0 -3.230326 -0.860978 -0.197252 17 8 0 -1.777645 1.219015 -0.810013 18 1 0 -0.580869 1.690941 1.713302 19 1 0 -0.643205 -2.030761 1.534846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872033 2.468497 1.347121 7 H 4.041450 2.699422 2.137921 3.486576 4.662117 8 H 1.088414 2.134098 3.469894 3.963294 3.394602 9 H 2.130520 1.090659 2.186805 3.498543 3.922887 10 C 3.673594 2.439817 1.343997 2.485679 3.779069 11 C 4.220577 3.781337 2.486657 1.344779 2.442626 12 H 3.442423 3.922100 3.497226 2.187509 1.089844 13 H 2.183324 3.392182 3.959893 3.470038 2.133861 14 H 4.923921 4.224728 2.777177 2.144809 3.454045 15 S 5.297795 4.757364 3.715989 3.326361 4.147428 16 O 6.450344 5.938867 4.743990 4.094033 4.911848 17 O 4.993498 4.190403 3.259356 3.473483 4.484190 18 H 4.601909 3.452362 2.144163 2.774794 4.222564 19 H 4.882161 4.665917 3.487825 2.139576 2.705470 6 7 8 9 10 6 C 0.000000 7 H 4.873942 0.000000 8 H 2.184057 4.761663 0.000000 9 H 3.440929 2.432724 2.494390 0.000000 10 C 4.215159 1.080914 4.571357 2.634529 0.000000 11 C 3.675670 4.023059 5.306746 4.658503 2.942191 12 H 2.129959 5.612387 4.305800 5.012599 4.657292 13 H 1.089302 5.932946 2.457784 4.305231 5.302202 14 H 4.602405 3.731573 6.006918 4.928326 2.707705 15 S 5.024944 4.511762 6.238780 5.374680 3.760169 16 O 5.987267 5.518451 7.441613 6.609889 4.698505 17 O 5.121105 3.475304 5.864272 4.554327 2.983261 18 H 4.919631 1.799546 5.561105 3.715321 1.080805 19 H 4.047628 5.103239 5.940566 5.615117 4.022429 11 12 13 14 15 11 C 0.000000 12 H 2.639061 0.000000 13 H 4.573883 2.492636 0.000000 14 H 1.080351 3.718701 5.562030 0.000000 15 S 2.989914 4.395102 5.846775 2.996508 0.000000 16 O 3.307440 4.900593 6.758841 3.143922 1.410401 17 O 3.460692 5.029261 6.047891 3.286194 1.410393 18 H 2.704068 4.927534 6.003595 2.094295 3.473267 19 H 1.080383 2.441920 4.768571 1.796272 3.356762 16 17 18 19 16 O 0.000000 17 O 2.610006 0.000000 18 H 4.145133 2.832332 0.000000 19 H 3.325921 4.164896 3.726500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970591 0.6011056 0.5403373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2733848485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120754580518E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096016 -0.000084447 -0.000015682 2 6 0.000268259 -0.000051828 0.000109544 3 6 0.000284052 0.000051847 0.000195709 4 6 0.000167137 0.000073706 0.000165259 5 6 -0.000015656 0.000030209 0.000008182 6 6 -0.000046526 -0.000051376 -0.000091165 7 1 0.000045188 0.000002314 0.000031313 8 1 0.000005049 -0.000012831 -0.000005408 9 1 0.000031979 -0.000010421 0.000014050 10 6 0.000433959 0.000088789 0.000312512 11 6 0.000224055 0.000150041 0.000298881 12 1 -0.000010521 0.000008206 -0.000002600 13 1 -0.000019878 -0.000002190 -0.000015270 14 1 0.000028996 0.000015578 0.000031608 15 16 -0.000874414 0.000053033 -0.000646120 16 8 0.000123980 -0.000409119 -0.000134511 17 8 -0.000795239 0.000120132 -0.000315817 18 1 0.000041046 0.000012757 0.000032652 19 1 0.000012519 0.000015600 0.000026863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874414 RMS 0.000225547 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010250727 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.27114 # 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 3.116283 0.229371 -0.611600 2 6 0 2.350802 1.183269 -0.047512 3 6 0 1.110495 0.865001 0.679735 4 6 0 0.737285 -0.569595 0.793852 5 6 0 1.621419 -1.547361 0.136364 6 6 0 2.739019 -1.175625 -0.517432 7 1 0 0.613528 2.901255 1.100784 8 1 0 4.031451 0.467162 -1.150663 9 1 0 2.616821 2.239073 -0.110941 10 6 0 0.360549 1.854545 1.194071 11 6 0 -0.356626 -0.986850 1.455198 12 1 0 1.330495 -2.594568 0.216981 13 1 0 3.396160 -1.901913 -0.994099 14 1 0 -1.021791 -0.330238 1.996995 15 16 0 -2.178058 -0.134629 -0.785001 16 8 0 -3.228733 -0.870761 -0.199532 17 8 0 -1.794737 1.221973 -0.816741 18 1 0 -0.567673 1.695264 1.724318 19 1 0 -0.639066 -2.025861 1.543960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876330 2.526631 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872187 2.468537 1.347095 7 H 4.041659 2.699663 2.137893 3.486592 4.662202 8 H 1.088424 2.134088 3.469959 3.963273 3.394553 9 H 2.130499 1.090647 2.186838 3.498560 3.922890 10 C 3.673651 2.439928 1.343934 2.485671 3.779087 11 C 4.220420 3.781233 2.486592 1.344664 2.442572 12 H 3.442414 3.922121 3.497307 2.187508 1.089852 13 H 2.183348 3.392219 3.960025 3.470081 2.133860 14 H 4.923575 4.224347 2.776764 2.144573 3.453969 15 S 5.309671 4.774026 3.736214 3.343830 4.157013 16 O 6.452853 5.947551 4.755510 4.099611 4.908624 17 O 5.014525 4.216481 3.287437 3.494977 4.499749 18 H 4.601835 3.452393 2.144001 2.774576 4.222362 19 H 4.882125 4.665899 3.487826 2.139559 2.705565 6 7 8 9 10 6 C 0.000000 7 H 4.874145 0.000000 8 H 2.184059 4.761934 0.000000 9 H 3.440978 2.433093 2.494367 0.000000 10 C 4.215246 1.080881 4.571447 2.634707 0.000000 11 C 3.675585 4.022955 5.306589 4.658407 2.942117 12 H 2.129953 5.612416 4.305787 5.012609 4.657263 13 H 1.089284 5.933127 2.457768 4.305242 5.302264 14 H 4.602251 3.730953 6.006568 4.927906 2.707181 15 S 5.033181 4.534946 6.249309 5.392558 3.783922 16 O 5.983984 5.539124 7.443451 6.621889 4.717241 17 O 5.137413 3.506656 5.884362 4.581974 3.014759 18 H 4.919518 1.799568 5.561087 3.715496 1.080800 19 H 4.047677 5.103123 5.940529 5.615083 4.022338 11 12 13 14 15 11 C 0.000000 12 H 2.638999 0.000000 13 H 4.573817 2.492681 0.000000 14 H 1.080337 3.718721 5.561934 0.000000 15 S 3.010380 4.400593 5.851404 3.019059 0.000000 16 O 3.316716 4.891989 6.751579 3.160299 1.410171 17 O 3.479766 5.040004 6.060985 3.305135 1.410075 18 H 2.703831 4.927247 6.003453 2.093618 3.498361 19 H 1.080368 2.442021 4.768664 1.796345 3.371842 16 17 18 19 16 O 0.000000 17 O 2.610905 0.000000 18 H 4.167364 2.861236 0.000000 19 H 3.328723 4.178147 3.726177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882322 0.5979499 0.5382399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9447189590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121827624961E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087562 -0.000079342 -0.000015043 2 6 0.000247559 -0.000050279 0.000098448 3 6 0.000263735 0.000046585 0.000180880 4 6 0.000156971 0.000066307 0.000156828 5 6 -0.000013621 0.000027622 0.000011264 6 6 -0.000043380 -0.000048414 -0.000081793 7 1 0.000041547 0.000002029 0.000028065 8 1 0.000004372 -0.000012004 -0.000005070 9 1 0.000029414 -0.000009966 0.000012503 10 6 0.000401303 0.000080143 0.000284839 11 6 0.000212907 0.000137621 0.000282802 12 1 -0.000009639 0.000007778 -0.000001929 13 1 -0.000018663 -0.000001813 -0.000013629 14 1 0.000027918 0.000013994 0.000030159 15 16 -0.000823307 0.000055092 -0.000611265 16 8 0.000134345 -0.000375992 -0.000131690 17 8 -0.000749319 0.000114575 -0.000280534 18 1 0.000038256 0.000011644 0.000029736 19 1 0.000012042 0.000014417 0.000025430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823307 RMS 0.000211307 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011206678 at pt 95 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.54046 # 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 3.119230 0.226766 -0.612266 2 6 0 2.358254 1.182010 -0.044401 3 6 0 1.118611 0.866338 0.685227 4 6 0 0.742014 -0.567476 0.798805 5 6 0 1.621086 -1.546727 0.136684 6 6 0 2.737735 -1.177244 -0.519959 7 1 0 0.628620 2.903263 1.111049 8 1 0 4.033855 0.462673 -1.153096 9 1 0 2.627587 2.237050 -0.106312 10 6 0 0.372749 1.857161 1.202881 11 6 0 -0.350032 -0.982714 1.464272 12 1 0 1.327070 -2.593165 0.216161 13 1 0 3.391006 -1.904593 -1.000274 14 1 0 -1.012583 -0.324555 2.007371 15 16 0 -2.187022 -0.133575 -0.792487 16 8 0 -3.226835 -0.880527 -0.201878 17 8 0 -1.811957 1.225049 -0.823130 18 1 0 -0.554588 1.699506 1.735150 19 1 0 -0.634774 -2.021064 1.553247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472657 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439393 2.832351 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872328 2.468574 1.347071 7 H 4.041854 2.699890 2.137867 3.486600 4.662273 8 H 1.088433 2.134078 3.470018 3.963248 3.394506 9 H 2.130480 1.090635 2.186869 3.498570 3.922890 10 C 3.673705 2.440035 1.343877 2.485659 3.779098 11 C 4.220265 3.781129 2.486527 1.344558 2.442521 12 H 3.442404 3.922140 3.497377 2.187506 1.089860 13 H 2.183370 3.392254 3.960146 3.470119 2.133860 14 H 4.923244 4.223984 2.776378 2.144354 3.453894 15 S 5.321526 4.790608 3.756418 3.361507 4.166779 16 O 6.455003 5.955844 4.766696 4.105013 4.905180 17 O 5.035636 4.242514 3.315424 3.516615 4.515503 18 H 4.601767 3.452426 2.143852 2.774369 4.222165 19 H 4.882083 4.665874 3.487823 2.139544 2.705652 6 7 8 9 10 6 C 0.000000 7 H 4.874330 0.000000 8 H 2.184060 4.762190 0.000000 9 H 3.441024 2.433449 2.494346 0.000000 10 C 4.215324 1.080848 4.571534 2.634881 0.000000 11 C 3.675503 4.022853 5.306433 4.658308 2.942045 12 H 2.129948 5.612431 4.305775 5.012616 4.657226 13 H 1.089267 5.933291 2.457754 4.305251 5.302317 14 H 4.602103 3.730382 6.006231 4.927506 2.706702 15 S 5.041502 4.557815 6.259781 5.410284 3.807486 16 O 5.980411 5.559261 7.444906 6.633452 4.735535 17 O 5.153893 3.537495 5.904541 4.609504 3.045854 18 H 4.919410 1.799587 5.561072 3.715666 1.080795 19 H 4.047719 5.103009 5.940483 5.615040 4.022249 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.573753 2.492725 0.000000 14 H 1.080325 3.718736 5.561838 0.000000 15 S 3.031258 4.406336 5.856114 3.042200 0.000000 16 O 3.326033 4.883231 6.744032 3.176916 1.409953 17 O 3.499093 5.050978 6.074278 3.324456 1.409778 18 H 2.703613 4.926966 6.003314 2.093009 3.523347 19 H 1.080354 2.442116 4.768746 1.796416 3.387411 16 17 18 19 16 O 0.000000 17 O 2.611759 0.000000 18 H 4.189218 2.889789 0.000000 19 H 3.331677 4.191679 3.725877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794665 0.5948274 0.5361525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6196190326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122829775974E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079523 -0.000074476 -0.000014673 2 6 0.000228213 -0.000048831 0.000088352 3 6 0.000244677 0.000041370 0.000166918 4 6 0.000147847 0.000058945 0.000149721 5 6 -0.000011335 0.000024971 0.000014307 6 6 -0.000040545 -0.000045743 -0.000073497 7 1 0.000038052 0.000001813 0.000024988 8 1 0.000003721 -0.000011210 -0.000004778 9 1 0.000027022 -0.000009524 0.000011119 10 6 0.000369829 0.000072156 0.000258302 11 6 0.000203958 0.000125517 0.000269596 12 1 -0.000008775 0.000007324 -0.000001284 13 1 -0.000017569 -0.000001453 -0.000012178 14 1 0.000027021 0.000012475 0.000028916 15 16 -0.000777207 0.000057911 -0.000579647 16 8 0.000144088 -0.000344652 -0.000129932 17 8 -0.000705786 0.000109569 -0.000247481 18 1 0.000035490 0.000010606 0.000026915 19 1 0.000011774 0.000013232 0.000024339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777207 RMS 0.000198242 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012296343 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.80978 # 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 3.122108 0.224141 -0.612963 2 6 0 2.365591 1.180704 -0.041401 3 6 0 1.126659 0.867596 0.690644 4 6 0 0.746805 -0.565439 0.803864 5 6 0 1.620807 -1.546141 0.137130 6 6 0 2.736461 -1.178881 -0.522400 7 1 0 0.643381 2.905188 1.120804 8 1 0 4.036162 0.458181 -1.155585 9 1 0 2.638171 2.234980 -0.101892 10 6 0 0.384748 1.859691 1.211401 11 6 0 -0.343271 -0.978706 1.473577 12 1 0 1.323752 -2.591809 0.215539 13 1 0 3.385880 -1.907266 -1.006314 14 1 0 -1.003115 -0.319051 2.018132 15 16 0 -2.196027 -0.132389 -0.800130 16 8 0 -3.224619 -0.890266 -0.204307 17 8 0 -1.829282 1.228252 -0.829150 18 1 0 -0.541679 1.703651 1.745715 19 1 0 -0.630259 -2.016403 1.562801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457873 2.436503 2.872457 2.468607 1.347050 7 H 4.042036 2.700106 2.137843 3.486603 4.662328 8 H 1.088442 2.134070 3.470071 3.963220 3.394460 9 H 2.130462 1.090622 2.186898 3.498573 3.922886 10 C 3.673755 2.440138 1.343827 2.485644 3.779099 11 C 4.220112 3.781024 2.486465 1.344458 2.442473 12 H 3.442394 3.922156 3.497436 2.187503 1.089868 13 H 2.183390 3.392286 3.960254 3.470153 2.133860 14 H 4.922925 4.223638 2.776021 2.144148 3.453822 15 S 5.333358 4.807103 3.776588 3.379436 4.176765 16 O 6.456768 5.963716 4.777514 4.110247 4.901521 17 O 5.056802 4.268462 3.343267 3.538402 4.531453 18 H 4.601702 3.452460 2.143715 2.774175 4.221972 19 H 4.882033 4.665841 3.487817 2.139529 2.705731 6 7 8 9 10 6 C 0.000000 7 H 4.874497 0.000000 8 H 2.184060 4.762431 0.000000 9 H 3.441066 2.433793 2.494326 0.000000 10 C 4.215393 1.080816 4.571616 2.635051 0.000000 11 C 3.675424 4.022756 5.306276 4.658205 2.941979 12 H 2.129945 5.612431 4.305762 5.012620 4.657179 13 H 1.089249 5.933434 2.457741 4.305259 5.302360 14 H 4.601960 3.729861 6.005904 4.927122 2.706269 15 S 5.049922 4.580294 6.270191 5.427840 3.830802 16 O 5.976534 5.578782 7.445951 6.644544 4.753317 17 O 5.170531 3.567702 5.924779 4.636868 3.076442 18 H 4.919303 1.799603 5.561058 3.715832 1.080790 19 H 4.047753 5.102899 5.940427 5.614988 4.022166 11 12 13 14 15 11 C 0.000000 12 H 2.638887 0.000000 13 H 4.573691 2.492769 0.000000 14 H 1.080315 3.718747 5.561742 0.000000 15 S 3.052655 4.412389 5.860920 3.066020 0.000000 16 O 3.335459 4.874341 6.736186 3.193838 1.409746 17 O 3.518728 5.062200 6.087756 3.344206 1.409500 18 H 2.703418 4.926688 6.003175 2.092477 3.548132 19 H 1.080341 2.442205 4.768819 1.796483 3.403613 16 17 18 19 16 O 0.000000 17 O 2.612568 0.000000 18 H 4.210601 2.917851 0.000000 19 H 3.334901 4.205576 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707489 0.5917388 0.5340771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2980658363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123766662318E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071993 -0.000069908 -0.000014450 2 6 0.000210201 -0.000047470 0.000079197 3 6 0.000226862 0.000036230 0.000153774 4 6 0.000139633 0.000051673 0.000143734 5 6 -0.000008921 0.000022299 0.000017246 6 6 -0.000037963 -0.000043345 -0.000066141 7 1 0.000034711 0.000001663 0.000022079 8 1 0.000003110 -0.000010458 -0.000004524 9 1 0.000024800 -0.000009091 0.000009880 10 6 0.000339611 0.000064840 0.000232937 11 6 0.000196966 0.000113831 0.000258829 12 1 -0.000007940 0.000006852 -0.000000676 13 1 -0.000016583 -0.000001117 -0.000010897 14 1 0.000026300 0.000011021 0.000027857 15 16 -0.000735684 0.000061297 -0.000550734 16 8 0.000153254 -0.000315083 -0.000129171 17 8 -0.000664802 0.000105067 -0.000216674 18 1 0.000032767 0.000009645 0.000024208 19 1 0.000011684 0.000012053 0.000023526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735684 RMS 0.000186301 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013521724 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.07909 # 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 3.124909 0.221495 -0.613697 2 6 0 2.372798 1.179351 -0.038515 3 6 0 1.134619 0.868765 0.695975 4 6 0 0.751669 -0.563503 0.809051 5 6 0 1.620594 -1.545613 0.137711 6 6 0 2.735198 -1.180536 -0.524759 7 1 0 0.657739 2.907025 1.129981 8 1 0 4.038361 0.453697 -1.158133 9 1 0 2.648550 2.232864 -0.097679 10 6 0 0.396495 1.862123 1.219580 11 6 0 -0.336297 -0.974855 1.483172 12 1 0 1.320563 -2.590513 0.215129 13 1 0 3.380782 -1.909930 -1.012234 14 1 0 -0.993346 -0.313756 2.029337 15 16 0 -2.205080 -0.131049 -0.807940 16 8 0 -3.222072 -0.899968 -0.206839 17 8 0 -1.846694 1.231593 -0.834770 18 1 0 -0.529015 1.707685 1.755934 19 1 0 -0.625450 -2.011911 1.572710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457901 2.436562 2.872574 2.468637 1.347030 7 H 4.042204 2.700310 2.137821 3.486601 4.662369 8 H 1.088450 2.134062 3.470118 3.963187 3.394414 9 H 2.130445 1.090610 2.186925 3.498569 3.922880 10 C 3.673799 2.440236 1.343781 2.485628 3.779091 11 C 4.219959 3.780917 2.486405 1.344366 2.442428 12 H 3.442384 3.922169 3.497484 2.187499 1.089875 13 H 2.183409 3.392317 3.960350 3.470184 2.133860 14 H 4.922615 4.223305 2.775688 2.143956 3.453752 15 S 5.345166 4.823498 3.796706 3.397652 4.187007 16 O 6.458124 5.971136 4.787927 4.115319 4.897651 17 O 5.077992 4.294283 3.370913 3.560338 4.547602 18 H 4.601637 3.452492 2.143589 2.773992 4.221778 19 H 4.881974 4.665800 3.487808 2.139513 2.705803 6 7 8 9 10 6 C 0.000000 7 H 4.874645 0.000000 8 H 2.184059 4.762657 0.000000 9 H 3.441106 2.434126 2.494309 0.000000 10 C 4.215451 1.080785 4.571692 2.635217 0.000000 11 C 3.675347 4.022667 5.306118 4.658096 2.941923 12 H 2.129944 5.612416 4.305751 5.012620 4.657123 13 H 1.089231 5.933557 2.457728 4.305266 5.302390 14 H 4.601821 3.729391 6.005583 4.926751 2.705885 15 S 5.058455 4.602301 6.280535 5.445207 3.853799 16 O 5.972341 5.597608 7.446560 6.655130 4.770518 17 O 5.187312 3.597152 5.945045 4.664018 3.106416 18 H 4.919194 1.799616 5.561043 3.715994 1.080785 19 H 4.047779 5.102795 5.940359 5.614926 4.022091 11 12 13 14 15 11 C 0.000000 12 H 2.638838 0.000000 13 H 4.573630 2.492812 0.000000 14 H 1.080306 3.718756 5.561647 0.000000 15 S 3.074663 4.418800 5.865834 3.090602 0.000000 16 O 3.345062 4.865340 6.728028 3.211128 1.409550 17 O 3.538724 5.073687 6.101406 3.364434 1.409239 18 H 2.703250 4.926411 6.003032 2.092027 3.572616 19 H 1.080329 2.442289 4.768881 1.796548 3.420580 16 17 18 19 16 O 0.000000 17 O 2.613334 0.000000 18 H 4.231416 2.945282 0.000000 19 H 3.338511 4.219919 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620695 0.5886855 0.5320156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9800849702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124643782455E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065030 -0.000065659 -0.000014295 2 6 0.000193507 -0.000046195 0.000070928 3 6 0.000210250 0.000031221 0.000141409 4 6 0.000132165 0.000044555 0.000138721 5 6 -0.000006462 0.000019637 0.000019997 6 6 -0.000035607 -0.000041227 -0.000059593 7 1 0.000031533 0.000001571 0.000019337 8 1 0.000002553 -0.000009750 -0.000004289 9 1 0.000022746 -0.000008670 0.000008776 10 6 0.000310759 0.000058182 0.000208811 11 6 0.000191696 0.000102666 0.000250055 12 1 -0.000007145 0.000006372 -0.000000117 13 1 -0.000015690 -0.000000807 -0.000009756 14 1 0.000025742 0.000009639 0.000026944 15 16 -0.000698301 0.000065071 -0.000524055 16 8 0.000161873 -0.000287259 -0.000129306 17 8 -0.000626508 0.000100999 -0.000188158 18 1 0.000030112 0.000008762 0.000021644 19 1 0.000011746 0.000010892 0.000022944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698301 RMS 0.000175435 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014888348 at pt 143 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.34840 # 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 3.127623 0.218833 -0.614467 2 6 0 2.379861 1.177948 -0.035745 3 6 0 1.142471 0.869836 0.701205 4 6 0 0.756617 -0.561683 0.814378 5 6 0 1.620460 -1.545155 0.138435 6 6 0 2.733949 -1.182213 -0.527039 7 1 0 0.671625 2.908771 1.138517 8 1 0 4.040447 0.449227 -1.160738 9 1 0 2.658705 2.230703 -0.093671 10 6 0 0.407939 1.864450 1.227365 11 6 0 -0.329071 -0.971189 1.493109 12 1 0 1.317524 -2.589291 0.214939 13 1 0 3.375714 -1.912581 -1.018043 14 1 0 -0.983238 -0.308701 2.041035 15 16 0 -2.214185 -0.129536 -0.815921 16 8 0 -3.219180 -0.909620 -0.209491 17 8 0 -1.864170 1.235081 -0.839968 18 1 0 -0.516661 1.711593 1.765727 19 1 0 -0.620283 -2.007621 1.583052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468933 1.472808 0.000000 4 C 2.876191 2.526648 1.486923 0.000000 5 C 2.439274 2.832369 2.525345 1.473207 0.000000 6 C 1.457927 2.436618 2.872680 2.468663 1.347012 7 H 4.042357 2.700502 2.137801 3.486595 4.662393 8 H 1.088458 2.134054 3.470160 3.963151 3.394370 9 H 2.130430 1.090597 2.186950 3.498558 3.922872 10 C 3.673838 2.440330 1.343740 2.485610 3.779071 11 C 4.219806 3.780806 2.486347 1.344279 2.442385 12 H 3.442373 3.922179 3.497522 2.187495 1.089882 13 H 2.183426 3.392345 3.960434 3.470211 2.133861 14 H 4.922312 4.222982 2.775380 2.143777 3.453686 15 S 5.356945 4.839778 3.816747 3.416181 4.197532 16 O 6.459050 5.978076 4.797899 4.120234 4.893575 17 O 5.099178 4.319936 3.398310 3.582422 4.563949 18 H 4.601572 3.452523 2.143473 2.773821 4.221583 19 H 4.881904 4.665750 3.487796 2.139497 2.705868 6 7 8 9 10 6 C 0.000000 7 H 4.874773 0.000000 8 H 2.184058 4.762866 0.000000 9 H 3.441142 2.434451 2.494293 0.000000 10 C 4.215497 1.080755 4.571762 2.635379 0.000000 11 C 3.675271 4.022588 5.305956 4.657980 2.941879 12 H 2.129944 5.612385 4.305739 5.012618 4.657054 13 H 1.089213 5.933658 2.457716 4.305272 5.302406 14 H 4.601685 3.728973 6.005265 4.926387 2.705553 15 S 5.067110 4.623747 6.290809 5.462364 3.876408 16 O 5.967821 5.615657 7.446712 6.665176 4.787067 17 O 5.204223 3.625727 5.965313 4.690908 3.135674 18 H 4.919080 1.799626 5.561024 3.716152 1.080779 19 H 4.047797 5.102701 5.940277 5.614851 4.022026 11 12 13 14 15 11 C 0.000000 12 H 2.638796 0.000000 13 H 4.573569 2.492856 0.000000 14 H 1.080300 3.718765 5.561551 0.000000 15 S 3.097363 4.425611 5.870867 3.116012 0.000000 16 O 3.354903 4.856245 6.719548 3.228840 1.409363 17 O 3.559130 5.085452 6.115217 3.385186 1.408996 18 H 2.703114 4.926131 6.002882 2.091668 3.596700 19 H 1.080318 2.442369 4.768933 1.796611 3.438430 16 17 18 19 16 O 0.000000 17 O 2.614057 0.000000 18 H 4.251570 2.971951 0.000000 19 H 3.342616 4.234784 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534224 0.5856693 0.5299701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6657591468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125466482710E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058677 -0.000061760 -0.000014132 2 6 0.000178080 -0.000044991 0.000063459 3 6 0.000194812 0.000026378 0.000129838 4 6 0.000125324 0.000037654 0.000134530 5 6 -0.000004036 0.000017021 0.000022538 6 6 -0.000033447 -0.000039368 -0.000053748 7 1 0.000028531 0.000001519 0.000016769 8 1 0.000002055 -0.000009092 -0.000004068 9 1 0.000020852 -0.000008258 0.000007793 10 6 0.000283378 0.000052162 0.000185988 11 6 0.000187883 0.000092116 0.000242826 12 1 -0.000006400 0.000005893 0.000000389 13 1 -0.000014882 -0.000000524 -0.000008745 14 1 0.000025326 0.000008334 0.000026150 15 16 -0.000664523 0.000069051 -0.000499140 16 8 0.000169925 -0.000261172 -0.000130241 17 8 -0.000591027 0.000097308 -0.000161985 18 1 0.000027549 0.000007958 0.000019242 19 1 0.000011922 0.000009770 0.000022536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664523 RMS 0.000165578 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016393200 at pt 143 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.61771 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130248 0.216156 -0.615271 2 6 0 2.386766 1.176494 -0.033092 3 6 0 1.150194 0.870802 0.706319 4 6 0 0.761656 -0.559995 0.819858 5 6 0 1.620412 -1.544775 0.139306 6 6 0 2.732716 -1.183912 -0.529241 7 1 0 0.684971 2.910423 1.146351 8 1 0 4.042416 0.444779 -1.163391 9 1 0 2.668615 2.228498 -0.089868 10 6 0 0.419029 1.866663 1.234710 11 6 0 -0.321558 -0.967732 1.503428 12 1 0 1.314649 -2.588155 0.214975 13 1 0 3.370681 -1.915218 -1.023750 14 1 0 -0.972757 -0.303914 2.053266 15 16 0 -2.223339 -0.127832 -0.824069 16 8 0 -3.215936 -0.919209 -0.212284 17 8 0 -1.881693 1.238725 -0.844725 18 1 0 -0.504680 1.715362 1.775025 19 1 0 -0.614702 -2.003563 1.593890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526639 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473229 0.000000 6 C 1.457952 2.436671 2.872775 2.468687 1.346995 7 H 4.042495 2.700685 2.137783 3.486586 4.662401 8 H 1.088464 2.134048 3.470196 3.963109 3.394326 9 H 2.130416 1.090584 2.186973 3.498541 3.922861 10 C 3.673869 2.440419 1.343703 2.485592 3.779040 11 C 4.219649 3.780690 2.486291 1.344198 2.442347 12 H 3.442363 3.922188 3.497549 2.187491 1.089889 13 H 2.183441 3.392370 3.960506 3.470235 2.133862 14 H 4.922013 4.222664 2.775094 2.143610 3.453622 15 S 5.368689 4.855923 3.836677 3.435033 4.208354 16 O 6.459527 5.984509 4.807396 4.124995 4.889295 17 O 5.120337 4.345384 3.425412 3.604653 4.580495 18 H 4.601503 3.452553 2.143366 2.773662 4.221385 19 H 4.881823 4.665688 3.487781 2.139480 2.705927 6 7 8 9 10 6 C 0.000000 7 H 4.874880 0.000000 8 H 2.184055 4.763060 0.000000 9 H 3.441177 2.434770 2.494280 0.000000 10 C 4.215528 1.080725 4.571824 2.635539 0.000000 11 C 3.675196 4.022523 5.305787 4.657854 2.941849 12 H 2.129946 5.612336 4.305728 5.012614 4.656973 13 H 1.089195 5.933733 2.457705 4.305277 5.302406 14 H 4.601551 3.728609 6.004946 4.926025 2.705275 15 S 5.075895 4.644548 6.301009 5.479284 3.898551 16 O 5.962967 5.632854 7.446391 6.674651 4.802900 17 O 5.221251 3.653317 5.985563 4.717495 3.164124 18 H 4.918959 1.799631 5.561002 3.716307 1.080773 19 H 4.047804 5.102618 5.940179 5.614762 4.021973 11 12 13 14 15 11 C 0.000000 12 H 2.638760 0.000000 13 H 4.573509 2.492900 0.000000 14 H 1.080294 3.718776 5.561455 0.000000 15 S 3.120808 4.432850 5.876026 3.142294 0.000000 16 O 3.365032 4.847074 6.710740 3.247022 1.409185 17 O 3.579985 5.097506 6.129179 3.406501 1.408768 18 H 2.703015 4.925847 6.002722 2.091409 3.620282 19 H 1.080307 2.442448 4.768975 1.796674 3.457254 16 17 18 19 16 O 0.000000 17 O 2.614739 0.000000 18 H 4.270979 2.997739 0.000000 19 H 3.347313 4.250240 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448061 0.5826926 0.5279432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3552262064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126239884228E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052930 -0.000058222 -0.000013949 2 6 0.000163902 -0.000043847 0.000056763 3 6 0.000180479 0.000021763 0.000119031 4 6 0.000118970 0.000031037 0.000131013 5 6 -0.000001711 0.000014483 0.000024847 6 6 -0.000031475 -0.000037755 -0.000048513 7 1 0.000025710 0.000001497 0.000014375 8 1 0.000001621 -0.000008487 -0.000003855 9 1 0.000019118 -0.000007858 0.000006922 10 6 0.000257576 0.000046740 0.000164558 11 6 0.000185222 0.000082286 0.000236712 12 1 -0.000005707 0.000005421 0.000000843 13 1 -0.000014146 -0.000000275 -0.000007844 14 1 0.000025031 0.000007108 0.000025411 15 16 -0.000633840 0.000073136 -0.000475508 16 8 0.000177439 -0.000236767 -0.000131877 17 8 -0.000558411 0.000093811 -0.000138185 18 1 0.000025100 0.000007225 0.000017006 19 1 0.000012192 0.000008703 0.000022250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633840 RMS 0.000156656 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018040615 at pt 191 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.88702 # 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 3.132778 0.213465 -0.616108 2 6 0 2.393500 1.174990 -0.030558 3 6 0 1.157768 0.871657 0.711303 4 6 0 0.766789 -0.558452 0.825493 5 6 0 1.620459 -1.544483 0.140326 6 6 0 2.731501 -1.185637 -0.531365 7 1 0 0.697719 2.911980 1.153432 8 1 0 4.044268 0.440359 -1.166082 9 1 0 2.678263 2.226251 -0.086267 10 6 0 0.429721 1.868757 1.241572 11 6 0 -0.313736 -0.964504 1.514154 12 1 0 1.311951 -2.587117 0.215237 13 1 0 3.365686 -1.917839 -1.029357 14 1 0 -0.961882 -0.299416 2.066052 15 16 0 -2.232537 -0.125926 -0.832368 16 8 0 -3.212330 -0.928722 -0.215236 17 8 0 -1.899247 1.242529 -0.849031 18 1 0 -0.493128 1.718982 1.783766 19 1 0 -0.608663 -1.999761 1.605269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876103 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872859 2.468708 1.346980 7 H 4.042619 2.700859 2.137766 3.486576 4.662392 8 H 1.088470 2.134041 3.470227 3.963062 3.394282 9 H 2.130404 1.090571 2.186996 3.498515 3.922847 10 C 3.673892 2.440503 1.343669 2.485574 3.778996 11 C 4.219488 3.780568 2.486238 1.344123 2.442312 12 H 3.442354 3.922194 3.497566 2.187486 1.089896 13 H 2.183455 3.392394 3.960566 3.470255 2.133863 14 H 4.921714 4.222349 2.774829 2.143453 3.453563 15 S 5.380387 4.871910 3.856458 3.454206 4.219481 16 O 6.459542 5.990412 4.816389 4.129601 4.884817 17 O 5.141449 4.370599 3.452178 3.627025 4.597238 18 H 4.601432 3.452582 2.143268 2.773515 4.221180 19 H 4.881728 4.665615 3.487764 2.139461 2.705979 6 7 8 9 10 6 C 0.000000 7 H 4.874964 0.000000 8 H 2.184052 4.763239 0.000000 9 H 3.441210 2.435085 2.494269 0.000000 10 C 4.215545 1.080697 4.571878 2.635698 0.000000 11 C 3.675121 4.022473 5.305610 4.657717 2.941836 12 H 2.129949 5.612268 4.305718 5.012606 4.656877 13 H 1.089177 5.933782 2.457695 4.305282 5.302388 14 H 4.601417 3.728299 6.004623 4.925661 2.705051 15 S 5.084807 4.664620 6.311127 5.495941 3.920154 16 O 5.957774 5.649135 7.445583 6.683531 4.817958 17 O 5.238390 3.679831 6.005778 4.743745 3.191688 18 H 4.918829 1.799634 5.560975 3.716460 1.080767 19 H 4.047802 5.102548 5.940063 5.614656 4.021934 11 12 13 14 15 11 C 0.000000 12 H 2.638733 0.000000 13 H 4.573449 2.492945 0.000000 14 H 1.080290 3.718791 5.561357 0.000000 15 S 3.145024 4.440534 5.881315 3.169464 0.000000 16 O 3.375488 4.837840 6.701600 3.265703 1.409017 17 O 3.601317 5.109858 6.143286 3.428404 1.408555 18 H 2.702956 4.925554 6.002548 2.091255 3.643266 19 H 1.080297 2.442526 4.769006 1.796735 3.477112 16 17 18 19 16 O 0.000000 17 O 2.615380 0.000000 18 H 4.289570 3.022548 0.000000 19 H 3.352677 4.266338 3.724817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362239 0.5797585 0.5259371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0486823883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126968772433E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047775 -0.000055052 -0.000013714 2 6 0.000150916 -0.000042755 0.000050773 3 6 0.000167187 0.000017429 0.000108993 4 6 0.000112971 0.000024787 0.000128009 5 6 0.000000463 0.000012054 0.000026902 6 6 -0.000029672 -0.000036369 -0.000043789 7 1 0.000023078 0.000001483 0.000012160 8 1 0.000001248 -0.000007934 -0.000003653 9 1 0.000017534 -0.000007469 0.000006151 10 6 0.000233445 0.000041864 0.000144564 11 6 0.000183387 0.000073253 0.000231254 12 1 -0.000005073 0.000004963 0.000001245 13 1 -0.000013474 -0.000000060 -0.000007036 14 1 0.000024826 0.000005968 0.000024696 15 16 -0.000605629 0.000077151 -0.000452711 16 8 0.000184360 -0.000214013 -0.000134080 17 8 -0.000528638 0.000090430 -0.000116735 18 1 0.000022782 0.000006562 0.000014941 19 1 0.000012515 0.000007710 0.000022029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605629 RMS 0.000148566 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813034 at pt 191 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.15632 # 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 3.135212 0.210761 -0.616970 2 6 0 2.400054 1.173434 -0.028143 3 6 0 1.165177 0.872396 0.716144 4 6 0 0.772016 -0.557061 0.831282 5 6 0 1.620603 -1.544286 0.141495 6 6 0 2.730307 -1.187388 -0.533411 7 1 0 0.709821 2.913441 1.159724 8 1 0 4.046005 0.435969 -1.168799 9 1 0 2.687639 2.223964 -0.082865 10 6 0 0.439977 1.870728 1.247919 11 6 0 -0.305591 -0.961519 1.525294 12 1 0 1.309437 -2.586185 0.215726 13 1 0 3.360735 -1.920445 -1.034864 14 1 0 -0.950604 -0.295221 2.079395 15 16 0 -2.241766 -0.123808 -0.840798 16 8 0 -3.208358 -0.938151 -0.218365 17 8 0 -1.916824 1.246498 -0.852883 18 1 0 -0.482051 1.722448 1.791903 19 1 0 -0.602140 -1.996232 1.617211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439160 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872931 2.468725 1.346966 7 H 4.042728 2.701026 2.137750 3.486563 4.662365 8 H 1.088475 2.134035 3.470253 3.963009 3.394239 9 H 2.130394 1.090557 2.187017 3.498482 3.922832 10 C 3.673907 2.440584 1.343638 2.485557 3.778937 11 C 4.219320 3.780437 2.486187 1.344052 2.442282 12 H 3.442345 3.922199 3.497573 2.187482 1.089902 13 H 2.183468 3.392415 3.960615 3.470271 2.133864 14 H 4.921411 4.222033 2.774583 2.143307 3.453509 15 S 5.392025 4.887713 3.876048 3.473679 4.230904 16 O 6.459084 5.995770 4.824852 4.134050 4.880139 17 O 5.162506 4.395562 3.478581 3.649534 4.614179 18 H 4.601355 3.452610 2.143177 2.773380 4.220966 19 H 4.881617 4.665527 3.487745 2.139440 2.706027 6 7 8 9 10 6 C 0.000000 7 H 4.875025 0.000000 8 H 2.184049 4.763404 0.000000 9 H 3.441241 2.435400 2.494261 0.000000 10 C 4.215545 1.080669 4.571925 2.635857 0.000000 11 C 3.675046 4.022439 5.305422 4.657564 2.941841 12 H 2.129955 5.612179 4.305708 5.012597 4.656764 13 H 1.089159 5.933803 2.457686 4.305286 5.302350 14 H 4.601284 3.728044 6.004290 4.925289 2.704885 15 S 5.093840 4.683891 6.321155 5.512307 3.941149 16 O 5.952236 5.664452 7.444281 6.691795 4.832198 17 O 5.255634 3.705205 6.025951 4.769638 3.218314 18 H 4.918687 1.799632 5.560943 3.716613 1.080761 19 H 4.047790 5.102492 5.939925 5.614532 4.021911 11 12 13 14 15 11 C 0.000000 12 H 2.638717 0.000000 13 H 4.573390 2.492991 0.000000 14 H 1.080287 3.718812 5.561259 0.000000 15 S 3.170004 4.448662 5.886730 3.197500 0.000000 16 O 3.386288 4.828553 6.692126 3.284892 1.408857 17 O 3.623139 5.122513 6.157537 3.450903 1.408358 18 H 2.702942 4.925249 6.002357 2.091215 3.665566 19 H 1.080288 2.442608 4.769028 1.796797 3.498022 16 17 18 19 16 O 0.000000 17 O 2.615982 0.000000 18 H 4.307286 3.046308 0.000000 19 H 3.358757 4.283113 3.724717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276838 0.5768701 0.5239543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7463653034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127657469585E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043189 -0.000052227 -0.000013408 2 6 0.000139044 -0.000041708 0.000045418 3 6 0.000154858 0.000013428 0.000099706 4 6 0.000107202 0.000018975 0.000125331 5 6 0.000002434 0.000009756 0.000028703 6 6 -0.000028025 -0.000035190 -0.000039489 7 1 0.000020644 0.000001455 0.000010129 8 1 0.000000936 -0.000007436 -0.000003453 9 1 0.000016093 -0.000007097 0.000005469 10 6 0.000211046 0.000037479 0.000126028 11 6 0.000182019 0.000065083 0.000226017 12 1 -0.000004496 0.000004526 0.000001596 13 1 -0.000012854 0.000000120 -0.000006307 14 1 0.000024669 0.000004922 0.000023962 15 16 -0.000579242 0.000080952 -0.000430279 16 8 0.000190633 -0.000192864 -0.000136720 17 8 -0.000501617 0.000087051 -0.000097568 18 1 0.000020609 0.000005963 0.000013045 19 1 0.000012859 0.000006811 0.000021822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579242 RMS 0.000141187 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695034 at pt 191 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.42562 # 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 3.137552 0.208043 -0.617853 2 6 0 2.406423 1.171826 -0.025846 3 6 0 1.172406 0.873020 0.720829 4 6 0 0.777332 -0.555827 0.837218 5 6 0 1.620844 -1.544188 0.142810 6 6 0 2.729136 -1.189171 -0.535374 7 1 0 0.721247 2.914809 1.165204 8 1 0 4.047634 0.431608 -1.171528 9 1 0 2.696736 2.221638 -0.079657 10 6 0 0.449773 1.872575 1.253727 11 6 0 -0.297126 -0.958779 1.536839 12 1 0 1.307108 -2.585365 0.216437 13 1 0 3.355832 -1.923039 -1.040267 14 1 0 -0.938926 -0.291330 2.093274 15 16 0 -2.251009 -0.121474 -0.849326 16 8 0 -3.204017 -0.947487 -0.221689 17 8 0 -1.934422 1.250633 -0.856288 18 1 0 -0.471482 1.725756 1.799402 19 1 0 -0.595124 -1.992982 1.629714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472958 0.000000 4 C 2.875998 2.526578 1.487022 0.000000 5 C 2.439123 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872992 2.468738 1.346953 7 H 4.042822 2.701187 2.137736 3.486550 4.662318 8 H 1.088479 2.134030 3.470273 3.962949 3.394196 9 H 2.130385 1.090543 2.187037 3.498440 3.922815 10 C 3.673913 2.440663 1.343610 2.485540 3.778863 11 C 4.219145 3.780296 2.486139 1.343987 2.442258 12 H 3.442338 3.922203 3.497568 2.187478 1.089909 13 H 2.183480 3.392434 3.960650 3.470285 2.133866 14 H 4.921103 4.221712 2.774354 2.143170 3.453459 15 S 5.403586 4.903306 3.895404 3.493414 4.242604 16 O 6.458149 6.000573 4.832770 4.138336 4.875263 17 O 5.183509 4.420270 3.504608 3.672175 4.631321 18 H 4.601272 3.452638 2.143093 2.773257 4.220741 19 H 4.881490 4.665423 3.487722 2.139417 2.706070 6 7 8 9 10 6 C 0.000000 7 H 4.875062 0.000000 8 H 2.184045 4.763555 0.000000 9 H 3.441271 2.435718 2.494257 0.000000 10 C 4.215526 1.080642 4.571964 2.636020 0.000000 11 C 3.674970 4.022422 5.305221 4.657395 2.941866 12 H 2.129962 5.612068 4.305700 5.012586 4.656632 13 H 1.089140 5.933794 2.457678 4.305290 5.302288 14 H 4.601150 3.727843 6.003945 4.924904 2.704775 15 S 5.102977 4.702303 6.331083 5.528358 3.961475 16 O 5.946353 5.678776 7.442482 6.699434 4.845594 17 O 5.272988 3.729409 6.046088 4.795168 3.243974 18 H 4.918529 1.799627 5.560904 3.716769 1.080754 19 H 4.047768 5.102452 5.939765 5.614385 4.021903 11 12 13 14 15 11 C 0.000000 12 H 2.638714 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080285 3.718841 5.561159 0.000000 15 S 3.195703 4.457219 5.892262 3.226346 0.000000 16 O 3.397435 4.819217 6.682319 3.304578 1.408705 17 O 3.645449 5.135479 6.171939 3.473987 1.408174 18 H 2.702974 4.924929 6.002145 2.091292 3.687104 19 H 1.080280 2.442695 4.769040 1.796860 3.519963 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 4.324094 3.068979 0.000000 19 H 3.365572 4.300578 3.724660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191981 0.5740308 0.5219967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485329340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128309714162E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039129 -0.000049733 -0.000013021 2 6 0.000128215 -0.000040699 0.000040630 3 6 0.000143395 0.000009815 0.000091126 4 6 0.000101563 0.000013677 0.000122792 5 6 0.000004162 0.000007614 0.000030237 6 6 -0.000026508 -0.000034197 -0.000035522 7 1 0.000018408 0.000001401 0.000008279 8 1 0.000000681 -0.000006991 -0.000003255 9 1 0.000014785 -0.000006744 0.000004865 10 6 0.000190410 0.000033531 0.000108947 11 6 0.000180734 0.000057816 0.000220583 12 1 -0.000003979 0.000004114 0.000001900 13 1 -0.000012275 0.000000264 -0.000005638 14 1 0.000024520 0.000003976 0.000023174 15 16 -0.000554011 0.000084398 -0.000407763 16 8 0.000196208 -0.000173226 -0.000139677 17 8 -0.000477212 0.000083540 -0.000080546 18 1 0.000018591 0.000005423 0.000011312 19 1 0.000013184 0.000006021 0.000021578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554011 RMS 0.000134383 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674262 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.69492 # 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 3.139801 0.205307 -0.618748 2 6 0 2.412607 1.170166 -0.023666 3 6 0 1.179448 0.873530 0.725349 4 6 0 0.782728 -0.554749 0.843284 5 6 0 1.621179 -1.544191 0.144269 6 6 0 2.727989 -1.190987 -0.537251 7 1 0 0.731986 2.916087 1.169870 8 1 0 4.049164 0.427271 -1.174254 9 1 0 2.705556 2.219274 -0.076639 10 6 0 0.459096 1.874300 1.258986 11 6 0 -0.288354 -0.956282 1.548757 12 1 0 1.304959 -2.584660 0.217365 13 1 0 3.350981 -1.925626 -1.045555 14 1 0 -0.926869 -0.287736 2.107646 15 16 0 -2.260242 -0.118927 -0.857915 16 8 0 -3.199304 -0.956730 -0.225227 17 8 0 -1.952056 1.254934 -0.859258 18 1 0 -0.461437 1.728909 1.806245 19 1 0 -0.587628 -1.990008 1.642752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875938 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436858 2.873042 2.468748 1.346941 7 H 4.042902 2.701343 2.137723 3.486536 4.662252 8 H 1.088483 2.134025 3.470289 3.962881 3.394154 9 H 2.130379 1.090529 2.187056 3.498389 3.922797 10 C 3.673909 2.440739 1.343583 2.485523 3.778771 11 C 4.218959 3.780143 2.486092 1.343926 2.442240 12 H 3.442331 3.922206 3.497554 2.187474 1.089915 13 H 2.183492 3.392452 3.960673 3.470294 2.133868 14 H 4.920785 4.221382 2.774141 2.143042 3.453415 15 S 5.415052 4.918663 3.914481 3.513358 4.254547 16 O 6.456737 6.004819 4.840136 4.142450 4.870184 17 O 5.204476 4.444736 3.530264 3.694949 4.648674 18 H 4.601182 3.452666 2.143016 2.773146 4.220502 19 H 4.881344 4.665303 3.487698 2.139391 2.706110 6 7 8 9 10 6 C 0.000000 7 H 4.875074 0.000000 8 H 2.184042 4.763695 0.000000 9 H 3.441300 2.436044 2.494256 0.000000 10 C 4.215487 1.080616 4.571995 2.636187 0.000000 11 C 3.674893 4.022423 5.305004 4.657205 2.941911 12 H 2.129972 5.611932 4.305693 5.012573 4.656478 13 H 1.089122 5.933753 2.457671 4.305295 5.302202 14 H 4.601014 3.727695 6.003583 4.924501 2.704723 15 S 5.112200 4.719815 6.340899 5.544070 3.981083 16 O 5.940121 5.692105 7.440188 6.706448 4.858138 17 O 5.290467 3.752449 6.066209 4.820351 3.268673 18 H 4.918354 1.799618 5.560860 3.716928 1.080746 19 H 4.047735 5.102427 5.939579 5.614215 4.021913 11 12 13 14 15 11 C 0.000000 12 H 2.638725 0.000000 13 H 4.573275 2.493090 0.000000 14 H 1.080283 3.718881 5.561058 0.000000 15 S 3.222045 4.466176 5.897897 3.255907 0.000000 16 O 3.408908 4.809827 6.672176 3.324727 1.408562 17 O 3.668231 5.148762 6.186507 3.497622 1.408004 18 H 2.703056 4.924589 6.001910 2.091490 3.707822 19 H 1.080273 2.442791 4.769044 1.796925 3.542868 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 4.339983 3.090551 0.000000 19 H 3.373109 4.318723 3.724647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107831 0.5712438 0.5200656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554428863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128928575416E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035562 -0.000047552 -0.000012527 2 6 0.000118336 -0.000039710 0.000036331 3 6 0.000132703 0.000006628 0.000083185 4 6 0.000095960 0.000008957 0.000120199 5 6 0.000005624 0.000005639 0.000031487 6 6 -0.000025102 -0.000033362 -0.000031803 7 1 0.000016371 0.000001309 0.000006610 8 1 0.000000476 -0.000006597 -0.000003054 9 1 0.000013597 -0.000006413 0.000004326 10 6 0.000171536 0.000029976 0.000093302 11 6 0.000179151 0.000051470 0.000214587 12 1 -0.000003519 0.000003730 0.000002160 13 1 -0.000011725 0.000000370 -0.000005016 14 1 0.000024336 0.000003135 0.000022303 15 16 -0.000529307 0.000087349 -0.000384760 16 8 0.000201028 -0.000155006 -0.000142832 17 8 -0.000455217 0.000079790 -0.000065485 18 1 0.000016735 0.000004937 0.000009733 19 1 0.000013454 0.000005349 0.000021256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529307 RMS 0.000128011 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025740784 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.96422 # 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 3.141966 0.202548 -0.619647 2 6 0 2.418610 1.168453 -0.021601 3 6 0 1.186300 0.873931 0.729697 4 6 0 0.788191 -0.553821 0.849462 5 6 0 1.621601 -1.544296 0.145866 6 6 0 2.726868 -1.192844 -0.539035 7 1 0 0.742049 2.917281 1.173735 8 1 0 4.050607 0.422949 -1.176961 9 1 0 2.714108 2.216869 -0.073806 10 6 0 0.467946 1.875911 1.263695 11 6 0 -0.279303 -0.954011 1.561002 12 1 0 1.302979 -2.584070 0.218504 13 1 0 3.346187 -1.928217 -1.050716 14 1 0 -0.914468 -0.284418 2.122447 15 16 0 -2.269439 -0.116170 -0.866521 16 8 0 -3.194218 -0.965884 -0.228998 17 8 0 -1.969749 1.259402 -0.861808 18 1 0 -0.451920 1.731917 1.812428 19 1 0 -0.579683 -1.987293 1.656276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875871 2.526509 1.487047 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873080 2.468753 1.346931 7 H 4.042969 2.701497 2.137711 3.486521 4.662166 8 H 1.088486 2.134021 3.470300 3.962805 3.394112 9 H 2.130375 1.090514 2.187075 3.498329 3.922778 10 C 3.673896 2.440814 1.343559 2.485507 3.778661 11 C 4.218761 3.779976 2.486047 1.343869 2.442229 12 H 3.442327 3.922208 3.497528 2.187470 1.089921 13 H 2.183503 3.392468 3.960684 3.470300 2.133870 14 H 4.920455 4.221041 2.773941 2.142922 3.453376 15 S 5.426402 4.933756 3.933235 3.533446 4.266692 16 O 6.454849 6.008515 4.846953 4.146379 4.864894 17 O 5.225440 4.468995 3.555576 3.717857 4.666254 18 H 4.601085 3.452695 2.142945 2.773045 4.220247 19 H 4.881178 4.665165 3.487670 2.139362 2.706147 6 7 8 9 10 6 C 0.000000 7 H 4.875061 0.000000 8 H 2.184038 4.763824 0.000000 9 H 3.441329 2.436381 2.494260 0.000000 10 C 4.215427 1.080591 4.572019 2.636362 0.000000 11 C 3.674814 4.022441 5.304769 4.656993 2.941977 12 H 2.129985 5.611771 4.305688 5.012559 4.656301 13 H 1.089103 5.933681 2.457667 4.305301 5.302090 14 H 4.600875 3.727597 6.003202 4.924076 2.704727 15 S 5.121480 4.736404 6.350591 5.559425 3.999936 16 O 5.933540 5.704457 7.437404 6.712847 4.869844 17 O 5.308098 3.774367 6.086351 4.845225 3.292447 18 H 4.918160 1.799605 5.560809 3.717095 1.080739 19 H 4.047693 5.102417 5.939367 5.614020 4.021938 11 12 13 14 15 11 C 0.000000 12 H 2.638752 0.000000 13 H 4.573218 2.493143 0.000000 14 H 1.080282 3.718934 5.560954 0.000000 15 S 3.248921 4.475487 5.903617 3.286058 0.000000 16 O 3.420669 4.800372 6.661697 3.345288 1.408426 17 O 3.691452 5.162374 6.201272 3.521757 1.407848 18 H 2.703187 4.924227 6.001649 2.091810 3.727676 19 H 1.080267 2.442897 4.769041 1.796991 3.566634 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 4.354969 3.111047 0.000000 19 H 3.381321 4.337517 3.724678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024580 0.5685120 0.5181619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673352112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129516423013E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032443 -0.000045655 -0.000011918 2 6 0.000109315 -0.000038737 0.000032449 3 6 0.000122699 0.000003895 0.000075820 4 6 0.000090333 0.000004862 0.000117352 5 6 0.000006793 0.000003845 0.000032454 6 6 -0.000023771 -0.000032659 -0.000028260 7 1 0.000014531 0.000001176 0.000005119 8 1 0.000000317 -0.000006254 -0.000002849 9 1 0.000012518 -0.000006104 0.000003840 10 6 0.000154379 0.000026778 0.000079033 11 6 0.000176921 0.000046035 0.000207747 12 1 -0.000003115 0.000003379 0.000002378 13 1 -0.000011192 0.000000438 -0.000004427 14 1 0.000024072 0.000002403 0.000021328 15 16 -0.000504583 0.000089703 -0.000360937 16 8 0.000205064 -0.000138065 -0.000146090 17 8 -0.000435403 0.000075657 -0.000052160 18 1 0.000015043 0.000004503 0.000008298 19 1 0.000013635 0.000004798 0.000020822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504583 RMS 0.000121939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901592 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.23352 # 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 3.144057 0.199757 -0.620542 2 6 0 2.424443 1.166685 -0.019649 3 6 0 1.192962 0.874229 0.733865 4 6 0 0.793705 -0.553034 0.855727 5 6 0 1.622100 -1.544502 0.147595 6 6 0 2.725773 -1.194748 -0.540720 7 1 0 0.751460 2.918398 1.176822 8 1 0 4.051980 0.418625 -1.179632 9 1 0 2.722408 2.214422 -0.071154 10 6 0 0.476337 1.877416 1.267864 11 6 0 -0.270011 -0.951944 1.573516 12 1 0 1.301152 -2.583593 0.219849 13 1 0 3.341453 -1.930824 -1.055731 14 1 0 -0.901770 -0.281345 2.137595 15 16 0 -2.278570 -0.113213 -0.875096 16 8 0 -3.188757 -0.974961 -0.233025 17 8 0 -1.987542 1.264034 -0.863953 18 1 0 -0.442920 1.734792 1.817958 19 1 0 -0.571337 -1.984812 1.670220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473044 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439022 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436941 2.873107 2.468754 1.346922 7 H 4.043024 2.701650 2.137700 3.486506 4.662059 8 H 1.088489 2.134017 3.470307 3.962721 3.394071 9 H 2.130373 1.090499 2.187094 3.498259 3.922759 10 C 3.673873 2.440890 1.343536 2.485491 3.778531 11 C 4.218550 3.779794 2.486003 1.343816 2.442224 12 H 3.442324 3.922210 3.497493 2.187468 1.089927 13 H 2.183514 3.392483 3.960681 3.470302 2.133873 14 H 4.920111 4.220685 2.773754 2.142810 3.453344 15 S 5.437613 4.948561 3.951624 3.553599 4.278985 16 O 6.452493 6.011671 4.853230 4.150109 4.859382 17 O 5.246451 4.493099 3.580583 3.740905 4.684082 18 H 4.600980 3.452725 2.142880 2.772955 4.219975 19 H 4.880993 4.665008 3.487640 2.139330 2.706183 6 7 8 9 10 6 C 0.000000 7 H 4.875021 0.000000 8 H 2.184035 4.763945 0.000000 9 H 3.441358 2.436732 2.494267 0.000000 10 C 4.215345 1.080567 4.572037 2.636546 0.000000 11 C 3.674734 4.022476 5.304516 4.656757 2.942063 12 H 2.130000 5.611583 4.305685 5.012545 4.656099 13 H 1.089085 5.933575 2.457664 4.305308 5.301950 14 H 4.600733 3.727548 6.002798 4.923626 2.704785 15 S 5.130787 4.752064 6.360145 5.574405 4.018009 16 O 5.926605 5.715875 7.434138 6.718648 4.880741 17 O 5.325921 3.795236 6.106569 4.869846 3.315355 18 H 4.917945 1.799589 5.560752 3.717269 1.080731 19 H 4.047641 5.102422 5.939127 5.613797 4.021980 11 12 13 14 15 11 C 0.000000 12 H 2.638796 0.000000 13 H 4.573163 2.493199 0.000000 14 H 1.080281 3.719000 5.560850 0.000000 15 S 3.276199 4.485097 5.909399 3.316649 0.000000 16 O 3.432666 4.790832 6.650877 3.366192 1.408299 17 O 3.715067 5.176328 6.216276 3.546321 1.407704 18 H 2.703368 4.923839 6.001359 2.092253 3.746635 19 H 1.080263 2.443017 4.769031 1.797060 3.591123 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 4.369086 3.130514 0.000000 19 H 3.390136 4.356911 3.724752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942438 0.5658382 0.5162854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844257574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130074963420E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029731 -0.000044012 -0.000011184 2 6 0.000101064 -0.000037770 0.000028911 3 6 0.000113299 0.000001623 0.000068942 4 6 0.000084642 0.000001428 0.000114095 5 6 0.000007659 0.000002235 0.000033126 6 6 -0.000022486 -0.000032066 -0.000024833 7 1 0.000012882 0.000001007 0.000003798 8 1 0.000000201 -0.000005956 -0.000002633 9 1 0.000011535 -0.000005818 0.000003399 10 6 0.000138868 0.000023914 0.000066087 11 6 0.000173753 0.000041477 0.000199867 12 1 -0.000002762 0.000003062 0.000002558 13 1 -0.000010665 0.000000470 -0.000003859 14 1 0.000023697 0.000001784 0.000020243 15 16 -0.000479414 0.000091399 -0.000336082 16 8 0.000208302 -0.000122251 -0.000149366 17 8 -0.000417514 0.000070994 -0.000040320 18 1 0.000013511 0.000004116 0.000006995 19 1 0.000013698 0.000004365 0.000020254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479414 RMS 0.000116058 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174359 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.50282 # 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 3.146085 0.196924 -0.621421 2 6 0 2.430119 1.164861 -0.017808 3 6 0 1.199441 0.874435 0.737850 4 6 0 0.799252 -0.552372 0.862050 5 6 0 1.622665 -1.544805 0.149451 6 6 0 2.724706 -1.196709 -0.542294 7 1 0 0.760264 2.919447 1.179167 8 1 0 4.053300 0.414281 -1.182252 9 1 0 2.730479 2.211928 -0.068681 10 6 0 0.484293 1.878828 1.271505 11 6 0 -0.260528 -0.950050 1.586226 12 1 0 1.299457 -2.583224 0.221393 13 1 0 3.336786 -1.933465 -1.060575 14 1 0 -0.888831 -0.278477 2.152997 15 16 0 -2.287601 -0.110064 -0.883594 16 8 0 -3.182914 -0.983979 -0.237330 17 8 0 -2.005485 1.268831 -0.865705 18 1 0 -0.434413 1.737554 1.822851 19 1 0 -0.562655 -1.982534 1.684506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473069 0.000000 4 C 2.875719 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458092 2.436981 2.873123 2.468750 1.346914 7 H 4.043067 2.701803 2.137689 3.486491 4.661932 8 H 1.088492 2.134014 3.470309 3.962628 3.394030 9 H 2.130374 1.090484 2.187112 3.498180 3.922739 10 C 3.673840 2.440965 1.343514 2.485475 3.778381 11 C 4.218325 3.779597 2.485960 1.343767 2.442227 12 H 3.442324 3.922213 3.497447 2.187466 1.089933 13 H 2.183525 3.392496 3.960666 3.470300 2.133876 14 H 4.919751 4.220314 2.773577 2.142705 3.453317 15 S 5.448662 4.963053 3.969607 3.573733 4.291369 16 O 6.449674 6.014303 4.858983 4.153621 4.853629 17 O 5.267574 4.517114 3.605341 3.764103 4.702188 18 H 4.600866 3.452759 2.142821 2.772874 4.219683 19 H 4.880787 4.664832 3.487607 2.139295 2.706219 6 7 8 9 10 6 C 0.000000 7 H 4.874957 0.000000 8 H 2.184032 4.764058 0.000000 9 H 3.441388 2.437100 2.494280 0.000000 10 C 4.215239 1.080544 4.572049 2.636741 0.000000 11 C 3.674651 4.022527 5.304242 4.656495 2.942169 12 H 2.130019 5.611368 4.305683 5.012530 4.655871 13 H 1.089067 5.933436 2.457663 4.305316 5.301782 14 H 4.600586 3.727544 6.002371 4.923148 2.704897 15 S 5.140088 4.766802 6.369549 5.588995 4.035287 16 O 5.919311 5.726418 7.430397 6.723875 4.890875 17 O 5.343987 3.815155 6.126935 4.894286 3.337478 18 H 4.917707 1.799570 5.560689 3.717454 1.080723 19 H 4.047579 5.102441 5.938860 5.613547 4.022037 11 12 13 14 15 11 C 0.000000 12 H 2.638860 0.000000 13 H 4.573109 2.493259 0.000000 14 H 1.080280 3.719080 5.560744 0.000000 15 S 3.303727 4.494941 5.915221 3.347507 0.000000 16 O 3.444830 4.781178 6.639709 3.387361 1.408179 17 O 3.739021 5.190641 6.231576 3.571225 1.407573 18 H 2.703598 4.923423 6.001038 2.092815 3.764683 19 H 1.080260 2.443151 4.769016 1.797132 3.616174 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 4.382391 3.149016 0.000000 19 H 3.399459 4.376838 3.724867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861637 0.5632250 0.5144357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069136931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605338572E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027394 -0.000042594 -0.000010318 2 6 0.000093494 -0.000036795 0.000025657 3 6 0.000104443 -0.000000187 0.000062474 4 6 0.000078874 -0.000001344 0.000110309 5 6 0.000008215 0.000000811 0.000033504 6 6 -0.000021217 -0.000031560 -0.000021479 7 1 0.000011416 0.000000810 0.000002643 8 1 0.000000123 -0.000005701 -0.000002408 9 1 0.000010638 -0.000005556 0.000002992 10 6 0.000124913 0.000021371 0.000054382 11 6 0.000169437 0.000037742 0.000190861 12 1 -0.000002462 0.000002780 0.000002699 13 1 -0.000010134 0.000000464 -0.000003305 14 1 0.000023180 0.000001277 0.000019048 15 16 -0.000453527 0.000092432 -0.000310129 16 8 0.000210742 -0.000107410 -0.000152581 17 8 -0.000401285 0.000065644 -0.000029705 18 1 0.000012134 0.000003775 0.000005815 19 1 0.000013622 0.000004042 0.000019542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453527 RMS 0.000110288 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588608 at pt 286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.77213 # 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 3.148065 0.194035 -0.622274 2 6 0 2.435654 1.162976 -0.016076 3 6 0 1.205744 0.874557 0.741643 4 6 0 0.804808 -0.551820 0.868400 5 6 0 1.623282 -1.545204 0.151425 6 6 0 2.723670 -1.198736 -0.543746 7 1 0 0.768513 2.920440 1.180809 8 1 0 4.054590 0.409892 -1.184802 9 1 0 2.738347 2.209383 -0.066386 10 6 0 0.491844 1.880161 1.274636 11 6 0 -0.250908 -0.948295 1.599058 12 1 0 1.297870 -2.582957 0.223129 13 1 0 3.332189 -1.936158 -1.065223 14 1 0 -0.875719 -0.275768 2.168550 15 16 0 -2.296497 -0.106736 -0.891964 16 8 0 -3.176684 -0.992960 -0.241940 17 8 0 -2.023639 1.273792 -0.867070 18 1 0 -0.426370 1.740225 1.827126 19 1 0 -0.553709 -1.980416 1.699043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469006 1.473093 0.000000 4 C 2.875632 2.526358 1.487067 0.000000 5 C 2.438960 2.832356 2.525458 1.473351 0.000000 6 C 1.458111 2.437020 2.873128 2.468742 1.346906 7 H 4.043100 2.701957 2.137679 3.486475 4.661784 8 H 1.088494 2.134012 3.470306 3.962526 3.393989 9 H 2.130377 1.090469 2.187131 3.498091 3.922720 10 C 3.673798 2.441043 1.343493 2.485459 3.778211 11 C 4.218086 3.779383 2.485917 1.343722 2.442238 12 H 3.442327 3.922217 3.497391 2.187464 1.089939 13 H 2.183536 3.392509 3.960638 3.470295 2.133880 14 H 4.919374 4.219924 2.773409 2.142607 3.453297 15 S 5.459528 4.977208 3.987141 3.593755 4.303779 16 O 6.446399 6.016429 4.864230 4.156891 4.847617 17 O 5.288887 4.541119 3.629912 3.787457 4.720604 18 H 4.600744 3.452794 2.142767 2.772801 4.219370 19 H 4.880561 4.664637 3.487572 2.139257 2.706255 6 7 8 9 10 6 C 0.000000 7 H 4.874867 0.000000 8 H 2.184030 4.764165 0.000000 9 H 3.441418 2.437487 2.494297 0.000000 10 C 4.215111 1.080522 4.572054 2.636949 0.000000 11 C 3.674566 4.022593 5.303947 4.656208 2.942294 12 H 2.130040 5.611127 4.305685 5.012516 4.655617 13 H 1.089049 5.933266 2.457665 4.305326 5.301584 14 H 4.600436 3.727583 6.001920 4.922640 2.705059 15 S 5.149348 4.780634 6.378790 5.603181 4.051760 16 O 5.911650 5.736157 7.426191 6.728552 4.900299 17 O 5.362357 3.834237 6.147532 4.918631 3.358906 18 H 4.917445 1.799549 5.560620 3.717650 1.080715 19 H 4.047510 5.102472 5.938565 5.613268 4.022109 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.573057 2.493322 0.000000 14 H 1.080278 3.719176 5.560636 0.000000 15 S 3.331343 4.504950 5.921057 3.378450 0.000000 16 O 3.457085 4.771375 6.628186 3.408705 1.408068 17 O 3.763248 5.205331 6.247235 3.596365 1.407454 18 H 2.703875 4.922978 6.000687 2.093493 3.781810 19 H 1.080259 2.443301 4.768997 1.797207 3.641607 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 4.394948 3.166626 0.000000 19 H 3.409177 4.397215 3.725022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782419 0.5606749 0.5126118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0349991682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131108270864E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025398 -0.000041374 -0.000009326 2 6 0.000086529 -0.000035803 0.000022643 3 6 0.000096082 -0.000001560 0.000056341 4 6 0.000073043 -0.000003458 0.000105926 5 6 0.000008461 -0.000000431 0.000033590 6 6 -0.000019939 -0.000031115 -0.000018178 7 1 0.000010123 0.000000596 0.000001640 8 1 0.000000080 -0.000005485 -0.000002171 9 1 0.000009816 -0.000005316 0.000002614 10 6 0.000112404 0.000019143 0.000043838 11 6 0.000163858 0.000034759 0.000180747 12 1 -0.000002206 0.000002534 0.000002805 13 1 -0.000009590 0.000000422 -0.000002765 14 1 0.000022510 0.000000877 0.000017755 15 16 -0.000426815 0.000092862 -0.000283160 16 8 0.000212405 -0.000093379 -0.000155676 17 8 -0.000386455 0.000059433 -0.000020062 18 1 0.000010902 0.000003478 0.000004748 19 1 0.000013396 0.000003817 0.000018688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426815 RMS 0.000104586 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188701 at pt 286 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.04143 # 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 3.150011 0.191075 -0.623090 2 6 0 2.441066 1.161026 -0.014455 3 6 0 1.211881 0.874609 0.745238 4 6 0 0.810351 -0.551358 0.874743 5 6 0 1.623934 -1.545692 0.153513 6 6 0 2.722664 -1.200840 -0.545062 7 1 0 0.776268 2.921386 1.181789 8 1 0 4.055873 0.405432 -1.187262 9 1 0 2.746039 2.206779 -0.064271 10 6 0 0.499025 1.881433 1.277274 11 6 0 -0.241214 -0.946638 1.611927 12 1 0 1.296364 -2.582784 0.225051 13 1 0 3.327671 -1.938927 -1.069642 14 1 0 -0.862506 -0.273166 2.184143 15 16 0 -2.305219 -0.103239 -0.900158 16 8 0 -3.170059 -1.001930 -0.246883 17 8 0 -2.042070 1.278914 -0.868044 18 1 0 -0.418756 1.742833 1.830803 19 1 0 -0.544584 -1.978415 1.713736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468986 1.473115 0.000000 4 C 2.875539 2.526295 1.487071 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873122 2.468728 1.346900 7 H 4.043123 2.702114 2.137670 3.486458 4.661617 8 H 1.088497 2.134010 3.470299 3.962415 3.393949 9 H 2.130383 1.090453 2.187150 3.497993 3.922701 10 C 3.673747 2.441121 1.343473 2.485443 3.778021 11 C 4.217832 3.779153 2.485875 1.343680 2.442256 12 H 3.442332 3.922221 3.497327 2.187464 1.089945 13 H 2.183548 3.392521 3.960599 3.470286 2.133884 14 H 4.918980 4.219518 2.773249 2.142514 3.453283 15 S 5.470185 4.990998 4.004186 3.613566 4.316148 16 O 6.442677 6.018067 4.868993 4.159894 4.841318 17 O 5.310472 4.565197 3.654359 3.810972 4.739363 18 H 4.600613 3.452834 2.142718 2.772736 4.219038 19 H 4.880315 4.664423 3.487535 2.139217 2.706292 6 7 8 9 10 6 C 0.000000 7 H 4.874754 0.000000 8 H 2.184028 4.764267 0.000000 9 H 3.441449 2.437894 2.494318 0.000000 10 C 4.214960 1.080501 4.572055 2.637170 0.000000 11 C 3.674479 4.022673 5.303632 4.655895 2.942437 12 H 2.130064 5.610858 4.305689 5.012502 4.655336 13 H 1.089031 5.933064 2.457668 4.305339 5.301358 14 H 4.600281 3.727661 6.001443 4.922102 2.705268 15 S 5.158530 4.793581 6.387854 5.616947 4.067422 16 O 5.903614 5.745173 7.421528 6.732709 4.909075 17 O 5.381096 3.852604 6.168451 4.942972 3.379732 18 H 4.917161 1.799524 5.560545 3.717859 1.080706 19 H 4.047432 5.102516 5.938243 5.612963 4.022194 11 12 13 14 15 11 C 0.000000 12 H 2.639042 0.000000 13 H 4.573007 2.493389 0.000000 14 H 1.080277 3.719286 5.560526 0.000000 15 S 3.358871 4.515046 5.926881 3.409283 0.000000 16 O 3.469347 4.761382 6.616297 3.430129 1.407963 17 O 3.787667 5.220413 6.263327 3.621625 1.407347 18 H 2.704198 4.922503 6.000304 2.094282 3.798009 19 H 1.080260 2.443468 4.768974 1.797284 3.667228 16 17 18 19 16 O 0.000000 17 O 2.619246 0.000000 18 H 4.406832 3.183417 0.000000 19 H 3.419163 4.417946 3.725215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705040 0.5581908 0.5108126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7689103837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584231332E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023710 -0.000040327 -0.000008220 2 6 0.000080108 -0.000034789 0.000019834 3 6 0.000088183 -0.000002518 0.000050508 4 6 0.000067174 -0.000004940 0.000100932 5 6 0.000008412 -0.000001497 0.000033385 6 6 -0.000018639 -0.000030708 -0.000014931 7 1 0.000008991 0.000000376 0.000000777 8 1 0.000000067 -0.000005303 -0.000001922 9 1 0.000009062 -0.000005097 0.000002261 10 6 0.000101223 0.000017223 0.000034366 11 6 0.000157007 0.000032448 0.000169648 12 1 -0.000001995 0.000002322 0.000002875 13 1 -0.000009031 0.000000345 -0.000002236 14 1 0.000021681 0.000000583 0.000016386 15 16 -0.000399341 0.000092835 -0.000255389 16 8 0.000213339 -0.000080002 -0.000158601 17 8 -0.000372775 0.000052151 -0.000011159 18 1 0.000009808 0.000003224 0.000003783 19 1 0.000013017 0.000003674 0.000017702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399341 RMS 0.000098952 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037238 at pt 286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.31074 # 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 3.151941 0.188029 -0.623857 2 6 0 2.446375 1.159008 -0.012945 3 6 0 1.217859 0.874602 0.748626 4 6 0 0.815853 -0.550965 0.881044 5 6 0 1.624605 -1.546265 0.155706 6 6 0 2.721693 -1.203036 -0.546228 7 1 0 0.783591 2.922300 1.182144 8 1 0 4.057175 0.400872 -1.189613 9 1 0 2.753585 2.204109 -0.062340 10 6 0 0.505873 1.882662 1.279435 11 6 0 -0.231513 -0.945038 1.624751 12 1 0 1.294911 -2.582697 0.227154 13 1 0 3.323238 -1.941795 -1.073798 14 1 0 -0.849271 -0.270617 2.199664 15 16 0 -2.313728 -0.099587 -0.908130 16 8 0 -3.163026 -1.010916 -0.252189 17 8 0 -2.060845 1.284192 -0.868612 18 1 0 -0.411536 1.745408 1.833899 19 1 0 -0.535370 -1.976483 1.728488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875439 2.526227 1.487073 0.000000 5 C 2.438904 2.832358 2.525390 1.473369 0.000000 6 C 1.458149 2.437097 2.873107 2.468710 1.346894 7 H 4.043138 2.702274 2.137661 3.486441 4.661432 8 H 1.088499 2.134009 3.470289 3.962295 3.393910 9 H 2.130391 1.090437 2.187169 3.497887 3.922683 10 C 3.673688 2.441202 1.343454 2.485426 3.777812 11 C 4.217563 3.778907 2.485833 1.343640 2.442281 12 H 3.442339 3.922228 3.497254 2.187465 1.089951 13 H 2.183561 3.392533 3.960548 3.470273 2.133888 14 H 4.918570 4.219094 2.773097 2.142427 3.453274 15 S 5.480609 5.004398 4.020695 3.633065 4.328405 16 O 6.438511 6.019235 4.873291 4.162601 4.834706 17 O 5.332413 4.589430 3.678740 3.834643 4.758493 18 H 4.600475 3.452876 2.142674 2.772678 4.218686 19 H 4.880051 4.664192 3.487496 2.139174 2.706329 6 7 8 9 10 6 C 0.000000 7 H 4.874619 0.000000 8 H 2.184027 4.764366 0.000000 9 H 3.441482 2.438323 2.494344 0.000000 10 C 4.214788 1.080482 4.572051 2.637404 0.000000 11 C 3.674390 4.022766 5.303297 4.655557 2.942595 12 H 2.130092 5.610565 4.305695 5.012489 4.655030 13 H 1.089014 5.932832 2.457674 4.305353 5.301106 14 H 4.600122 3.727775 6.000943 4.921535 2.705521 15 S 5.167595 4.805667 6.396726 5.630279 4.082266 16 O 5.895192 5.753546 7.416415 6.736373 4.917264 17 O 5.400270 3.870377 6.189788 4.967400 3.400046 18 H 4.916854 1.799497 5.560466 3.718081 1.080698 19 H 4.047347 5.102570 5.937895 5.612632 4.022292 11 12 13 14 15 11 C 0.000000 12 H 2.639161 0.000000 13 H 4.572957 2.493460 0.000000 14 H 1.080275 3.719412 5.560416 0.000000 15 S 3.386133 4.525150 5.932669 3.439807 0.000000 16 O 3.481525 4.751154 6.604029 3.451534 1.407866 17 O 3.812189 5.235898 6.279924 3.646870 1.407251 18 H 2.704562 4.922000 5.999892 2.095174 3.813275 19 H 1.080263 2.443650 4.768948 1.797364 3.692837 16 17 18 19 16 O 0.000000 17 O 2.619600 0.000000 18 H 4.418120 3.199454 0.000000 19 H 3.429282 4.438919 3.725442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629773 0.5557762 0.5090375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5089325216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132033606968E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022297 -0.000039425 -0.000007014 2 6 0.000074186 -0.000033748 0.000017215 3 6 0.000080725 -0.000003092 0.000044924 4 6 0.000061316 -0.000005827 0.000095374 5 6 0.000008086 -0.000002396 0.000032903 6 6 -0.000017315 -0.000030321 -0.000011758 7 1 0.000008011 0.000000161 0.000000047 8 1 0.000000083 -0.000005152 -0.000001662 9 1 0.000008365 -0.000004899 0.000001929 10 6 0.000091258 0.000015606 0.000025879 11 6 0.000148958 0.000030717 0.000157764 12 1 -0.000001824 0.000002143 0.000002909 13 1 -0.000008456 0.000000237 -0.000001725 14 1 0.000020698 0.000000387 0.000014962 15 16 -0.000371336 0.000092518 -0.000227146 16 8 0.000213611 -0.000067137 -0.000161323 17 8 -0.000359996 0.000043618 -0.000002798 18 1 0.000008837 0.000003012 0.000002907 19 1 0.000012497 0.000003599 0.000016612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371336 RMS 0.000093418 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041206234 at pt 286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.58004 # 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 3.153872 0.184878 -0.624561 2 6 0 2.451597 1.156916 -0.011547 3 6 0 1.223687 0.874551 0.751795 4 6 0 0.821285 -0.550619 0.887265 5 6 0 1.625274 -1.546917 0.157997 6 6 0 2.720758 -1.205334 -0.547228 7 1 0 0.790548 2.923196 1.181910 8 1 0 4.058523 0.396180 -1.191830 9 1 0 2.761015 2.201365 -0.060598 10 6 0 0.512422 1.883868 1.281130 11 6 0 -0.221876 -0.943452 1.637443 12 1 0 1.293477 -2.582686 0.229428 13 1 0 3.318899 -1.944787 -1.077654 14 1 0 -0.836099 -0.268065 2.215000 15 16 0 -2.321983 -0.095789 -0.915835 16 8 0 -3.155575 -1.019945 -0.257889 17 8 0 -2.080025 1.289619 -0.868746 18 1 0 -0.404677 1.747982 1.836428 19 1 0 -0.526164 -1.974570 1.743196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473154 0.000000 4 C 2.875332 2.526155 1.487074 0.000000 5 C 2.438877 2.832362 2.525347 1.473377 0.000000 6 C 1.458169 2.437135 2.873082 2.468688 1.346888 7 H 4.043145 2.702437 2.137652 3.486424 4.661231 8 H 1.088502 2.134009 3.470274 3.962167 3.393871 9 H 2.130402 1.090421 2.187188 3.497772 3.922666 10 C 3.673620 2.441286 1.343434 2.485408 3.777586 11 C 4.217281 3.778647 2.485791 1.343603 2.442312 12 H 3.442350 3.922236 3.497173 2.187466 1.089958 13 H 2.183574 3.392544 3.960487 3.470257 2.133893 14 H 4.918143 4.218653 2.772952 2.142345 3.453271 15 S 5.490774 5.017377 4.036623 3.652146 4.340475 16 O 6.433907 6.019949 4.877142 4.164980 4.827751 17 O 5.354789 4.613892 3.703100 3.858452 4.778010 18 H 4.600329 3.452923 2.142634 2.772627 4.218316 19 H 4.879769 4.663946 3.487455 2.139129 2.706368 6 7 8 9 10 6 C 0.000000 7 H 4.874463 0.000000 8 H 2.184027 4.764462 0.000000 9 H 3.441516 2.438771 2.494374 0.000000 10 C 4.214595 1.080464 4.572043 2.637652 0.000000 11 C 3.674297 4.022870 5.302943 4.655196 2.942769 12 H 2.130123 5.610249 4.305705 5.012477 4.654700 13 H 1.088997 5.932574 2.457683 4.305370 5.300827 14 H 4.599958 3.727923 6.000420 4.920941 2.705816 15 S 5.176504 4.816913 6.405393 5.643156 4.096284 16 O 5.886372 5.761360 7.410861 6.739569 4.924927 17 O 5.419934 3.887667 6.211633 4.991999 3.419924 18 H 4.916527 1.799468 5.560383 3.718315 1.080690 19 H 4.047254 5.102635 5.937523 5.612276 4.022400 11 12 13 14 15 11 C 0.000000 12 H 2.639297 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080274 3.719551 5.560303 0.000000 15 S 3.412947 4.535177 5.938394 3.469821 0.000000 16 O 3.493526 4.740644 6.591370 3.472819 1.407776 17 O 3.836705 5.251785 6.297095 3.671951 1.407166 18 H 2.704964 4.921469 5.999452 2.096161 3.827598 19 H 1.080268 2.443848 4.768919 1.797447 3.718229 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 4.428885 3.214787 0.000000 19 H 3.439397 4.460006 3.725700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556903 0.5534353 0.5072861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2554363571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456844538E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021136 -0.000038643 -0.000005728 2 6 0.000068723 -0.000032678 0.000014780 3 6 0.000073703 -0.000003322 0.000039594 4 6 0.000055536 -0.000006171 0.000089311 5 6 0.000007504 -0.000003137 0.000032167 6 6 -0.000015979 -0.000029932 -0.000008686 7 1 0.000007162 -0.000000040 -0.000000573 8 1 0.000000120 -0.000005030 -0.000001396 9 1 0.000007725 -0.000004720 0.000001618 10 6 0.000082395 0.000014280 0.000018279 11 6 0.000139857 0.000029482 0.000145345 12 1 -0.000001690 0.000001996 0.000002913 13 1 -0.000007867 0.000000099 -0.000001239 14 1 0.000019583 0.000000278 0.000013522 15 16 -0.000343115 0.000092186 -0.000198859 16 8 0.000213258 -0.000054714 -0.000163790 17 8 -0.000347880 0.000033650 0.000005182 18 1 0.000007982 0.000002839 0.000002116 19 1 0.000011848 0.000003576 0.000015443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347880 RMS 0.000088042 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044765964 at pt 286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.84934 # 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 3.155820 0.181606 -0.625188 2 6 0 2.456751 1.154746 -0.010266 3 6 0 1.229371 0.874469 0.754731 4 6 0 0.826616 -0.550298 0.893367 5 6 0 1.625921 -1.547642 0.160377 6 6 0 2.719861 -1.207748 -0.548045 7 1 0 0.797199 2.924089 1.181113 8 1 0 4.059943 0.391328 -1.193887 9 1 0 2.768356 2.198540 -0.059049 10 6 0 0.518705 1.885074 1.282365 11 6 0 -0.212377 -0.941835 1.649917 12 1 0 1.292030 -2.582741 0.231864 13 1 0 3.314663 -1.947927 -1.081172 14 1 0 -0.823077 -0.265454 2.230038 15 16 0 -2.329943 -0.091859 -0.923231 16 8 0 -3.147693 -1.029042 -0.264012 17 8 0 -2.099660 1.295178 -0.868405 18 1 0 -0.398148 1.750590 1.838393 19 1 0 -0.517064 -1.972626 1.757762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875219 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437173 2.873050 2.468661 1.346883 7 H 4.043146 2.702604 2.137643 3.486406 4.661016 8 H 1.088504 2.134009 3.470257 3.962032 3.393833 9 H 2.130415 1.090405 2.187208 3.497651 3.922651 10 C 3.673546 2.441371 1.343416 2.485390 3.777344 11 C 4.216986 3.778373 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497087 2.187469 1.089965 13 H 2.183589 3.392556 3.960417 3.470238 2.133898 14 H 4.917703 4.218199 2.772814 2.142268 3.453273 15 S 5.500655 5.029907 4.051921 3.670703 4.352283 16 O 6.428871 6.020225 4.880561 4.166996 4.820419 17 O 5.377664 4.638643 3.727468 3.882359 4.797914 18 H 4.600178 3.452973 2.142599 2.772582 4.217930 19 H 4.879471 4.663684 3.487413 2.139082 2.706407 6 7 8 9 10 6 C 0.000000 7 H 4.874289 0.000000 8 H 2.184027 4.764557 0.000000 9 H 3.441551 2.439238 2.494408 0.000000 10 C 4.214384 1.080447 4.572031 2.637912 0.000000 11 C 3.674203 4.022983 5.302572 4.654814 2.942956 12 H 2.130156 5.609912 4.305717 5.012467 4.654348 13 H 1.088980 5.932293 2.457694 4.305389 5.300526 14 H 4.599790 3.728100 5.999876 4.920323 2.706148 15 S 5.185219 4.827342 6.413842 5.655563 4.109466 16 O 5.877142 5.768692 7.404872 6.742324 4.932122 17 O 5.440134 3.904571 6.234068 5.016842 3.439422 18 H 4.916181 1.799437 5.560297 3.718561 1.080682 19 H 4.047156 5.102708 5.937130 5.611899 4.022520 11 12 13 14 15 11 C 0.000000 12 H 2.639448 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719703 5.560190 0.000000 15 S 3.439133 4.545044 5.944031 3.499126 0.000000 16 O 3.505254 4.729800 6.578309 3.493879 1.407692 17 O 3.861089 5.268056 6.314895 3.696699 1.407092 18 H 2.705400 4.920915 5.998988 2.097233 3.840966 19 H 1.080275 2.444060 4.768888 1.797532 3.743198 16 17 18 19 16 O 0.000000 17 O 2.620241 0.000000 18 H 4.439196 3.229443 0.000000 19 H 3.449366 4.481061 3.725987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486737 0.5511729 0.5055588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0089030631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\shenjy3_m3_irc.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132854557514E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020186 -0.000037961 -0.000004392 2 6 0.000063697 -0.000031586 0.000012534 3 6 0.000067109 -0.000003251 0.000034508 4 6 0.000049900 -0.000006046 0.000082879 5 6 0.000006689 -0.000003722 0.000031204 6 6 -0.000014652 -0.000029521 -0.000005763 7 1 0.000006437 -0.000000218 -0.000001094 8 1 0.000000177 -0.000004931 -0.000001121 9 1 0.000007140 -0.000004559 0.000001335 10 6 0.000074527 0.000013234 0.000011474 11 6 0.000129931 0.000028668 0.000132684 12 1 -0.000001588 0.000001885 0.000002885 13 1 -0.000007267 -0.000000060 -0.000000784 14 1 0.000018354 0.000000243 0.000012086 15 16 -0.000315146 0.000092011 -0.000170942 16 8 0.000212400 -0.000042593 -0.000166020 17 8 -0.000336210 0.000022109 0.000012904 18 1 0.000007230 0.000002701 0.000001400 19 1 0.000011088 0.000003597 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082906 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048837269 at pt 381 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.11864 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11864 2 -0.00952 -11.84934 3 -0.00948 -11.58004 4 -0.00943 -11.31074 5 -0.00938 -11.04143 6 -0.00933 -10.77213 7 -0.00928 -10.50282 8 -0.00922 -10.23352 9 -0.00917 -9.96422 10 -0.00910 -9.69492 11 -0.00904 -9.42562 12 -0.00897 -9.15632 13 -0.00890 -8.88702 14 -0.00882 -8.61771 15 -0.00874 -8.34840 16 -0.00865 -8.07909 17 -0.00856 -7.80978 18 -0.00845 -7.54046 19 -0.00835 -7.27114 20 -0.00823 -7.00182 21 -0.00811 -6.73249 22 -0.00798 -6.46317 23 -0.00784 -6.19384 24 -0.00768 -5.92452 25 -0.00752 -5.65520 26 -0.00734 -5.38588 27 -0.00715 -5.11656 28 -0.00695 -4.84724 29 -0.00673 -4.57792 30 -0.00649 -4.30860 31 -0.00623 -4.03929 32 -0.00595 -3.76997 33 -0.00564 -3.50066 34 -0.00530 -3.23135 35 -0.00494 -2.96205 36 -0.00454 -2.69275 37 -0.00411 -2.42345 38 -0.00364 -2.15416 39 -0.00314 -1.88486 40 -0.00262 -1.61557 41 -0.00207 -1.34629 42 -0.00151 -1.07700 43 -0.00097 -0.80773 44 -0.00050 -0.53846 45 -0.00014 -0.26923 46 0.00000 0.00000 47 -0.00020 0.26924 48 -0.00093 0.53843 49 -0.00239 0.80767 50 -0.00482 1.07694 51 -0.00833 1.34623 52 -0.01291 1.61552 53 -0.01840 1.88483 54 -0.02452 2.15413 55 -0.03097 2.42343 56 -0.03741 2.69272 57 -0.04353 2.96198 58 -0.04904 3.23116 59 -0.05372 3.50012 60 -0.05745 3.76864 61 -0.06033 4.03675 62 -0.06256 4.30498 63 -0.06428 4.57325 64 -0.06565 4.84155 65 -0.06676 5.11016 66 -0.06768 5.37903 67 -0.06846 5.64800 68 -0.06912 5.91696 69 -0.06968 6.18587 70 -0.07015 6.45474 71 -0.07056 6.72362 72 -0.07093 6.99259 73 -0.07126 7.26165 74 -0.07156 7.53079 75 -0.07184 7.79998 76 -0.07210 8.06920 77 -0.07234 8.33844 78 -0.07257 8.60769 79 -0.07279 8.87695 80 -0.07299 9.14622 81 -0.07318 9.41550 82 -0.07336 9.68479 83 -0.07354 9.95409 84 -0.07370 10.22339 85 -0.07385 10.49270 86 -0.07400 10.76201 87 -0.07414 11.03133 88 -0.07427 11.30065 89 -0.07439 11.56997 90 -0.07450 11.83930 91 -0.07460 12.10862 92 -0.07470 12.37794 93 -0.07479 12.64727 94 -0.07487 12.91659 95 -0.07494 13.18591 96 -0.07500 13.45524 97 -0.07506 13.72456 98 -0.07510 13.99388 99 -0.07514 14.26321 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155820 0.181606 -0.625188 2 6 0 2.456751 1.154746 -0.010266 3 6 0 1.229371 0.874469 0.754731 4 6 0 0.826616 -0.550298 0.893367 5 6 0 1.625921 -1.547642 0.160377 6 6 0 2.719861 -1.207748 -0.548045 7 1 0 0.797199 2.924089 1.181113 8 1 0 4.059943 0.391328 -1.193887 9 1 0 2.768356 2.198540 -0.059049 10 6 0 0.518705 1.885074 1.282365 11 6 0 -0.212377 -0.941835 1.649917 12 1 0 1.292030 -2.582741 0.231864 13 1 0 3.314663 -1.947927 -1.081172 14 1 0 -0.823077 -0.265454 2.230038 15 16 0 -2.329943 -0.091859 -0.923231 16 8 0 -3.147693 -1.029042 -0.264012 17 8 0 -2.099660 1.295178 -0.868405 18 1 0 -0.398148 1.750590 1.838393 19 1 0 -0.517064 -1.972626 1.757762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875219 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437173 2.873050 2.468661 1.346883 7 H 4.043146 2.702604 2.137643 3.486406 4.661016 8 H 1.088504 2.134009 3.470257 3.962032 3.393833 9 H 2.130415 1.090405 2.187208 3.497651 3.922651 10 C 3.673546 2.441371 1.343416 2.485390 3.777344 11 C 4.216986 3.778373 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497087 2.187469 1.089965 13 H 2.183589 3.392556 3.960417 3.470238 2.133898 14 H 4.917703 4.218199 2.772814 2.142268 3.453273 15 S 5.500655 5.029907 4.051921 3.670703 4.352283 16 O 6.428871 6.020225 4.880561 4.166996 4.820419 17 O 5.377664 4.638643 3.727468 3.882359 4.797914 18 H 4.600178 3.452973 2.142599 2.772582 4.217930 19 H 4.879471 4.663684 3.487413 2.139082 2.706407 6 7 8 9 10 6 C 0.000000 7 H 4.874289 0.000000 8 H 2.184027 4.764557 0.000000 9 H 3.441551 2.439238 2.494408 0.000000 10 C 4.214384 1.080447 4.572031 2.637912 0.000000 11 C 3.674203 4.022983 5.302572 4.654814 2.942956 12 H 2.130156 5.609912 4.305717 5.012467 4.654348 13 H 1.088980 5.932293 2.457694 4.305389 5.300526 14 H 4.599790 3.728100 5.999876 4.920323 2.706148 15 S 5.185219 4.827342 6.413842 5.655563 4.109466 16 O 5.877142 5.768692 7.404872 6.742324 4.932122 17 O 5.440134 3.904571 6.234068 5.016842 3.439422 18 H 4.916181 1.799437 5.560297 3.718561 1.080682 19 H 4.047156 5.102708 5.937130 5.611899 4.022520 11 12 13 14 15 11 C 0.000000 12 H 2.639448 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719703 5.560190 0.000000 15 S 3.439133 4.545044 5.944031 3.499126 0.000000 16 O 3.505254 4.729800 6.578309 3.493879 1.407692 17 O 3.861089 5.268056 6.314895 3.696699 1.407092 18 H 2.705400 4.920915 5.998988 2.097233 3.840966 19 H 1.080275 2.444060 4.768888 1.797532 3.743198 16 17 18 19 16 O 0.000000 17 O 2.620241 0.000000 18 H 4.439196 3.229443 0.000000 19 H 3.449366 4.481061 3.725987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486737 0.5511729 0.5055588 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968031 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930891 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188132 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123516 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.842795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389934 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838013 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854294 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837127 Mulliken charges: 1 1 C -0.155890 2 C -0.149573 3 C 0.031969 4 C 0.069109 5 C -0.188132 6 C -0.123516 7 H 0.157205 8 H 0.148142 9 H 0.150638 10 C -0.330072 11 C -0.389934 12 H 0.152480 13 H 0.145166 14 H 0.161987 15 S 1.145706 16 O -0.576602 17 O -0.570554 18 H 0.159001 19 H 0.162873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007748 2 C 0.001065 3 C 0.031969 4 C 0.069109 5 C -0.035652 6 C 0.021650 10 C -0.013867 11 C -0.065074 15 S 1.145706 16 O -0.576602 17 O -0.570554 APT charges: 1 1 C -0.155890 2 C -0.149573 3 C 0.031969 4 C 0.069109 5 C -0.188132 6 C -0.123516 7 H 0.157205 8 H 0.148142 9 H 0.150638 10 C -0.330072 11 C -0.389934 12 H 0.152480 13 H 0.145166 14 H 0.161987 15 S 1.145706 16 O -0.576602 17 O -0.570554 18 H 0.159001 19 H 0.162873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007748 2 C 0.001065 3 C 0.031969 4 C 0.069109 5 C -0.035652 6 C 0.021650 10 C -0.013867 11 C -0.065074 15 S 1.145706 16 O -0.576602 17 O -0.570554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4934 Tot= 1.9091 N-N= 3.220089030631D+02 E-N=-5.727538041256D+02 KE=-3.406294345932D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.259 13.845 114.515 -39.665 -1.436 43.585 This type of calculation cannot be archived. IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:53:47 2017.