Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\end oIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28037 0.70093 0. C 1.36813 0.46999 0.77256 C 2.3063 1.53676 1.11188 C 2.03321 2.8705 0.58355 C 0.86009 3.04556 -0.26717 C 0.01736 2.02093 -0.53572 H -0.42365 -0.09435 -0.24539 H 1.58108 -0.52191 1.17006 H 0.68598 4.04373 -0.66997 H -0.86567 2.15106 -1.15755 O 4.56322 3.0042 -0.21788 S 4.86148 1.59233 -0.05817 O 4.61306 0.48984 -0.9276 C 2.92526 3.89384 0.75581 H 2.85391 4.8215 0.20097 H 3.68257 3.91398 1.53189 C 3.47432 1.25141 1.77743 H 4.04094 2.00149 2.31667 H 3.70594 0.24492 2.10235 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280374 0.700935 0.000000 2 6 0 1.368127 0.469989 0.772555 3 6 0 2.306297 1.536761 1.111883 4 6 0 2.033213 2.870497 0.583551 5 6 0 0.860092 3.045560 -0.267170 6 6 0 0.017363 2.020927 -0.535717 7 1 0 -0.423647 -0.094352 -0.245394 8 1 0 1.581076 -0.521913 1.170063 9 1 0 0.685979 4.043732 -0.669971 10 1 0 -0.865666 2.151061 -1.157546 11 8 0 4.563223 3.004196 -0.217878 12 16 0 4.861476 1.592335 -0.058172 13 8 0 4.613059 0.489837 -0.927599 14 6 0 2.925262 3.893841 0.755810 15 1 0 2.853910 4.821505 0.200973 16 1 0 3.682571 3.913985 1.531889 17 6 0 3.474318 1.251412 1.777434 18 1 0 4.040944 2.001491 2.316668 19 1 0 3.705944 0.244919 2.102353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498099 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459653 0.000000 6 C 1.448636 2.437529 2.861507 2.457271 1.353581 7 H 1.090112 2.136622 3.457647 3.938736 3.392272 8 H 2.134533 1.089601 2.183453 3.472300 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948294 3.457240 2.138022 11 O 4.867780 4.196642 3.002556 2.657276 3.703690 12 S 4.667384 3.762081 2.810882 3.169318 4.262231 13 O 4.435895 3.663400 3.252182 3.821874 4.588316 14 C 4.214419 3.761344 2.462871 1.368451 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710802 16 H 4.923954 4.218335 2.778800 2.169929 3.457913 17 C 3.696427 2.460984 1.374284 2.474586 3.772738 18 H 4.604377 3.445828 2.162517 2.791030 4.228962 19 H 4.045042 2.698964 2.146834 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087817 2.463591 4.306867 2.495503 0.000000 11 O 4.661833 5.871169 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858409 13 O 4.859859 5.116159 3.823185 5.302688 5.729657 14 C 3.692117 5.303139 4.634363 2.658892 4.590136 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720831 5.570226 17 C 4.230054 4.593152 2.664197 4.643455 5.315914 18 H 4.932107 5.557814 3.705836 4.934222 6.013930 19 H 4.870241 4.762409 2.443821 5.589003 5.929582 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613080 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050929 4.317369 1.084537 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951670 18 H 2.775269 2.545692 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172294 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713222 1.082705 1.801028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575141 0.8107543 0.6888726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623749792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825146078E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645449 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808468 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529623 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 APT charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4956 Tot= 2.8931 N-N= 3.410623749792D+02 E-N=-6.107049623297D+02 KE=-3.438850915855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.476 5.274 124.270 19.026 1.582 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000329 0.000000114 0.000000072 2 6 0.000000001 -0.000000100 -0.000000040 3 6 -0.000001099 0.000000209 0.000002026 4 6 0.000002570 0.000001462 0.000000458 5 6 -0.000001020 -0.000000560 -0.000000828 6 6 0.000000674 0.000000600 0.000000615 7 1 -0.000000079 -0.000000106 -0.000000033 8 1 -0.000000054 0.000000053 -0.000000115 9 1 0.000000137 -0.000000212 -0.000000168 10 1 -0.000000031 0.000000112 -0.000000064 11 8 -0.000000754 0.000001683 0.000001162 12 16 -0.000002855 0.000000013 0.000002441 13 8 0.000000012 0.000000137 0.000000296 14 6 0.000000733 -0.000004066 -0.000003581 15 1 -0.000000361 0.000000523 0.000001174 16 1 -0.000000135 -0.000000386 0.000000241 17 6 0.000001876 0.000000365 -0.000003631 18 1 0.000000065 -0.000000642 -0.000000185 19 1 -0.000000008 0.000000802 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004066 RMS 0.000001233 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557584 -1.160411 -0.210930 2 6 0 -1.468668 -1.391585 0.562225 3 6 0 -0.531090 -0.325682 0.897332 4 6 0 -0.802561 1.003934 0.369984 5 6 0 -1.974692 1.182663 -0.477632 6 6 0 -2.819899 0.158127 -0.745865 7 1 0 -3.261334 -1.956320 -0.455310 8 1 0 -1.256415 -2.383509 0.959836 9 1 0 -2.148843 2.180917 -0.880047 10 1 0 -3.703228 0.290364 -1.366706 11 8 0 1.709887 1.146749 -0.421394 12 16 0 2.019370 -0.269565 -0.262559 13 8 0 1.773755 -1.370151 -1.137849 14 6 0 0.104721 2.022312 0.532889 15 1 0 0.039655 2.945259 -0.031295 16 1 0 0.842531 2.051467 1.328331 17 6 0 0.648374 -0.611606 1.552447 18 1 0 1.201836 0.136678 2.108473 19 1 0 0.876583 -1.618892 1.878096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355341 0.000000 3 C 2.455952 1.458595 0.000000 4 C 2.846394 2.493825 1.455909 0.000000 5 C 2.429175 2.822076 2.499924 1.457494 0.000000 6 C 1.446896 2.436910 2.858813 2.455638 1.354989 7 H 1.090163 2.137277 3.455843 3.935705 3.392515 8 H 2.135346 1.089523 2.182809 3.468239 3.911498 9 H 3.432093 3.912231 3.472642 2.181821 1.090311 10 H 2.180152 3.397496 3.945610 3.455306 2.138805 11 O 4.855780 4.184956 2.988155 2.638006 3.685184 12 S 4.663130 3.755743 2.802381 3.159938 4.255321 13 O 4.434373 3.661149 3.247335 3.814085 4.582968 14 C 4.215550 3.759136 2.459705 1.373606 2.459700 15 H 4.861527 4.629850 3.447775 2.153856 2.713587 16 H 4.924051 4.217009 2.779107 2.173036 3.457321 17 C 3.699845 2.463894 1.379153 2.472530 3.771087 18 H 4.603837 3.443554 2.164179 2.791431 4.227571 19 H 4.045706 2.698775 2.148449 3.460223 4.639821 6 7 8 9 10 6 C 0.000000 7 H 2.179490 0.000000 8 H 3.437122 2.490949 0.000000 9 H 2.135415 4.305202 5.001558 0.000000 10 H 1.087750 2.464448 4.306888 2.495423 0.000000 11 O 4.647754 5.860309 4.813467 4.021153 5.561369 12 S 4.882113 5.546902 4.085802 4.874439 5.854980 13 O 4.857050 5.114838 3.822186 5.297482 5.727741 14 C 3.696457 5.304373 4.631008 2.664600 4.594407 15 H 4.056570 5.924676 5.572962 2.468627 4.779221 16 H 4.615238 6.007116 4.920405 3.720485 5.570335 17 C 4.231269 4.596211 2.668155 4.641081 5.317089 18 H 4.931740 5.556394 3.703203 4.933277 6.013330 19 H 4.868978 4.762457 2.444897 5.585616 5.928631 11 12 13 14 15 11 O 0.000000 12 S 1.458408 0.000000 13 O 2.617665 1.427497 0.000000 14 C 2.062481 3.090521 4.133503 0.000000 15 H 2.485255 3.782572 4.780620 1.083683 0.000000 16 H 2.152291 3.050094 4.319339 1.085330 1.814403 17 C 2.848626 2.300188 3.013231 2.876210 3.940821 18 H 2.771026 2.540706 3.624394 2.691049 3.717177 19 H 3.691994 2.776517 3.156376 3.957742 5.017738 16 17 18 19 16 H 0.000000 17 C 2.679531 0.000000 18 H 2.098605 1.084165 0.000000 19 H 3.711461 1.082937 1.800247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663283 0.8141189 0.6909762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281497261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -5.362076 -3.519546 -0.398951 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557958722055E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147112 0.000235886 -0.000061595 2 6 0.000201007 0.000172508 0.000189697 3 6 -0.000352303 0.000147412 -0.000561375 4 6 -0.000156443 -0.000771369 -0.000285486 5 6 0.000406683 0.000042911 0.000198319 6 6 -0.000025506 -0.000189764 0.000126920 7 1 0.000001540 0.000005437 0.000007587 8 1 0.000001946 0.000008297 0.000004871 9 1 0.000023115 -0.000003964 0.000007071 10 1 0.000003249 0.000014540 0.000013733 11 8 -0.002411641 0.001277173 0.001138000 12 16 -0.001203978 -0.000226610 0.001943594 13 8 -0.000261046 0.000301330 0.000125078 14 6 0.002407429 -0.000873786 -0.001284699 15 1 0.000156620 -0.000119491 -0.000118084 16 1 -0.000187642 0.000063461 0.000007042 17 6 0.001600515 0.000013603 -0.001421092 18 1 -0.000097048 -0.000089861 0.000043090 19 1 0.000040614 -0.000007713 -0.000072669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411641 RMS 0.000709762 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 = 0.000003060 at pt 43 Maximum DWI gradient std dev = 0.071723277 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558236 -1.159052 -0.210980 2 6 0 -1.467915 -1.390301 0.563265 3 6 0 -0.531919 -0.325100 0.893784 4 6 0 -0.801747 0.999524 0.367813 5 6 0 -1.972214 1.182469 -0.476372 6 6 0 -2.819861 0.157503 -0.744878 7 1 0 -3.261169 -1.956005 -0.454539 8 1 0 -1.256194 -2.382367 0.960544 9 1 0 -2.146599 2.180622 -0.878720 10 1 0 -3.703073 0.292024 -1.365274 11 8 0 1.694256 1.153371 -0.413521 12 16 0 2.015271 -0.269391 -0.256163 13 8 0 1.772023 -1.368251 -1.137116 14 6 0 0.122713 2.013161 0.521147 15 1 0 0.060394 2.932577 -0.049851 16 1 0 0.837508 2.053434 1.337640 17 6 0 0.660086 -0.611395 1.539033 18 1 0 1.198088 0.134456 2.113687 19 1 0 0.882751 -1.619287 1.867493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357104 0.000000 3 C 2.453965 1.456017 0.000000 4 C 2.842482 2.488623 1.450546 0.000000 5 C 2.428286 2.820338 2.494904 1.454685 0.000000 6 C 1.444580 2.436122 2.855311 2.453542 1.356892 7 H 1.090216 2.138155 3.453496 3.931943 3.392919 8 H 2.136418 1.089427 2.182059 3.463386 3.909663 9 H 3.430560 3.910425 3.468084 2.181161 1.090231 10 H 2.179144 3.397854 3.942133 3.452802 2.139840 11 O 4.844792 4.174171 2.975025 2.619959 3.667124 12 S 4.659453 3.749732 2.795292 3.151997 4.249285 13 O 4.433130 3.659096 3.243589 3.807292 4.578435 14 C 4.217396 3.757050 2.456596 1.380434 2.464511 15 H 4.860516 4.625896 3.442926 2.157411 2.715933 16 H 4.924365 4.215916 2.780245 2.176798 3.455975 17 C 3.704062 2.467227 1.385347 2.470582 3.769457 18 H 4.602957 3.440388 2.166166 2.792089 4.225820 19 H 4.046265 2.697977 2.150423 3.456118 4.636202 6 7 8 9 10 6 C 0.000000 7 H 2.178524 0.000000 8 H 3.435761 2.490817 0.000000 9 H 2.136400 4.305099 4.999658 0.000000 10 H 1.087681 2.465431 4.306856 2.495226 0.000000 11 O 4.634523 5.850311 4.805690 4.002977 5.547875 12 S 4.878482 5.542999 4.080139 4.869425 5.851904 13 O 4.854604 5.113159 3.820826 5.293097 5.725841 14 C 3.702031 5.306308 4.627647 2.671601 4.599733 15 H 4.059553 5.924085 5.568028 2.474526 4.781898 16 H 4.616036 6.007218 4.919565 3.719318 5.570027 17 C 4.232905 4.599842 2.672662 4.638790 5.318677 18 H 4.931110 5.554349 3.699681 4.932365 6.012436 19 H 4.867320 4.762067 2.445390 5.581931 5.927367 11 12 13 14 15 11 O 0.000000 12 S 1.466991 0.000000 13 O 2.624541 1.429245 0.000000 14 C 2.020542 3.065294 4.111448 0.000000 15 H 2.442813 3.757220 4.754886 1.084089 0.000000 16 H 2.147253 3.053334 4.325005 1.085916 1.817121 17 C 2.827786 2.275131 2.995165 2.865860 3.929875 18 H 2.769683 2.539108 3.627017 2.687404 3.715471 19 H 3.680923 2.759481 3.143485 3.947782 5.007189 16 17 18 19 16 H 0.000000 17 C 2.678311 0.000000 18 H 2.101129 1.084420 0.000000 19 H 3.711021 1.083196 1.798796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745860 0.8172294 0.6928707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7615484173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620346077415E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-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 -0.000292142 0.000484778 -0.000111007 2 6 0.000358410 0.000408227 0.000396969 3 6 -0.000605694 0.000239962 -0.001197832 4 6 -0.000142490 -0.001574245 -0.000675372 5 6 0.000832886 0.000042450 0.000467732 6 6 -0.000044532 -0.000357805 0.000292037 7 1 0.000006917 0.000008684 0.000014766 8 1 0.000005720 0.000023762 0.000013682 9 1 0.000051697 -0.000007625 0.000027360 10 1 0.000005721 0.000036289 0.000029628 11 8 -0.005976508 0.002999074 0.002954670 12 16 -0.002927862 -0.000324147 0.004744915 13 8 -0.000643797 0.000669083 0.000281342 14 6 0.005650955 -0.002421733 -0.003251555 15 1 0.000436052 -0.000272577 -0.000374173 16 1 -0.000306169 0.000101182 0.000106639 17 6 0.003640252 0.000087894 -0.003615737 18 1 -0.000170646 -0.000134958 0.000109614 19 1 0.000121230 -0.000008294 -0.000213678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976508 RMS 0.001715025 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 = 0.000004388 at pt 68 Maximum DWI gradient std dev = 0.039727212 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559035 -1.157593 -0.211217 2 6 0 -1.467071 -1.388927 0.564427 3 6 0 -0.533354 -0.324394 0.890071 4 6 0 -0.801529 0.994806 0.365658 5 6 0 -1.969783 1.182384 -0.474846 6 6 0 -2.819930 0.156573 -0.743909 7 1 0 -3.260834 -1.955843 -0.454021 8 1 0 -1.255887 -2.381249 0.961068 9 1 0 -2.144546 2.180276 -0.877429 10 1 0 -3.702786 0.293537 -1.364174 11 8 0 1.678759 1.161015 -0.405677 12 16 0 2.011530 -0.269623 -0.250029 13 8 0 1.770336 -1.366758 -1.136515 14 6 0 0.141334 2.004101 0.509453 15 1 0 0.079118 2.920991 -0.066565 16 1 0 0.830771 2.056793 1.347572 17 6 0 0.671887 -0.610994 1.526087 18 1 0 1.193119 0.131970 2.120055 19 1 0 0.887757 -1.619406 1.858409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359237 0.000000 3 C 2.451620 1.452963 0.000000 4 C 2.838034 2.482869 1.444720 0.000000 5 C 2.427387 2.818589 2.489318 1.451362 0.000000 6 C 1.441824 2.435270 2.851253 2.451064 1.359203 7 H 1.090265 2.139210 3.450704 3.927644 3.393481 8 H 2.137705 1.089324 2.181226 3.458136 3.907810 9 H 3.428850 3.908597 3.463144 2.180436 1.090140 10 H 2.177901 3.398325 3.938116 3.449840 2.141087 11 O 4.834528 4.164078 2.962912 2.602770 3.649260 12 S 4.656185 3.743907 2.789132 3.145019 4.243785 13 O 4.432086 3.657116 3.240457 3.801052 4.574322 14 C 4.219913 3.755346 2.453969 1.388648 2.469995 15 H 4.859591 4.622147 3.438430 2.161607 2.717985 16 H 4.924722 4.215018 2.782120 2.180911 3.453824 17 C 3.708889 2.470852 1.392574 2.469037 3.768071 18 H 4.601789 3.436526 2.168372 2.793030 4.223841 19 H 4.046851 2.696799 2.152741 3.451970 4.632455 6 7 8 9 10 6 C 0.000000 7 H 2.177322 0.000000 8 H 3.434198 2.490634 0.000000 9 H 2.137603 4.304980 4.997729 0.000000 10 H 1.087623 2.466457 4.306802 2.494959 0.000000 11 O 4.621851 5.840952 4.798727 3.984860 5.534642 12 S 4.875301 5.539203 4.074523 4.865039 5.849092 13 O 4.852341 5.111310 3.819303 5.289128 5.723939 14 C 3.708552 5.308878 4.624660 2.679501 4.605840 15 H 4.062669 5.923589 5.563454 2.480088 4.784360 16 H 4.616572 6.007346 4.919324 3.717309 5.569181 17 C 4.234953 4.603883 2.677567 4.636850 5.320672 18 H 4.930259 5.551804 3.695559 4.931580 6.011310 19 H 4.865501 4.761442 2.445575 5.578285 5.926000 11 12 13 14 15 11 O 0.000000 12 S 1.477053 0.000000 13 O 2.632897 1.430992 0.000000 14 C 1.977861 3.040438 4.089688 0.000000 15 H 2.402367 3.734688 4.731787 1.084599 0.000000 16 H 2.143685 3.059204 4.332917 1.086528 1.819782 17 C 2.808117 2.250725 2.977788 2.855478 3.919546 18 H 2.770217 2.539364 3.631062 2.684244 3.714963 19 H 3.671854 2.744137 3.132467 3.937847 4.997463 16 17 18 19 16 H 0.000000 17 C 2.678469 0.000000 18 H 2.105462 1.084654 0.000000 19 H 3.711959 1.083482 1.796948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823038 0.8201584 0.6946016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0689650841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746362521414E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-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 -0.000528931 0.000841593 -0.000224366 2 6 0.000576325 0.000759281 0.000706107 3 6 -0.001080290 0.000370605 -0.002072650 4 6 -0.000247352 -0.002678987 -0.001197407 5 6 0.001369784 0.000057913 0.000916003 6 6 -0.000096312 -0.000664176 0.000510948 7 1 0.000019399 0.000008004 0.000017452 8 1 0.000013911 0.000045057 0.000019436 9 1 0.000087084 -0.000015593 0.000053423 10 1 0.000014033 0.000062242 0.000040302 11 8 -0.010786100 0.005806060 0.005432907 12 16 -0.004948071 -0.000775036 0.008346390 13 8 -0.001155515 0.000963886 0.000420995 14 6 0.010217306 -0.004573772 -0.005965702 15 1 0.000759406 -0.000468139 -0.000661269 16 1 -0.000487287 0.000189119 0.000278586 17 6 0.006368777 0.000263351 -0.006500090 18 1 -0.000292819 -0.000189476 0.000242880 19 1 0.000196650 -0.000001931 -0.000363946 ------------------------------------------------------------------- Cartesian Forces: Max 0.010786100 RMS 0.003085456 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017415985 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79700 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559980 -1.156049 -0.211613 2 6 0 -1.466138 -1.387494 0.565705 3 6 0 -0.535291 -0.323691 0.886251 4 6 0 -0.801825 0.989907 0.363459 5 6 0 -1.967389 1.182419 -0.473094 6 6 0 -2.820092 0.155371 -0.742950 7 1 0 -3.260357 -1.955811 -0.453717 8 1 0 -1.255541 -2.380191 0.961431 9 1 0 -2.142660 2.179899 -0.876204 10 1 0 -3.702381 0.294925 -1.363375 11 8 0 1.663392 1.169549 -0.397875 12 16 0 2.008118 -0.270211 -0.244137 13 8 0 1.768683 -1.365591 -1.136008 14 6 0 0.160480 1.995144 0.497817 15 1 0 0.096026 2.910480 -0.081560 16 1 0 0.822617 2.061268 1.357606 17 6 0 0.683679 -0.610463 1.513639 18 1 0 1.187279 0.129244 2.127069 19 1 0 0.891893 -1.619339 1.850505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361720 0.000000 3 C 2.448977 1.449449 0.000000 4 C 2.833187 2.476742 1.438712 0.000000 5 C 2.426514 2.816880 2.483363 1.447557 0.000000 6 C 1.438680 2.434379 2.846772 2.448263 1.361893 7 H 1.090303 2.140427 3.447508 3.922934 3.394205 8 H 2.139186 1.089219 2.180276 3.452679 3.905994 9 H 3.427009 3.906799 3.458012 2.179606 1.090039 10 H 2.176457 3.398922 3.933696 3.446474 2.142532 11 O 4.824933 4.154626 2.951772 2.586349 3.631584 12 S 4.653309 3.738264 2.783804 3.138925 4.238775 13 O 4.431223 3.655185 3.237805 3.795298 4.570563 14 C 4.223057 3.754029 2.451933 1.398064 2.476089 15 H 4.858801 4.618646 3.434397 2.166283 2.719775 16 H 4.924992 4.214199 2.784623 2.185167 3.450793 17 C 3.714227 2.474686 1.400622 2.467959 3.766921 18 H 4.600365 3.432051 2.170721 2.794208 4.221606 19 H 4.047517 2.695324 2.155306 3.447920 4.628656 6 7 8 9 10 6 C 0.000000 7 H 2.175908 0.000000 8 H 3.432464 2.490388 0.000000 9 H 2.139015 4.304863 4.995829 0.000000 10 H 1.087583 2.467524 4.306739 2.494633 0.000000 11 O 4.609693 5.832179 4.792551 3.966818 5.521656 12 S 4.872530 5.535522 4.069015 4.861225 5.846526 13 O 4.850225 5.109318 3.817669 5.285509 5.722023 14 C 3.715922 5.312023 4.622079 2.688219 4.612643 15 H 4.065933 5.923226 5.559296 2.485342 4.786656 16 H 4.616721 6.007370 4.919579 3.714411 5.567703 17 C 4.237347 4.608240 2.682806 4.635263 5.323012 18 H 4.929170 5.548818 3.690982 4.930855 6.009944 19 H 4.863583 4.760655 2.445572 5.574735 5.924592 11 12 13 14 15 11 O 0.000000 12 S 1.488416 0.000000 13 O 2.642511 1.432697 0.000000 14 C 1.934584 3.015973 4.068198 0.000000 15 H 2.363796 3.714744 4.711096 1.085206 0.000000 16 H 2.140977 3.067049 4.342409 1.087215 1.822167 17 C 2.789654 2.227035 2.961095 2.845139 3.909864 18 H 2.772051 2.540858 3.635964 2.681485 3.715394 19 H 3.664467 2.730133 3.122884 3.928004 4.988541 16 17 18 19 16 H 0.000000 17 C 2.679888 0.000000 18 H 2.111343 1.084931 0.000000 19 H 3.714111 1.083818 1.794793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895029 0.8229182 0.6961770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3536885612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954923417783E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 -0.000878246 0.001313350 -0.000410007 2 6 0.000866066 0.001200972 0.001130171 3 6 -0.001801041 0.000460860 -0.003167505 4 6 -0.000520156 -0.004032315 -0.001890411 5 6 0.002008432 0.000126572 0.001545362 6 6 -0.000189286 -0.001135752 0.000785978 7 1 0.000039244 0.000002960 0.000014811 8 1 0.000024313 0.000068239 0.000020682 9 1 0.000126906 -0.000026914 0.000081063 10 1 0.000029083 0.000091110 0.000043603 11 8 -0.016700047 0.009818105 0.008461844 12 16 -0.007095107 -0.001733031 0.012598331 13 8 -0.001785599 0.001165100 0.000540972 14 6 0.016047701 -0.007232894 -0.009338053 15 1 0.001091286 -0.000676827 -0.000949819 16 1 -0.000749920 0.000339794 0.000497042 17 6 0.009688128 0.000505153 -0.009879939 18 1 -0.000464878 -0.000262054 0.000429505 19 1 0.000263121 0.000007573 -0.000513630 ------------------------------------------------------------------- Cartesian Forces: Max 0.016700047 RMS 0.004784825 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 = 0.000003862 at pt 69 Maximum DWI gradient std dev = 0.009325575 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561055 -1.154446 -0.212122 2 6 0 -1.465138 -1.386038 0.567081 3 6 0 -0.537547 -0.323134 0.882396 4 6 0 -0.802481 0.985007 0.361156 5 6 0 -1.965034 1.182575 -0.471165 6 6 0 -2.820330 0.153959 -0.741989 7 1 0 -3.259770 -1.955881 -0.453577 8 1 0 -1.255198 -2.379221 0.961663 9 1 0 -2.140905 2.179510 -0.875065 10 1 0 -3.701876 0.296223 -1.362831 11 8 0 1.648119 1.178854 -0.390121 12 16 0 2.004985 -0.271094 -0.238430 13 8 0 1.767045 -1.364665 -1.135568 14 6 0 0.180025 1.986235 0.486221 15 1 0 0.111361 2.900922 -0.095034 16 1 0 0.813310 2.066622 1.367278 17 6 0 0.695353 -0.609862 1.501650 18 1 0 1.180904 0.126293 2.134276 19 1 0 0.895452 -1.619188 1.843397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364487 0.000000 3 C 2.446146 1.445549 0.000000 4 C 2.828160 2.470501 1.432869 0.000000 5 C 2.425698 2.815248 2.477298 1.443371 0.000000 6 C 1.435238 2.433475 2.842066 2.445258 1.364891 7 H 1.090322 2.141768 3.444007 3.918020 3.395078 8 H 2.140819 1.089120 2.179174 3.447259 3.904261 9 H 3.425096 3.905071 3.452920 2.178637 1.089929 10 H 2.174866 3.399640 3.929074 3.442825 2.144133 11 O 4.815923 4.145753 2.941497 2.570492 3.614063 12 S 4.650777 3.732787 2.779106 3.133553 4.234191 13 O 4.430507 3.653282 3.235445 3.789934 4.567086 14 C 4.226710 3.753042 2.450521 1.408338 2.482687 15 H 4.858140 4.615384 3.430888 2.171162 2.721324 16 H 4.925051 4.213371 2.787626 2.189281 3.446826 17 C 3.719917 2.478627 1.409160 2.467355 3.765965 18 H 4.598710 3.427066 2.173077 2.795561 4.219121 19 H 4.048281 2.693645 2.157954 3.444103 4.624873 6 7 8 9 10 6 C 0.000000 7 H 2.174331 0.000000 8 H 3.430608 2.490066 0.000000 9 H 2.140604 4.304762 4.994004 0.000000 10 H 1.087569 2.468637 4.306681 2.494257 0.000000 11 O 4.597962 5.823913 4.787115 3.948821 5.508869 12 S 4.870103 5.531947 4.063646 4.857898 5.844175 13 O 4.848209 5.107202 3.815974 5.282150 5.720077 14 C 3.723958 5.315608 4.619861 2.697623 4.619987 15 H 4.069296 5.922973 5.555538 2.490298 4.788793 16 H 4.616343 6.007164 4.920241 3.710557 5.565493 17 C 4.239973 4.612774 2.688284 4.633976 5.325586 18 H 4.927834 5.545451 3.686084 4.930138 6.008342 19 H 4.861615 4.759760 2.445485 5.571320 5.923184 11 12 13 14 15 11 O 0.000000 12 S 1.500904 0.000000 13 O 2.653172 1.434353 0.000000 14 C 1.890804 2.991845 4.046895 0.000000 15 H 2.326848 3.697034 4.692465 1.085921 0.000000 16 H 2.138571 3.076248 4.352881 1.088014 1.824046 17 C 2.772375 2.204036 2.945024 2.834851 3.900776 18 H 2.774663 2.542983 3.641208 2.679036 3.716492 19 H 3.658435 2.717062 3.114272 3.918270 4.980332 16 17 18 19 16 H 0.000000 17 C 2.682450 0.000000 18 H 2.118558 1.085311 0.000000 19 H 3.717342 1.084237 1.792428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962342 0.8255377 0.6976158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6206715896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125995655382E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-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 -0.001317592 0.001846577 -0.000636153 2 6 0.001196822 0.001667737 0.001634886 3 6 -0.002622661 0.000381742 -0.004349248 4 6 -0.000878394 -0.005397329 -0.002761240 5 6 0.002683330 0.000265156 0.002292120 6 6 -0.000315042 -0.001715349 0.001102111 7 1 0.000063858 -0.000006121 0.000007834 8 1 0.000032332 0.000088246 0.000018019 9 1 0.000166922 -0.000038792 0.000106515 10 1 0.000049900 0.000121360 0.000039631 11 8 -0.023204810 0.014698630 0.011761844 12 16 -0.009179631 -0.003112234 0.017162188 13 8 -0.002493962 0.001309289 0.000656834 14 6 0.022599031 -0.010194009 -0.013077582 15 1 0.001398138 -0.000872591 -0.001209134 16 1 -0.001068472 0.000534732 0.000704689 17 6 0.013217872 0.000757982 -0.013409589 18 1 -0.000656252 -0.000349956 0.000621129 19 1 0.000328612 0.000014929 -0.000664856 ------------------------------------------------------------------- Cartesian Forces: Max 0.023204810 RMS 0.006663362 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 = 0.000001572 at pt 71 Maximum DWI gradient std dev = 0.005948035 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32841 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562233 -1.152819 -0.212691 2 6 0 -1.464107 -1.384594 0.568529 3 6 0 -0.539903 -0.322850 0.878577 4 6 0 -0.803294 0.980292 0.358692 5 6 0 -1.962731 1.182840 -0.469114 6 6 0 -2.820620 0.152418 -0.741015 7 1 0 -3.259103 -1.956028 -0.453552 8 1 0 -1.254903 -2.378355 0.961802 9 1 0 -2.139248 2.179130 -0.874009 10 1 0 -3.701289 0.297468 -1.362482 11 8 0 1.632885 1.188787 -0.382403 12 16 0 2.002061 -0.272201 -0.232833 13 8 0 1.765397 -1.363884 -1.135163 14 6 0 0.199834 1.977272 0.474618 15 1 0 0.125424 2.892123 -0.107250 16 1 0 0.803161 2.072581 1.376153 17 6 0 0.706814 -0.609238 1.490020 18 1 0 1.174349 0.123145 2.141232 19 1 0 0.898747 -1.619039 1.836677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367445 0.000000 3 C 2.443263 1.441383 0.000000 4 C 2.823209 2.464426 1.427528 0.000000 5 C 2.424965 2.813725 2.471399 1.438952 0.000000 6 C 1.431619 2.432579 2.837363 2.442199 1.368090 7 H 1.090315 2.143174 3.440332 3.913147 3.396073 8 H 2.142542 1.089032 2.177900 3.442122 3.902646 9 H 3.423177 3.903442 3.448096 2.177507 1.089813 10 H 2.173200 3.400459 3.924475 3.439050 2.145827 11 O 4.807383 4.137381 2.931915 2.554928 3.596666 12 S 4.648513 3.727455 2.774775 3.128683 4.229958 13 O 4.429886 3.651396 3.233158 3.784830 4.563810 14 C 4.230707 3.752288 2.449685 1.419040 2.489667 15 H 4.857589 4.612331 3.427910 2.175940 2.722680 16 H 4.924785 4.212460 2.790966 2.192947 3.441919 17 C 3.725771 2.482583 1.417809 2.467171 3.765132 18 H 4.596856 3.421714 2.175286 2.797002 4.216412 19 H 4.049155 2.691885 2.160503 3.440626 4.621174 6 7 8 9 10 6 C 0.000000 7 H 2.172660 0.000000 8 H 3.428683 2.489660 0.000000 9 H 2.142315 4.304694 4.992287 0.000000 10 H 1.087584 2.469803 4.306638 2.493838 0.000000 11 O 4.586542 5.816053 4.782332 3.930832 5.496218 12 S 4.867936 5.528458 4.058430 4.854953 5.841989 13 O 4.846243 5.104981 3.814266 5.278958 5.718079 14 C 3.732425 5.319455 4.617910 2.707554 4.627682 15 H 4.072691 5.922797 5.552127 2.494999 4.790780 16 H 4.615323 6.006621 4.921193 3.705718 5.562483 17 C 4.242690 4.617338 2.693904 4.632893 5.328250 18 H 4.926254 5.541784 3.681008 4.929369 6.006517 19 H 4.859655 4.758827 2.445439 5.568062 5.921820 11 12 13 14 15 11 O 0.000000 12 S 1.514314 0.000000 13 O 2.664645 1.435960 0.000000 14 C 1.846572 2.967935 4.025631 0.000000 15 H 2.291179 3.681098 4.675437 1.086765 0.000000 16 H 2.135896 3.086130 4.363702 1.088968 1.825229 17 C 2.756169 2.181624 2.929450 2.824554 3.892148 18 H 2.777513 2.545111 3.646280 2.676765 3.717950 19 H 3.653376 2.704468 3.106127 3.908598 4.972672 16 17 18 19 16 H 0.000000 17 C 2.685964 0.000000 18 H 2.126835 1.085842 0.000000 19 H 3.721461 1.084761 1.789948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025958 0.8280567 0.6989458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8766155031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166463435408E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001781555 0.002343338 -0.000837963 2 6 0.001496379 0.002068072 0.002144839 3 6 -0.003278972 0.000035484 -0.005423228 4 6 -0.001125161 -0.006456035 -0.003760000 5 6 0.003285757 0.000459747 0.003038882 6 6 -0.000449301 -0.002274191 0.001430060 7 1 0.000088473 -0.000017691 -0.000000921 8 1 0.000032919 0.000100411 0.000013928 9 1 0.000201963 -0.000047511 0.000127377 10 1 0.000073653 0.000151215 0.000031169 11 8 -0.029512864 0.019763528 0.014926752 12 16 -0.011039583 -0.004642680 0.021607874 13 8 -0.003220805 0.001462999 0.000786192 14 6 0.028965833 -0.013182251 -0.016747069 15 1 0.001648155 -0.001034516 -0.001413491 16 1 -0.001389143 0.000733798 0.000834802 17 6 0.016422673 0.000964072 -0.016695222 18 1 -0.000822150 -0.000443378 0.000758435 19 1 0.000403729 0.000015591 -0.000822416 ------------------------------------------------------------------- Cartesian Forces: Max 0.029512864 RMS 0.008488621 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 = 0.000003298 at pt 27 Maximum DWI gradient std dev = 0.004625657 at pt 12 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59413 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563486 -1.151203 -0.213266 2 6 0 -1.463089 -1.383199 0.570023 3 6 0 -0.542154 -0.322921 0.874842 4 6 0 -0.804060 0.975905 0.356025 5 6 0 -1.960501 1.183196 -0.466990 6 6 0 -2.820941 0.150834 -0.740015 7 1 0 -3.258389 -1.956232 -0.453595 8 1 0 -1.254696 -2.377601 0.961891 9 1 0 -2.137666 2.178780 -0.873012 10 1 0 -3.700638 0.298700 -1.362267 11 8 0 1.617649 1.199206 -0.374710 12 16 0 1.999270 -0.273461 -0.227261 13 8 0 1.763715 -1.363155 -1.134763 14 6 0 0.219778 1.968148 0.462960 15 1 0 0.138490 2.883888 -0.118475 16 1 0 0.792490 2.078874 1.383881 17 6 0 0.717995 -0.608626 1.478621 18 1 0 1.167917 0.119830 2.147572 19 1 0 0.902060 -1.618953 1.829983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370488 0.000000 3 C 2.440454 1.437089 0.000000 4 C 2.818556 2.458757 1.422925 0.000000 5 C 2.424333 2.812330 2.465890 1.434461 0.000000 6 C 1.427953 2.431711 2.832857 2.439232 1.371376 7 H 1.090284 2.144589 3.436624 3.908534 3.397161 8 H 2.144289 1.088955 2.176466 3.437463 3.901172 9 H 3.421312 3.901935 3.443714 2.176222 1.089691 10 H 2.171529 3.401346 3.920088 3.435301 2.147540 11 O 4.799206 4.129441 2.922841 2.539392 3.579376 12 S 4.646436 3.722245 2.770544 3.124067 4.226004 13 O 4.429306 3.649515 3.230732 3.779831 4.560659 14 C 4.234878 3.751670 2.449323 1.429764 2.496913 15 H 4.857121 4.609460 3.425432 2.180356 2.723891 16 H 4.924109 4.211407 2.794461 2.195906 3.436121 17 C 3.731620 2.486492 1.426237 2.467309 3.764356 18 H 4.594829 3.416131 2.177203 2.798428 4.213512 19 H 4.050144 2.690169 2.162809 3.437541 4.617617 6 7 8 9 10 6 C 0.000000 7 H 2.170973 0.000000 8 H 3.426746 2.489164 0.000000 9 H 2.144089 4.304678 4.990703 0.000000 10 H 1.087625 2.471030 4.306615 2.493381 0.000000 11 O 4.575327 5.808508 4.778119 3.912833 5.483644 12 S 4.865940 5.525027 4.053368 4.852289 5.839910 13 O 4.844281 5.102672 3.812594 5.275849 5.716002 14 C 3.741089 5.323389 4.616118 2.717854 4.635533 15 H 4.076044 5.922656 5.549003 2.499478 4.792611 16 H 4.613584 6.005665 4.922318 3.699914 5.558646 17 C 4.245373 4.621810 2.699592 4.631912 5.330873 18 H 4.924440 5.537896 3.675875 4.928497 6.004481 19 H 4.857753 4.757922 2.445553 5.564970 5.920530 11 12 13 14 15 11 O 0.000000 12 S 1.528438 0.000000 13 O 2.676697 1.437525 0.000000 14 C 1.801945 2.944113 4.004252 0.000000 15 H 2.256484 3.666495 4.659568 1.087776 0.000000 16 H 2.132450 3.096058 4.374289 1.090117 1.825607 17 C 2.740888 2.159638 2.914210 2.814170 3.883839 18 H 2.780146 2.546695 3.650745 2.674540 3.719504 19 H 3.648939 2.691928 3.098000 3.898916 4.965391 16 17 18 19 16 H 0.000000 17 C 2.690201 0.000000 18 H 2.135889 1.086542 0.000000 19 H 3.726249 1.085401 1.787431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087053 0.8305170 0.7001966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1284167435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215915252169E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002194288 0.002711820 -0.000951087 2 6 0.001690735 0.002323008 0.002579495 3 6 -0.003542653 -0.000572371 -0.006242365 4 6 -0.001072485 -0.006999817 -0.004794689 5 6 0.003719297 0.000675989 0.003666453 6 6 -0.000564783 -0.002678635 0.001739614 7 1 0.000107944 -0.000029383 -0.000008287 8 1 0.000022830 0.000102365 0.000011767 9 1 0.000227776 -0.000050096 0.000143463 10 1 0.000096641 0.000179029 0.000022565 11 8 -0.034823487 0.024257187 0.017549409 12 16 -0.012583918 -0.006018341 0.025563793 13 8 -0.003907805 0.001694892 0.000944206 14 6 0.034229037 -0.015896254 -0.019906839 15 1 0.001816662 -0.001149269 -0.001547764 16 1 -0.001653673 0.000894683 0.000844520 17 6 0.018862751 0.001078525 -0.019429680 18 1 -0.000924925 -0.000530339 0.000801629 19 1 0.000494344 0.000007006 -0.000986205 ------------------------------------------------------------------- Cartesian Forces: Max 0.034823487 RMS 0.010032303 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 = 0.000005440 at pt 28 Maximum DWI gradient std dev = 0.003864967 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564789 -1.149630 -0.213802 2 6 0 -1.462122 -1.381883 0.571542 3 6 0 -0.544143 -0.323380 0.871200 4 6 0 -0.804609 0.971914 0.353124 5 6 0 -1.958359 1.183630 -0.464830 6 6 0 -2.821278 0.149279 -0.738977 7 1 0 -3.257660 -1.956474 -0.453669 8 1 0 -1.254618 -2.376965 0.961971 9 1 0 -2.136144 2.178479 -0.872046 10 1 0 -3.699935 0.299953 -1.362130 11 8 0 1.602401 1.209986 -0.367043 12 16 0 1.996539 -0.274817 -0.221630 13 8 0 1.761972 -1.362394 -1.134338 14 6 0 0.239727 1.958789 0.451216 15 1 0 0.150740 2.876076 -0.128929 16 1 0 0.781589 2.085264 1.390217 17 6 0 0.728882 -0.608056 1.467317 18 1 0 1.161840 0.116363 2.153037 19 1 0 0.905609 -1.618974 1.823031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373529 0.000000 3 C 2.437812 1.432797 0.000000 4 C 2.814354 2.453648 1.419166 0.000000 5 C 2.423814 2.811080 2.460907 1.430039 0.000000 6 C 1.424345 2.430889 2.828678 2.436466 1.374651 7 H 1.090231 2.145966 3.432994 3.904335 3.398317 8 H 2.146006 1.088890 2.174908 3.433394 3.899852 9 H 3.419552 3.900568 3.439865 2.174816 1.089568 10 H 2.169908 3.402274 3.916035 3.431696 2.149213 11 O 4.791319 4.121895 2.914123 2.523690 3.562200 12 S 4.644467 3.717130 2.766171 3.119472 4.222255 13 O 4.428715 3.647628 3.227988 3.774768 4.557559 14 C 4.239083 3.751114 2.449314 1.440202 2.504315 15 H 4.856707 4.606755 3.423396 2.184239 2.724978 16 H 4.922973 4.210175 2.797948 2.197984 3.429498 17 C 3.737343 2.490325 1.434221 2.467656 3.763588 18 H 4.592649 3.410431 2.178729 2.799746 4.210455 19 H 4.051251 2.688603 2.164793 3.434847 4.614240 6 7 8 9 10 6 C 0.000000 7 H 2.169338 0.000000 8 H 3.424844 2.488579 0.000000 9 H 2.145873 4.304727 4.989266 0.000000 10 H 1.087686 2.472321 4.306612 2.492887 0.000000 11 O 4.564248 5.801221 4.774416 3.894833 5.471117 12 S 4.864038 5.521632 4.048452 4.849822 5.837886 13 O 4.842277 5.100289 3.810995 5.272750 5.713818 14 C 3.749751 5.327271 4.614401 2.728378 4.643371 15 H 4.079273 5.922515 5.546128 2.503737 4.794256 16 H 4.611090 6.004256 4.923517 3.693194 5.553990 17 C 4.247932 4.626115 2.705307 4.630958 5.333354 18 H 4.922404 5.533855 3.670775 4.927489 6.002246 19 H 4.855954 4.757108 2.445927 5.562046 5.919338 11 12 13 14 15 11 O 0.000000 12 S 1.543091 0.000000 13 O 2.689116 1.439056 0.000000 14 C 1.757024 2.920292 3.982646 0.000000 15 H 2.222583 3.652902 4.644518 1.088991 0.000000 16 H 2.127865 3.105501 4.384162 1.091482 1.825146 17 C 2.726387 2.137883 2.899122 2.803645 3.875748 18 H 2.782250 2.547310 3.654274 2.672269 3.720983 19 H 3.644853 2.679090 3.089534 3.889172 4.958371 16 17 18 19 16 H 0.000000 17 C 2.694939 0.000000 18 H 2.145474 1.087404 0.000000 19 H 3.731499 1.086149 1.784923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146771 0.8329549 0.7013937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3820067328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272310294831E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502912 0.002905236 -0.000939536 2 6 0.001740854 0.002394484 0.002886695 3 6 -0.003333813 -0.001339103 -0.006766822 4 6 -0.000644673 -0.007020428 -0.005768341 5 6 0.003941161 0.000878529 0.004099337 6 6 -0.000643491 -0.002849824 0.002011207 7 1 0.000118474 -0.000038660 -0.000011647 8 1 0.000001531 0.000094408 0.000014407 9 1 0.000242211 -0.000045494 0.000156311 10 1 0.000115460 0.000203637 0.000017922 11 8 -0.038528765 0.027599131 0.019317765 12 16 -0.013783144 -0.007029555 0.028805892 13 8 -0.004515939 0.002047572 0.001138096 14 6 0.037732390 -0.018042847 -0.022223265 15 1 0.001888462 -0.001209234 -0.001608914 16 1 -0.001821443 0.000990038 0.000731509 17 6 0.020343894 0.001075349 -0.021455908 18 1 -0.000948276 -0.000601599 0.000744285 19 1 0.000598019 -0.000011640 -0.001148993 ------------------------------------------------------------------- Cartesian Forces: Max 0.038528765 RMS 0.011136393 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003246075 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12560 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566127 -1.148115 -0.214261 2 6 0 -1.461233 -1.380669 0.573075 3 6 0 -0.545766 -0.324225 0.867620 4 6 0 -0.804808 0.968317 0.349956 5 6 0 -1.956308 1.184128 -0.462656 6 6 0 -2.821620 0.147810 -0.737885 7 1 0 -3.256948 -1.956738 -0.453741 8 1 0 -1.254704 -2.376448 0.962082 9 1 0 -2.134673 2.178248 -0.871071 10 1 0 -3.699191 0.301255 -1.362015 11 8 0 1.587166 1.221017 -0.359432 12 16 0 1.993804 -0.276230 -0.215848 13 8 0 1.760137 -1.361525 -1.133861 14 6 0 0.259547 1.949180 0.439373 15 1 0 0.162253 2.868606 -0.138782 16 1 0 0.770689 2.091571 1.395022 17 6 0 0.739510 -0.607557 1.455963 18 1 0 1.156274 0.112739 2.157469 19 1 0 0.909565 -1.619140 1.815596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376506 0.000000 3 C 2.435390 1.428605 0.000000 4 C 2.810671 2.449166 1.416243 0.000000 5 C 2.423414 2.809986 2.456500 1.425785 0.000000 6 C 1.420873 2.430127 2.824885 2.433960 1.377850 7 H 1.090163 2.147277 3.429520 3.900624 3.399527 8 H 2.147654 1.088833 2.173278 3.429950 3.898696 9 H 3.417929 3.899355 3.436574 2.173334 1.089445 10 H 2.168374 3.403219 3.912364 3.428305 2.150803 11 O 4.783692 4.114739 2.905655 2.507714 3.545169 12 S 4.642538 3.712071 2.761453 3.114685 4.218642 13 O 4.428066 3.645713 3.224765 3.769459 4.554429 14 C 4.243220 3.750581 2.449550 1.450152 2.511767 15 H 4.856316 4.604214 3.421740 2.187503 2.725924 16 H 4.921351 4.208744 2.801299 2.199102 3.422124 17 C 3.742871 2.494085 1.441651 2.468106 3.762800 18 H 4.590330 3.404691 2.179814 2.800886 4.207267 19 H 4.052483 2.687268 2.166437 3.432508 4.611070 6 7 8 9 10 6 C 0.000000 7 H 2.167803 0.000000 8 H 3.423009 2.487910 0.000000 9 H 2.147629 4.304855 4.987991 0.000000 10 H 1.087757 2.473676 4.306628 2.492357 0.000000 11 O 4.553284 5.794175 4.771203 3.876875 5.458636 12 S 4.862164 5.518251 4.043667 4.847484 5.835871 13 O 4.840184 5.097840 3.809502 5.269591 5.711493 14 C 3.758253 5.331003 4.612726 2.738983 4.651050 15 H 4.082298 5.922338 5.543488 2.507731 4.795659 16 H 4.607839 6.002382 4.924718 3.685623 5.548541 17 C 4.250316 4.630219 2.711048 4.629981 5.335635 18 H 4.920158 5.529710 3.665763 4.926329 5.999821 19 H 4.854289 4.756437 2.446642 5.559292 5.918257 11 12 13 14 15 11 O 0.000000 12 S 1.558114 0.000000 13 O 2.701700 1.440561 0.000000 14 C 1.711982 2.896448 3.960758 0.000000 15 H 2.189433 3.640125 4.630057 1.090446 0.000000 16 H 2.121935 3.114064 4.392964 1.093071 1.823878 17 C 2.712538 2.116125 2.883979 2.792978 3.867835 18 H 2.783656 2.546643 3.656633 2.669923 3.722318 19 H 3.640932 2.665661 3.080444 3.879359 4.951559 16 17 18 19 16 H 0.000000 17 C 2.699996 0.000000 18 H 2.155407 1.088408 0.000000 19 H 3.737051 1.086994 1.782456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206150 0.8354015 0.7025568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6420603226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332979711893E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 -0.002686590 0.002924129 -0.000798743 2 6 0.001648402 0.002285556 0.003049342 3 6 -0.002706926 -0.002130083 -0.007041923 4 6 0.000110614 -0.006653775 -0.006606957 5 6 0.003961262 0.001041872 0.004313474 6 6 -0.000680025 -0.002774051 0.002237801 7 1 0.000118002 -0.000043385 -0.000009355 8 1 -0.000029277 0.000078775 0.000023577 9 1 0.000245034 -0.000034324 0.000168115 10 1 0.000127777 0.000224221 0.000020218 11 8 -0.040247155 0.029448264 0.020027281 12 16 -0.014628483 -0.007597892 0.031243560 13 8 -0.005029005 0.002530394 0.001365600 14 6 0.039120959 -0.019353579 -0.023483150 15 1 0.001857003 -0.001210213 -0.001601967 16 1 -0.001877021 0.001012054 0.000525981 17 6 0.020885541 0.000944628 -0.022738748 18 1 -0.000895886 -0.000652948 0.000605451 19 1 0.000705773 -0.000039643 -0.001299556 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247155 RMS 0.011718957 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 = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002860005 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39133 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567497 -1.146664 -0.214609 2 6 0 -1.460442 -1.379576 0.574620 3 6 0 -0.546948 -0.325441 0.864033 4 6 0 -0.804560 0.965059 0.346478 5 6 0 -1.954336 1.184683 -0.460476 6 6 0 -2.821962 0.146470 -0.736714 7 1 0 -3.256286 -1.957004 -0.453778 8 1 0 -1.254991 -2.376051 0.962269 9 1 0 -2.133247 2.178101 -0.870043 10 1 0 -3.698418 0.302640 -1.361867 11 8 0 1.572016 1.232203 -0.351932 12 16 0 1.991003 -0.277678 -0.209809 13 8 0 1.758165 -1.360470 -1.133304 14 6 0 0.279083 1.939367 0.427444 15 1 0 0.173024 2.861452 -0.148176 16 1 0 0.759954 2.097672 1.398244 17 6 0 0.749961 -0.607163 1.444392 18 1 0 1.151324 0.108928 2.160778 19 1 0 0.914065 -1.619497 1.807481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379384 0.000000 3 C 2.433207 1.424581 0.000000 4 C 2.807515 2.445310 1.414078 0.000000 5 C 2.423138 2.809053 2.452660 1.421758 0.000000 6 C 1.417582 2.429434 2.821486 2.431729 1.380931 7 H 1.090084 2.148507 3.426242 3.897412 3.400782 8 H 2.149211 1.088782 2.171630 3.427113 3.897707 9 H 3.416465 3.898305 3.433815 2.171821 1.089327 10 H 2.166948 3.404169 3.909076 3.425151 2.152284 11 O 4.776341 4.108003 2.897384 2.491436 3.528342 12 S 4.640591 3.707018 2.756196 3.109505 4.215097 13 O 4.427310 3.643735 3.220899 3.763695 4.551173 14 C 4.247215 3.750065 2.449958 1.459491 2.519149 15 H 4.855909 4.601843 3.420411 2.190127 2.726673 16 H 4.919242 4.207109 2.804434 2.199256 3.414054 17 C 3.748183 2.497801 1.448502 2.468569 3.761975 18 H 4.587876 3.398951 2.180448 2.801808 4.203968 19 H 4.053850 2.686223 2.167772 3.430471 4.608122 6 7 8 9 10 6 C 0.000000 7 H 2.166400 0.000000 8 H 3.421265 2.487162 0.000000 9 H 2.149333 4.305066 4.986884 0.000000 10 H 1.087833 2.475095 4.306661 2.491788 0.000000 11 O 4.542457 5.787392 4.768499 3.859033 5.446239 12 S 4.860264 5.514862 4.038987 4.845225 5.833825 13 O 4.837946 5.095324 3.808141 5.266297 5.708982 14 C 3.766461 5.334519 4.611101 2.749510 4.658436 15 H 4.085027 5.922083 5.541097 2.511363 4.796730 16 H 4.603842 6.000047 4.925879 3.677255 5.542331 17 C 4.252508 4.634128 2.716844 4.628952 5.337687 18 H 4.917710 5.525487 3.660860 4.925014 5.997212 19 H 4.852779 4.755947 2.447767 5.556708 5.917295 11 12 13 14 15 11 O 0.000000 12 S 1.573369 0.000000 13 O 2.714249 1.442045 0.000000 14 C 1.667088 2.872638 3.938596 0.000000 15 H 2.157115 3.628083 4.616034 1.092166 0.000000 16 H 2.114616 3.121476 4.400444 1.094875 1.821884 17 C 2.699226 2.094069 2.868530 2.782215 3.860106 18 H 2.784320 2.544446 3.657644 2.667538 3.723537 19 H 3.637053 2.651364 3.070474 3.869524 4.944961 16 17 18 19 16 H 0.000000 17 C 2.705247 0.000000 18 H 2.165579 1.089535 0.000000 19 H 3.742803 1.087927 1.780046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266164 0.8378848 0.7037001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9122178447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394976020347E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002747325 0.002797223 -0.000543074 2 6 0.001440104 0.002024088 0.003072691 3 6 -0.001780691 -0.002833755 -0.007146252 4 6 0.001069739 -0.006078997 -0.007264009 5 6 0.003815642 0.001149813 0.004317632 6 6 -0.000677192 -0.002480228 0.002420487 7 1 0.000105760 -0.000041964 -0.000000410 8 1 -0.000066658 0.000058294 0.000040143 9 1 0.000237087 -0.000018032 0.000180952 10 1 0.000132035 0.000240254 0.000031240 11 8 -0.039756257 0.029643483 0.019547326 12 16 -0.015096415 -0.007741540 0.032857440 13 8 -0.005447515 0.003127985 0.001616494 14 6 0.038242276 -0.019590896 -0.023555523 15 1 0.001722409 -0.001150101 -0.001535101 16 1 -0.001825519 0.000967729 0.000273313 17 6 0.020609864 0.000687602 -0.023301950 18 1 -0.000783089 -0.000684746 0.000414625 19 1 0.000805746 -0.000076213 -0.001426022 ------------------------------------------------------------------- Cartesian Forces: Max 0.039756257 RMS 0.011747934 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= -0.0023988513 Current lowest Hessian eigenvalue = 0.0002615041 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007313 at pt 19 Maximum DWI gradient std dev = 0.002621366 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65706 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568907 -1.145269 -0.214808 2 6 0 -1.459760 -1.378619 0.576186 3 6 0 -0.547627 -0.327024 0.860326 4 6 0 -0.803782 0.962041 0.342616 5 6 0 -1.952423 1.185292 -0.458285 6 6 0 -2.822304 0.145292 -0.735426 7 1 0 -3.255716 -1.957243 -0.453737 8 1 0 -1.255526 -2.375776 0.962587 9 1 0 -2.131857 2.178061 -0.868898 10 1 0 -3.697628 0.304147 -1.361619 11 8 0 1.557071 1.243452 -0.344648 12 16 0 1.988074 -0.279158 -0.203369 13 8 0 1.755994 -1.359136 -1.132632 14 6 0 0.298128 1.929463 0.415464 15 1 0 0.182966 2.854634 -0.157240 16 1 0 0.749471 2.103505 1.399901 17 6 0 0.760376 -0.606919 1.432385 18 1 0 1.147061 0.104855 2.162902 19 1 0 0.919253 -1.620111 1.798455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382147 0.000000 3 C 2.431258 1.420766 0.000000 4 C 2.804843 2.442038 1.412561 0.000000 5 C 2.422983 2.808289 2.449345 1.417978 0.000000 6 C 1.414497 2.428818 2.818451 2.429750 1.383871 7 H 1.089998 2.149652 3.423175 3.894661 3.402076 8 H 2.150669 1.088733 2.170014 3.424830 3.896890 9 H 3.415168 3.897429 3.431538 2.170312 1.089215 10 H 2.165639 3.405120 3.906139 3.422219 2.153640 11 O 4.769334 4.101763 2.889310 2.474904 3.511815 12 S 4.638572 3.701902 2.750185 3.103729 4.211545 13 O 4.426388 3.641636 3.216178 3.757216 4.547660 14 C 4.251013 3.749588 2.450498 1.468134 2.526303 15 H 4.855445 4.599662 3.419379 2.192130 2.727126 16 H 4.916650 4.205282 2.807325 2.198496 3.405320 17 C 3.753291 2.501520 1.454807 2.468971 3.761108 18 H 4.585274 3.393211 2.180640 2.802498 4.200568 19 H 4.055363 2.685510 2.168846 3.428677 4.605397 6 7 8 9 10 6 C 0.000000 7 H 2.165145 0.000000 8 H 3.419624 2.486344 0.000000 9 H 2.150972 4.305364 4.985953 0.000000 10 H 1.087908 2.476575 4.306714 2.491177 0.000000 11 O 4.531841 5.780941 4.766380 3.841422 5.434003 12 S 4.858289 5.511441 4.034377 4.843004 5.831723 13 O 4.835482 5.092727 3.806934 5.262766 5.706219 14 C 3.774243 5.337772 4.609584 2.759749 4.665377 15 H 4.087356 5.921706 5.538994 2.514481 4.797345 16 H 4.599108 5.997264 4.926988 3.668114 5.535374 17 C 4.254505 4.637868 2.722760 4.627853 5.339503 18 H 4.915058 5.521186 3.656051 4.923546 5.994412 19 H 4.851438 4.755670 2.449361 5.554292 5.916454 11 12 13 14 15 11 O 0.000000 12 S 1.588730 0.000000 13 O 2.726528 1.443517 0.000000 14 C 1.622751 2.849014 3.916231 0.000000 15 H 2.125839 3.616793 4.602354 1.094163 0.000000 16 H 2.106029 3.127570 4.406438 1.096867 1.819289 17 C 2.686343 2.071319 2.852437 2.771468 3.852617 18 H 2.784298 2.540474 3.657131 2.665225 3.724758 19 H 3.633138 2.635874 3.059332 3.859784 4.938644 16 17 18 19 16 H 0.000000 17 C 2.710640 0.000000 18 H 2.175971 1.090781 0.000000 19 H 3.748731 1.088948 1.777702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327825 0.8404341 0.7048333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1954089775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455273261267E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697879 0.002562290 -0.000193304 2 6 0.001151876 0.001646169 0.002969923 3 6 -0.000681286 -0.003381961 -0.007154041 4 6 0.002081239 -0.005450324 -0.007710006 5 6 0.003542000 0.001191491 0.004131670 6 6 -0.000642902 -0.002015461 0.002562491 7 1 0.000081549 -0.000033185 0.000016149 8 1 -0.000107305 0.000035821 0.000064303 9 1 0.000219393 0.000001811 0.000196425 10 1 0.000127032 0.000251229 0.000052057 11 8 -0.036930793 0.028132586 0.017794717 12 16 -0.015129072 -0.007526561 0.033640651 13 8 -0.005780839 0.003810455 0.001873876 14 6 0.035056210 -0.018557743 -0.022359337 15 1 0.001489946 -0.001028811 -0.001416820 16 1 -0.001684045 0.000872202 0.000020678 17 6 0.019648720 0.000310750 -0.023173714 18 1 -0.000629210 -0.000700199 0.000201798 19 1 0.000885368 -0.000120560 -0.001517517 ------------------------------------------------------------------- Cartesian Forces: Max 0.036930793 RMS 0.011219970 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560734 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92278 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570379 -1.143913 -0.214806 2 6 0 -1.459198 -1.377819 0.577791 3 6 0 -0.547717 -0.329003 0.856323 4 6 0 -0.802387 0.959125 0.338246 5 6 0 -1.950536 1.185953 -0.456067 6 6 0 -2.822648 0.144315 -0.733963 7 1 0 -3.255300 -1.957415 -0.453551 8 1 0 -1.256376 -2.375627 0.963118 9 1 0 -2.130497 2.178156 -0.867541 10 1 0 -3.696843 0.305836 -1.361178 11 8 0 1.542550 1.254658 -0.337756 12 16 0 1.984945 -0.280685 -0.196314 13 8 0 1.753516 -1.357392 -1.131798 14 6 0 0.316360 1.919684 0.403510 15 1 0 0.191895 2.848228 -0.166103 16 1 0 0.739249 2.109066 1.400053 17 6 0 0.770950 -0.606896 1.419637 18 1 0 1.143546 0.100371 2.163776 19 1 0 0.925303 -1.621090 1.788203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384790 0.000000 3 C 2.429518 1.417178 0.000000 4 C 2.802576 2.439280 1.411571 0.000000 5 C 2.422950 2.807704 2.446500 1.414437 0.000000 6 C 1.411628 2.428288 2.815732 2.427962 1.386656 7 H 1.089909 2.150716 3.420307 3.892291 3.403407 8 H 2.152029 1.088685 2.168473 3.423031 3.896254 9 H 3.414045 3.896740 3.429686 2.168833 1.089111 10 H 2.164454 3.406075 3.903501 3.419460 2.154859 11 O 4.762819 4.096176 2.881497 2.458261 3.495765 12 S 4.636430 3.696629 2.743130 3.097112 4.207911 13 O 4.425214 3.639319 3.210278 3.749656 4.543702 14 C 4.254551 3.749200 2.451175 1.475983 2.532993 15 H 4.854866 4.597713 3.418652 2.193553 2.727132 16 H 4.913581 4.203291 2.810001 2.196916 3.395919 17 C 3.758227 2.505312 1.460627 2.469254 3.760195 18 H 4.582481 3.387428 2.180405 2.802975 4.197072 19 H 4.057035 2.685167 2.169718 3.427068 4.602900 6 7 8 9 10 6 C 0.000000 7 H 2.164044 0.000000 8 H 3.418098 2.485467 0.000000 9 H 2.152539 4.305754 4.985212 0.000000 10 H 1.087982 2.478114 4.306793 2.490522 0.000000 11 O 4.521592 5.774962 4.765001 3.824238 5.422075 12 S 4.856196 5.507973 4.029793 4.840797 5.829548 13 O 4.832667 5.090018 3.805907 5.258849 5.703101 14 C 3.781421 5.340712 4.608292 2.769384 4.671662 15 H 4.089141 5.921147 5.537264 2.516847 4.797317 16 H 4.593623 5.994042 4.928073 3.658169 5.527653 17 C 4.256319 4.641490 2.728896 4.626672 5.341085 18 H 4.912180 5.516768 3.651270 4.921933 5.991400 19 H 4.850269 4.755629 2.451492 5.552041 5.915731 11 12 13 14 15 11 O 0.000000 12 S 1.604057 0.000000 13 O 2.738215 1.444987 0.000000 14 C 1.579644 2.825879 3.893818 0.000000 15 H 2.095996 3.606389 4.588951 1.096424 0.000000 16 H 2.096493 3.132261 4.410821 1.098999 1.816261 17 C 2.673795 2.047314 2.835224 2.760936 3.845486 18 H 2.783746 2.534400 3.654852 2.663206 3.726217 19 H 3.629135 2.618747 3.046617 3.850359 4.932748 16 17 18 19 16 H 0.000000 17 C 2.716218 0.000000 18 H 2.186683 1.092153 0.000000 19 H 3.754909 1.090071 1.775420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392305 0.8430841 0.7059615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4939750218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510904770382E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002554045 0.002255754 0.000230378 2 6 0.000820274 0.001186469 0.002751814 3 6 0.000480537 -0.003745497 -0.007118750 4 6 0.002992179 -0.004869729 -0.007917931 5 6 0.003165422 0.001157369 0.003772161 6 6 -0.000589076 -0.001431803 0.002664538 7 1 0.000045094 -0.000016077 0.000041846 8 1 -0.000147834 0.000013854 0.000095730 9 1 0.000192561 0.000023707 0.000215474 10 1 0.000111248 0.000256308 0.000083440 11 8 -0.031748098 0.024951361 0.014747462 12 16 -0.014622006 -0.007029404 0.033553519 13 8 -0.006040735 0.004538150 0.002113275 14 6 0.029629119 -0.016129956 -0.019871413 15 1 0.001170417 -0.000849692 -0.001254634 16 1 -0.001474670 0.000744026 -0.000190728 17 6 0.018092259 -0.000178559 -0.022346918 18 1 -0.000454086 -0.000703937 -0.000005939 19 1 0.000931440 -0.000172344 -0.001563322 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553519 RMS 0.010161557 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787694 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18845 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571956 -1.142564 -0.214509 2 6 0 -1.458771 -1.377213 0.579461 3 6 0 -0.547072 -0.331461 0.851743 4 6 0 -0.800257 0.956122 0.333165 5 6 0 -1.948640 1.186664 -0.453801 6 6 0 -2.823007 0.143592 -0.732225 7 1 0 -3.255150 -1.957444 -0.453094 8 1 0 -1.257655 -2.375615 0.963998 9 1 0 -2.129172 2.178436 -0.865815 10 1 0 -3.696112 0.307793 -1.360385 11 8 0 1.528858 1.265661 -0.331579 12 16 0 1.981544 -0.282296 -0.188320 13 8 0 1.750550 -1.355030 -1.130732 14 6 0 0.333221 1.910420 0.391733 15 1 0 0.199454 2.842399 -0.174902 16 1 0 0.729226 2.114423 1.398781 17 6 0 0.781947 -0.607220 1.405720 18 1 0 1.140858 0.095207 2.163289 19 1 0 0.932449 -1.622635 1.776243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387310 0.000000 3 C 2.427949 1.413835 0.000000 4 C 2.800598 2.436956 1.410991 0.000000 5 C 2.423032 2.807324 2.444083 1.411117 0.000000 6 C 1.408990 2.427861 2.813274 2.426269 1.389258 7 H 1.089819 2.151701 3.417617 3.890189 3.404759 8 H 2.153295 1.088634 2.167048 3.421642 3.895824 9 H 3.413106 3.896267 3.428210 2.167399 1.089017 10 H 2.163399 3.407043 3.901104 3.416785 2.155914 11 O 4.757093 4.091541 2.874114 2.441818 3.480543 12 S 4.634125 3.691084 2.734602 3.089343 4.204126 13 O 4.423649 3.636619 3.202650 3.740459 4.538993 14 C 4.257733 3.749001 2.452051 1.482864 2.538827 15 H 4.854092 4.596074 3.418287 2.194447 2.726454 16 H 4.910038 4.201206 2.812567 2.194657 3.385819 17 C 3.763031 2.509265 1.466023 2.469368 3.759248 18 H 4.579409 3.381508 2.179749 2.803293 4.193499 19 H 4.058869 2.685229 2.170441 3.425599 4.600645 6 7 8 9 10 6 C 0.000000 7 H 2.163102 0.000000 8 H 3.416709 2.484553 0.000000 9 H 2.154030 4.306236 4.984690 0.000000 10 H 1.088053 2.479703 4.306914 2.489820 0.000000 11 O 4.512016 5.769741 4.764668 3.807854 5.410755 12 S 4.853960 5.504470 4.025200 4.838614 5.827325 13 O 4.829296 5.087154 3.805100 5.254313 5.699461 14 C 3.787709 5.343268 4.607436 2.777883 4.676949 15 H 4.090164 5.920319 5.536057 2.518076 4.796356 16 H 4.587344 5.990392 4.929216 3.647319 5.519106 17 C 4.257960 4.645045 2.735382 4.625403 5.342434 18 H 4.909029 5.512143 3.646385 4.920203 5.988134 19 H 4.849270 4.755842 2.454237 5.549967 5.915114 11 12 13 14 15 11 O 0.000000 12 S 1.619141 0.000000 13 O 2.748785 1.446464 0.000000 14 C 1.538975 2.803825 3.871678 0.000000 15 H 2.068325 3.597186 4.575798 1.098887 0.000000 16 H 2.086613 3.135515 4.413462 1.101174 1.813033 17 C 2.661534 2.021280 2.816204 2.751006 3.838950 18 H 2.782961 2.525733 3.650409 2.661895 3.728330 19 H 3.625034 2.599349 3.031733 3.841669 4.927553 16 17 18 19 16 H 0.000000 17 C 2.722162 0.000000 18 H 2.197986 1.093678 0.000000 19 H 3.761566 1.091332 1.773195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461046 0.8458757 0.7070813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8090673166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559196642909E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002333076 0.001909782 0.000708864 2 6 0.000482258 0.000676117 0.002421046 3 6 0.001603148 -0.003919705 -0.007067833 4 6 0.003656236 -0.004381528 -0.007849546 5 6 0.002694395 0.001037713 0.003246995 6 6 -0.000534604 -0.000786356 0.002720965 7 1 -0.000004329 0.000010083 0.000079348 8 1 -0.000184510 -0.000005504 0.000133125 9 1 0.000156433 0.000046040 0.000237772 10 1 0.000082193 0.000253809 0.000126034 11 8 -0.024418059 0.020289219 0.010533183 12 16 -0.013411029 -0.006309740 0.032482264 13 8 -0.006235523 0.005258077 0.002297765 14 6 0.022264944 -0.012350382 -0.016205485 15 1 0.000784873 -0.000623388 -0.001056098 16 1 -0.001220168 0.000603061 -0.000330280 17 6 0.015967036 -0.000774677 -0.020745824 18 1 -0.000278510 -0.000700809 -0.000182002 19 1 0.000928292 -0.000231812 -0.001550294 ------------------------------------------------------------------- Cartesian Forces: Max 0.032482264 RMS 0.008661127 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003419784 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45399 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573706 -1.141179 -0.213745 2 6 0 -1.458504 -1.376882 0.581213 3 6 0 -0.545426 -0.334569 0.846129 4 6 0 -0.797230 0.952775 0.327067 5 6 0 -1.946716 1.187409 -0.451487 6 6 0 -2.823419 0.143214 -0.730055 7 1 0 -3.255503 -1.957185 -0.452095 8 1 0 -1.259546 -2.375767 0.965457 9 1 0 -2.127923 2.178985 -0.863463 10 1 0 -3.695567 0.310143 -1.358944 11 8 0 1.516794 1.276145 -0.326708 12 16 0 1.977835 -0.284041 -0.178927 13 8 0 1.746783 -1.351699 -1.129336 14 6 0 0.347676 1.902402 0.380447 15 1 0 0.204972 2.837472 -0.183749 16 1 0 0.719327 2.119715 1.396174 17 6 0 0.793615 -0.608138 1.390143 18 1 0 1.139106 0.088877 2.161300 19 1 0 0.940939 -1.625124 1.761913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389673 0.000000 3 C 2.426493 1.410782 0.000000 4 C 2.798748 2.434990 1.410704 0.000000 5 C 2.423213 2.807207 2.442098 1.408020 0.000000 6 C 1.406627 2.427573 2.811029 2.424528 1.391600 7 H 1.089735 2.152599 3.415081 3.888195 3.406082 8 H 2.154470 1.088576 2.165801 3.420595 3.895659 9 H 3.412381 3.896075 3.427091 2.166032 1.088936 10 H 2.162496 3.408037 3.898896 3.414083 2.156746 11 O 4.752726 4.088431 2.867525 2.426252 3.466893 12 S 4.631676 3.685178 2.723993 3.080053 4.200185 13 O 4.421454 3.633246 3.192373 3.728769 4.533045 14 C 4.260390 3.749173 2.453270 1.488439 2.543141 15 H 4.853001 4.594900 3.418420 2.194864 2.724731 16 H 4.906051 4.199202 2.815255 2.191959 3.375031 17 C 3.767683 2.513438 1.470993 2.469285 3.758325 18 H 4.575899 3.375307 2.178677 2.803592 4.189956 19 H 4.060807 2.685703 2.171053 3.424263 4.598700 6 7 8 9 10 6 C 0.000000 7 H 2.162321 0.000000 8 H 3.415512 2.483648 0.000000 9 H 2.155429 4.306803 4.984455 0.000000 10 H 1.088122 2.481291 4.307104 2.489092 0.000000 11 O 4.503739 5.765844 4.765943 3.793045 5.400684 12 S 4.851631 5.501077 4.020643 4.836562 5.825202 13 O 4.825033 5.084106 3.804588 5.248787 5.695052 14 C 3.792598 5.345319 4.607399 2.784313 4.680661 15 H 4.090065 5.919091 5.535644 2.517542 4.794026 16 H 4.580224 5.986358 4.930599 3.635424 5.509674 17 C 4.259425 4.648561 2.742324 4.624086 5.343545 18 H 4.905557 5.507158 3.641159 4.918457 5.984575 19 H 4.848434 4.756282 2.457629 5.548131 5.914575 11 12 13 14 15 11 O 0.000000 12 S 1.633578 0.000000 13 O 2.757294 1.447950 0.000000 14 C 1.503032 2.784035 3.850471 0.000000 15 H 2.044274 3.589834 4.562946 1.101380 0.000000 16 H 2.077471 3.137328 4.414135 1.103200 1.809943 17 C 2.649733 1.992334 2.794492 2.742473 3.833519 18 H 2.782523 2.513801 3.643188 2.662081 3.731841 19 H 3.620954 2.576920 3.013879 3.834560 4.923618 16 17 18 19 16 H 0.000000 17 C 2.728871 0.000000 18 H 2.210415 1.095390 0.000000 19 H 3.769177 1.092785 1.771039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535513 0.8488385 0.7081671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1375367055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598299459202E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-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 -0.002060934 0.001555202 0.001215537 2 6 0.000181725 0.000149546 0.001971788 3 6 0.002560822 -0.003908991 -0.006994113 4 6 0.003939956 -0.003968383 -0.007452009 5 6 0.002129202 0.000826231 0.002563812 6 6 -0.000512533 -0.000156034 0.002716606 7 1 -0.000067473 0.000044895 0.000132638 8 1 -0.000212192 -0.000020474 0.000172278 9 1 0.000110558 0.000065980 0.000260167 10 1 0.000036194 0.000240692 0.000179663 11 8 -0.015738516 0.014694913 0.005652920 12 16 -0.011272095 -0.005386134 0.030208436 13 8 -0.006361683 0.005889703 0.002367316 14 6 0.013860325 -0.007657520 -0.011814660 15 1 0.000377900 -0.000377246 -0.000834512 16 1 -0.000943513 0.000470183 -0.000384099 17 6 0.013246068 -0.001468255 -0.018206911 18 1 -0.000129284 -0.000695227 -0.000294870 19 1 0.000855472 -0.000299080 -0.001459986 ------------------------------------------------------------------- Cartesian Forces: Max 0.030208436 RMS 0.006932730 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 = 0.000005855 at pt 33 Maximum DWI gradient std dev = 0.004434075 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 = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71916 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575721 -1.139720 -0.212214 2 6 0 -1.458427 -1.376989 0.582979 3 6 0 -0.542419 -0.338555 0.838863 4 6 0 -0.793182 0.948811 0.319654 5 6 0 -1.944825 1.188123 -0.449233 6 6 0 -2.823980 0.143320 -0.727245 7 1 0 -3.256836 -1.956369 -0.449991 8 1 0 -1.262283 -2.376127 0.967824 9 1 0 -2.126911 2.179914 -0.860138 10 1 0 -3.695552 0.312985 -1.356319 11 8 0 1.507742 1.285513 -0.324062 12 16 0 1.974011 -0.285927 -0.167733 13 8 0 1.741759 -1.346894 -1.127521 14 6 0 0.358095 1.896808 0.370197 15 1 0 0.207417 2.833984 -0.192644 16 1 0 0.709658 2.125138 1.392331 17 6 0 0.805814 -0.610112 1.372862 18 1 0 1.138300 0.080646 2.157912 19 1 0 0.950636 -1.629217 1.744753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391752 0.000000 3 C 2.425065 1.408152 0.000000 4 C 2.796835 2.433359 1.410592 0.000000 5 C 2.423440 2.807463 2.440631 1.405254 0.000000 6 C 1.404665 2.427501 2.808988 2.422592 1.393491 7 H 1.089665 2.153365 3.412700 3.886130 3.407228 8 H 2.155530 1.088511 2.164841 3.419853 3.895869 9 H 3.411921 3.896282 3.426354 2.164799 1.088874 10 H 2.161793 3.409049 3.896867 3.411292 2.157247 11 O 4.750677 4.087762 2.862368 2.412880 3.456208 12 S 4.629363 3.679078 2.710798 3.069117 4.196349 13 O 4.418296 3.628761 3.178189 3.713557 4.525184 14 C 4.262274 3.750036 2.455080 1.492210 2.545023 15 H 4.851449 4.594444 3.419249 2.194886 2.721551 16 H 4.901793 4.197682 2.818476 2.189272 3.363872 17 C 3.771966 2.517698 1.475342 2.469064 3.757618 18 H 4.571733 3.368695 2.177255 2.804198 4.186810 19 H 4.062575 2.686433 2.171558 3.423162 4.597247 6 7 8 9 10 6 C 0.000000 7 H 2.161696 0.000000 8 H 3.414641 2.482869 0.000000 9 H 2.156682 4.307410 4.984630 0.000000 10 H 1.088190 2.482714 4.307408 2.488424 0.000000 11 O 4.497886 5.764274 4.769656 3.781274 5.393110 12 S 4.849538 5.498345 4.016469 4.835014 5.823691 13 O 4.819433 5.080990 3.804479 5.241801 5.689630 14 C 3.795352 5.346719 4.608769 2.787315 4.682030 15 H 4.088378 5.917326 5.536421 2.514447 4.789858 16 H 4.572396 5.982133 4.932560 3.622533 5.499532 17 C 4.260694 4.651916 2.749526 4.622922 5.344421 18 H 4.901809 5.501619 3.635223 4.917027 5.980797 19 H 4.847720 4.756758 2.461403 5.546732 5.914039 11 12 13 14 15 11 O 0.000000 12 S 1.646593 0.000000 13 O 2.762223 1.449409 0.000000 14 C 1.475590 2.768553 3.831356 0.000000 15 H 2.026297 3.585431 4.550598 1.103537 0.000000 16 H 2.070728 3.137774 4.412471 1.104758 1.807444 17 C 2.639251 1.960411 2.769613 2.736866 3.830233 18 H 2.783592 2.498282 3.632645 2.665162 3.737984 19 H 3.617459 2.551339 2.992581 3.830582 4.921996 16 17 18 19 16 H 0.000000 17 C 2.737009 0.000000 18 H 2.224814 1.097268 0.000000 19 H 3.778552 1.094464 1.769054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615545 0.8519078 0.7091372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4632536875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628070162799E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001794636 0.001226761 0.001691991 2 6 -0.000025241 -0.000335634 0.001405093 3 6 0.003153784 -0.003716471 -0.006829809 4 6 0.003769318 -0.003551093 -0.006703221 5 6 0.001500766 0.000537789 0.001772684 6 6 -0.000575271 0.000338641 0.002631973 7 1 -0.000141819 0.000083779 0.000204078 8 1 -0.000222896 -0.000029788 0.000201339 9 1 0.000057148 0.000077668 0.000272753 10 1 -0.000028812 0.000213628 0.000240318 11 8 -0.007589580 0.009354545 0.001275887 12 16 -0.008047388 -0.004225914 0.026505819 13 8 -0.006388115 0.006312250 0.002234566 14 6 0.006360098 -0.003213004 -0.007749262 15 1 0.000036088 -0.000166935 -0.000622754 16 1 -0.000674296 0.000365810 -0.000366973 17 6 0.009962236 -0.002213777 -0.014585084 18 1 -0.000045008 -0.000688581 -0.000305219 19 1 0.000693624 -0.000369673 -0.001274179 ------------------------------------------------------------------- Cartesian Forces: Max 0.026505819 RMS 0.005321991 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 = 0.000003895 at pt 33 Maximum DWI gradient std dev = 0.004972407 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98369 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578113 -1.138193 -0.209580 2 6 0 -1.458534 -1.377742 0.584484 3 6 0 -0.537943 -0.343495 0.829528 4 6 0 -0.788262 0.944158 0.310964 5 6 0 -1.943162 1.188655 -0.447323 6 6 0 -2.824913 0.143978 -0.723658 7 1 0 -3.259881 -1.954673 -0.445873 8 1 0 -1.265922 -2.376747 0.971245 9 1 0 -2.126444 2.181230 -0.855690 10 1 0 -3.696726 0.316231 -1.351806 11 8 0 1.502934 1.293170 -0.324254 12 16 0 1.970821 -0.287774 -0.155035 13 8 0 1.735084 -1.340181 -1.125374 14 6 0 0.363452 1.894497 0.361289 15 1 0 0.206215 2.832249 -0.201577 16 1 0 0.700691 2.130859 1.387331 17 6 0 0.817348 -0.613756 1.355421 18 1 0 1.137799 0.069796 2.154256 19 1 0 0.960189 -1.635707 1.725623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393334 0.000000 3 C 2.423548 1.406130 0.000000 4 C 2.794766 2.432138 1.410538 0.000000 5 C 2.423615 2.808182 2.439769 1.403058 0.000000 6 C 1.403263 2.427727 2.807178 2.420470 1.394703 7 H 1.089624 2.153912 3.410497 3.883931 3.407970 8 H 2.156434 1.088436 2.164290 3.419435 3.896547 9 H 3.411749 3.896985 3.426008 2.163830 1.088835 10 H 2.161324 3.410024 3.895044 3.408557 2.157360 11 O 4.751802 4.090216 2.859207 2.403100 3.449876 12 S 4.628065 3.673608 2.695620 3.057344 4.193392 13 O 4.413971 3.622736 3.159379 3.694394 4.514893 14 C 4.263321 3.751933 2.457716 1.494029 2.544117 15 H 4.849428 4.594922 3.420862 2.194669 2.716912 16 H 4.897691 4.197273 2.822726 2.187191 3.353157 17 C 3.775370 2.521439 1.478654 2.469001 3.757524 18 H 4.566723 3.361621 2.175735 2.805699 4.184779 19 H 4.063510 2.686813 2.171912 3.422579 4.596539 6 7 8 9 10 6 C 0.000000 7 H 2.161179 0.000000 8 H 3.414264 2.482386 0.000000 9 H 2.157704 4.307937 4.985313 0.000000 10 H 1.088255 2.483657 4.307842 2.487999 0.000000 11 O 4.495600 5.766080 4.776314 3.774051 5.389502 12 S 4.848588 5.497579 4.013580 4.834717 5.823931 13 O 4.812242 5.078286 3.804776 5.233017 5.683267 14 C 3.795668 5.347538 4.611988 2.786187 4.680883 15 H 4.084985 5.915076 5.538622 2.508583 4.783965 16 H 4.564411 5.978155 4.935505 3.609206 5.489355 17 C 4.261783 4.654730 2.756038 4.622431 5.345167 18 H 4.898058 5.495337 3.628080 4.916626 5.977109 19 H 4.846984 4.756693 2.464508 5.546124 5.913332 11 12 13 14 15 11 O 0.000000 12 S 1.657389 0.000000 13 O 2.762286 1.450755 0.000000 14 C 1.459446 2.759082 3.815060 0.000000 15 H 2.016257 3.584766 4.538724 1.104953 0.000000 16 H 2.067569 3.137182 4.408149 1.105604 1.805847 17 C 2.632053 1.928274 2.743042 2.735992 3.830493 18 H 2.788006 2.480848 3.619497 2.672803 3.748192 19 H 3.615921 2.524911 2.969172 3.831429 4.923943 16 17 18 19 16 H 0.000000 17 C 2.747278 0.000000 18 H 2.242146 1.099122 0.000000 19 H 3.790620 1.096284 1.767488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696860 0.8548011 0.7098451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7529023805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650284178271E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633426 0.000950595 0.002035847 2 6 -0.000108370 -0.000693250 0.000767287 3 6 0.003168275 -0.003353767 -0.006427718 4 6 0.003248082 -0.003049509 -0.005735566 5 6 0.000922218 0.000229292 0.001016993 6 6 -0.000761860 0.000574821 0.002476454 7 1 -0.000215268 0.000115039 0.000284411 8 1 -0.000208450 -0.000034117 0.000198979 9 1 0.000007287 0.000072500 0.000259058 10 1 -0.000104155 0.000175463 0.000296675 11 8 -0.002182548 0.005602789 -0.001253251 12 16 -0.004067622 -0.002822854 0.021602400 13 8 -0.006244636 0.006429648 0.001844942 14 6 0.001900663 -0.000477374 -0.005180360 15 1 -0.000145353 -0.000051671 -0.000475189 16 1 -0.000453485 0.000296828 -0.000327097 17 6 0.006480113 -0.002864506 -0.010179359 18 1 -0.000058259 -0.000675514 -0.000197595 19 1 0.000456794 -0.000424412 -0.001006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.021602400 RMS 0.004046312 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 = 0.000002036 at pt 33 Maximum DWI gradient std dev = 0.004027150 at pt 35 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 = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24801 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581136 -1.136649 -0.205670 2 6 0 -1.458766 -1.379243 0.585292 3 6 0 -0.532534 -0.349202 0.818334 4 6 0 -0.782853 0.939020 0.301301 5 6 0 -1.941892 1.188822 -0.446050 6 6 0 -2.826587 0.145033 -0.719240 7 1 0 -3.265346 -1.951976 -0.438825 8 1 0 -1.270121 -2.377693 0.975200 9 1 0 -2.126736 2.182662 -0.850550 10 1 0 -3.699862 0.319663 -1.344797 11 8 0 1.501993 1.299273 -0.326625 12 16 0 1.969370 -0.289190 -0.141858 13 8 0 1.726656 -1.331372 -1.123241 14 6 0 0.365202 1.894631 0.352893 15 1 0 0.202520 2.831552 -0.211210 16 1 0 0.692744 2.136987 1.381008 17 6 0 0.826433 -0.619483 1.340596 18 1 0 1.135898 0.055968 2.152634 19 1 0 0.967323 -1.645036 1.706674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394341 0.000000 3 C 2.421864 1.404706 0.000000 4 C 2.792712 2.431430 1.410495 0.000000 5 C 2.423682 2.809277 2.439359 1.401536 0.000000 6 C 1.402395 2.428201 2.805545 2.418422 1.395283 7 H 1.089616 2.154199 3.408460 3.881806 3.408255 8 H 2.157175 1.088355 2.164121 3.419379 3.897597 9 H 3.411771 3.898076 3.425929 2.163198 1.088809 10 H 2.161019 3.410870 3.893389 3.406197 2.157230 11 O 4.756080 4.095380 2.857919 2.396789 3.447725 12 S 4.629186 3.670025 2.680503 3.046247 4.192257 13 O 4.408732 3.615009 3.136608 3.671735 4.502023 14 C 4.263984 3.754880 2.461169 1.494619 2.541488 15 H 4.847205 4.596203 3.423077 2.194381 2.711496 16 H 4.894132 4.198337 2.828258 2.185928 3.343421 17 C 3.777555 2.523857 1.480743 2.469588 3.758416 18 H 4.560732 3.353904 2.174439 2.808704 4.184412 19 H 4.062890 2.685899 2.172074 3.422796 4.596575 6 7 8 9 10 6 C 0.000000 7 H 2.160692 0.000000 8 H 3.414361 2.482263 0.000000 9 H 2.158464 4.308270 4.986381 0.000000 10 H 1.088313 2.483935 4.308336 2.487925 0.000000 11 O 4.497002 5.771546 4.785337 3.771279 5.390326 12 S 4.850065 5.500482 4.012974 4.836360 5.827346 13 O 4.803646 5.076776 3.805116 5.222205 5.676451 14 C 3.794481 5.348279 4.616741 2.782264 4.678400 15 H 4.080560 5.912703 5.541884 2.501049 4.777362 16 H 4.556821 5.974771 4.939621 3.596026 5.479750 17 C 4.262859 4.656666 2.760499 4.623239 5.346089 18 H 4.894577 5.488028 3.619114 4.918000 5.973787 19 H 4.845943 4.755299 2.465359 5.546519 5.912202 11 12 13 14 15 11 O 0.000000 12 S 1.666072 0.000000 13 O 2.757783 1.451953 0.000000 14 C 1.452063 2.754488 3.799951 0.000000 15 H 2.012419 3.586865 4.526006 1.105666 0.000000 16 H 2.067041 3.136117 4.401108 1.105912 1.804965 17 C 2.630139 1.900807 2.718028 2.740266 3.834972 18 H 2.797598 2.465462 3.606253 2.685837 3.763352 19 H 3.617891 2.501896 2.946759 3.837253 4.929811 16 17 18 19 16 H 0.000000 17 C 2.760006 0.000000 18 H 2.263279 1.100640 0.000000 19 H 3.805936 1.098008 1.766554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774677 0.8571247 0.7101735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9808597007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000214 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667119710130E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001641083 0.000714692 0.002174584 2 6 -0.000131943 -0.000872980 0.000150346 3 6 0.002641943 -0.002867081 -0.005658529 4 6 0.002622426 -0.002505001 -0.004799238 5 6 0.000509015 -0.000044442 0.000431997 6 6 -0.001037183 0.000571251 0.002309032 7 1 -0.000269764 0.000128500 0.000348780 8 1 -0.000170046 -0.000037635 0.000151283 9 1 -0.000022861 0.000048245 0.000209992 10 1 -0.000169721 0.000139183 0.000337052 11 8 0.000389780 0.003473796 -0.001913280 12 16 -0.000308692 -0.001356343 0.016463139 13 8 -0.005851775 0.006297471 0.001279286 14 6 0.000374617 0.000368279 -0.004062462 15 1 -0.000168378 -0.000030331 -0.000412596 16 1 -0.000305494 0.000245936 -0.000302381 17 6 0.003468710 -0.003194244 -0.005948165 18 1 -0.000144486 -0.000645468 -0.000034752 19 1 0.000214936 -0.000433829 -0.000724087 ------------------------------------------------------------------- Cartesian Forces: Max 0.016463139 RMS 0.003078557 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 = 0.000001042 at pt 33 Maximum DWI gradient std dev = 0.003711083 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51252 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585199 -1.135191 -0.200570 2 6 0 -1.459149 -1.381406 0.585011 3 6 0 -0.527160 -0.355308 0.806205 4 6 0 -0.777323 0.933642 0.290930 5 6 0 -1.941025 1.188452 -0.445575 6 6 0 -2.829412 0.146228 -0.713929 7 1 0 -3.273561 -1.948502 -0.428551 8 1 0 -1.274243 -2.379097 0.978414 9 1 0 -2.127586 2.183687 -0.845774 10 1 0 -3.705465 0.323220 -1.335003 11 8 0 1.503867 1.304185 -0.329846 12 16 0 1.970375 -0.289800 -0.129207 13 8 0 1.716797 -1.320452 -1.121562 14 6 0 0.365738 1.895428 0.343881 15 1 0 0.198427 2.830513 -0.222653 16 1 0 0.685684 2.143385 1.373150 17 6 0 0.832017 -0.627044 1.330349 18 1 0 1.130955 0.039569 2.154825 19 1 0 0.970589 -1.656737 1.689805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394900 0.000000 3 C 2.420194 1.403712 0.000000 4 C 2.791068 2.431217 1.410490 0.000000 5 C 2.423697 2.810423 2.439090 1.400560 0.000000 6 C 1.401861 2.428690 2.804053 2.416781 1.395520 7 H 1.089629 2.154297 3.406700 3.880156 3.408287 8 H 2.157755 1.088275 2.164142 3.419620 3.898685 9 H 3.411840 3.899211 3.425915 2.162850 1.088787 10 H 2.160764 3.411472 3.891889 3.404452 2.157072 11 O 4.763164 4.102295 2.858251 2.393009 3.448778 12 S 4.633901 3.669244 2.667765 3.036968 4.193372 13 O 4.403375 3.605931 3.111773 3.646465 4.486783 14 C 4.264869 3.758457 2.465121 1.494800 2.538546 15 H 4.845190 4.597840 3.425562 2.194077 2.706162 16 H 4.891251 4.200669 2.834763 2.185193 3.334555 17 C 3.778795 2.524685 1.481867 2.471054 3.760278 18 H 4.553871 3.345463 2.173487 2.813360 4.185579 19 H 4.060684 2.683282 2.172031 3.423757 4.597004 6 7 8 9 10 6 C 0.000000 7 H 2.160232 0.000000 8 H 3.414651 2.482384 0.000000 9 H 2.158977 4.308401 4.987470 0.000000 10 H 1.088360 2.483731 4.308742 2.488049 0.000000 11 O 4.501743 5.780444 4.795415 3.771891 5.395348 12 S 4.854892 5.508154 4.014914 4.839927 5.834801 13 O 4.794302 5.077241 3.804859 5.209062 5.669933 14 C 3.793106 5.349481 4.622092 2.777596 4.676023 15 H 4.076094 5.910674 5.545390 2.493391 4.771185 16 H 4.549773 5.972042 4.944691 3.583258 5.470767 17 C 4.264163 4.657869 2.762224 4.625470 5.347509 18 H 4.891383 5.479599 3.608166 4.921273 5.970789 19 H 4.844444 4.752406 2.463159 5.547676 5.910599 11 12 13 14 15 11 O 0.000000 12 S 1.672924 0.000000 13 O 2.749704 1.453036 0.000000 14 C 1.448728 2.752071 3.783486 0.000000 15 H 2.011303 3.589552 4.510431 1.106046 0.000000 16 H 2.067336 3.134948 4.391464 1.106003 1.804481 17 C 2.633871 1.881461 2.697317 2.748345 3.842909 18 H 2.812811 2.455588 3.595494 2.703569 3.783038 19 H 3.623595 2.485336 2.928088 3.846457 4.938537 16 17 18 19 16 H 0.000000 17 C 2.774621 0.000000 18 H 2.288083 1.101588 0.000000 19 H 3.823921 1.099400 1.766187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848725 0.8585528 0.7100778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1420848317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680254038887E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763525 0.000506441 0.002130086 2 6 -0.000189568 -0.000899239 -0.000341878 3 6 0.001893467 -0.002349773 -0.004603736 4 6 0.002054008 -0.002046223 -0.004027191 5 6 0.000264488 -0.000274580 0.000024193 6 6 -0.001318786 0.000469147 0.002179261 7 1 -0.000294099 0.000125679 0.000375008 8 1 -0.000122018 -0.000045237 0.000072375 9 1 -0.000027128 0.000014469 0.000135558 10 1 -0.000211682 0.000115810 0.000358316 11 8 0.001542238 0.002180270 -0.001630643 12 16 0.002259659 -0.000190355 0.012194506 13 8 -0.005189505 0.006047395 0.000707202 14 6 0.000180562 0.000247582 -0.003584346 15 1 -0.000115863 -0.000057802 -0.000396238 16 1 -0.000218869 0.000198256 -0.000287629 17 6 0.001438268 -0.003069519 -0.002894650 18 1 -0.000227360 -0.000585024 0.000085482 19 1 0.000045714 -0.000387298 -0.000495675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012194506 RMS 0.002415996 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 = 0.000000392 at pt 33 Maximum DWI gradient std dev = 0.003715398 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77705 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590525 -1.133939 -0.194642 2 6 0 -1.459833 -1.383977 0.583559 3 6 0 -0.522677 -0.361359 0.794502 4 6 0 -0.772042 0.928200 0.280252 5 6 0 -1.940491 1.187419 -0.445965 6 6 0 -2.833592 0.147392 -0.707768 7 1 0 -3.284080 -1.944708 -0.415880 8 1 0 -1.277728 -2.381079 0.979577 9 1 0 -2.128423 2.183799 -0.842612 10 1 0 -3.713470 0.326983 -1.322723 11 8 0 1.507970 1.307891 -0.332782 12 16 0 1.973597 -0.289567 -0.117665 13 8 0 1.706423 -1.307762 -1.120676 14 6 0 0.366389 1.895625 0.333985 15 1 0 0.195436 2.828130 -0.236254 16 1 0 0.679251 2.149612 1.364018 17 6 0 0.834414 -0.635335 1.324522 18 1 0 1.123047 0.022299 2.160320 19 1 0 0.970502 -1.669195 1.675844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418942 1.403034 0.000000 4 C 2.790130 2.431299 1.410532 0.000000 5 C 2.423718 2.811233 2.438785 1.399950 0.000000 6 C 1.401495 2.428956 2.802851 2.415747 1.395645 7 H 1.089638 2.154339 3.405491 3.879245 3.408277 8 H 2.158144 1.088212 2.164168 3.419957 3.899436 9 H 3.411860 3.900000 3.425842 2.162665 1.088770 10 H 2.160524 3.411770 3.890709 3.403379 2.156967 11 O 4.772765 4.110193 2.860192 2.391325 3.452421 12 S 4.642209 3.671224 2.658681 3.029823 4.196350 13 O 4.399036 3.596582 3.087470 3.620071 4.470027 14 C 4.266268 3.762069 2.469108 1.494932 2.536055 15 H 4.843687 4.599332 3.427972 2.193747 2.701499 16 H 4.889025 4.203695 2.841471 2.184639 3.326395 17 C 3.779772 2.524492 1.482457 2.473023 3.762600 18 H 4.546796 3.336924 2.172800 2.818985 4.187540 19 H 4.057848 2.679732 2.171815 3.424996 4.597412 6 7 8 9 10 6 C 0.000000 7 H 2.159866 0.000000 8 H 3.414822 2.482573 0.000000 9 H 2.159259 4.308388 4.988202 0.000000 10 H 1.088397 2.483409 4.308947 2.488100 0.000000 11 O 4.509605 5.792241 4.805299 3.774983 5.404220 12 S 4.862943 5.520108 4.018641 4.844549 5.845941 13 O 4.785363 5.080114 3.803712 5.193684 5.664667 14 C 3.792288 5.351297 4.627106 2.773357 4.674459 15 H 4.072308 5.909254 5.548362 2.486595 4.766098 16 H 4.543264 5.969882 4.950225 3.571193 5.462284 17 C 4.265810 4.658911 2.761839 4.628433 5.349506 18 H 4.888412 5.470713 3.596402 4.925620 5.967941 19 H 4.842801 4.748967 2.458883 5.549010 5.908953 11 12 13 14 15 11 O 0.000000 12 S 1.677783 0.000000 13 O 2.738941 1.454005 0.000000 14 C 1.446796 2.749940 3.764759 0.000000 15 H 2.010769 3.591094 4.491201 1.106329 0.000000 16 H 2.067463 3.133738 4.379751 1.106057 1.804255 17 C 2.641299 1.870079 2.681707 2.757892 3.852260 18 H 2.831337 2.451513 3.588081 2.723487 3.804828 19 H 3.631321 2.475126 2.914230 3.856615 4.948008 16 17 18 19 16 H 0.000000 17 C 2.789546 0.000000 18 H 2.314414 1.101976 0.000000 19 H 3.842571 1.100370 1.766109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922215 0.8589587 0.7095847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2461825979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691006360156E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878277 0.000348160 0.001989810 2 6 -0.000291228 -0.000839867 -0.000633642 3 6 0.001232168 -0.001902759 -0.003557706 4 6 0.001592509 -0.001727015 -0.003420877 5 6 0.000129040 -0.000456239 -0.000255080 6 6 -0.001538755 0.000376412 0.002083184 7 1 -0.000291098 0.000114122 0.000364803 8 1 -0.000082576 -0.000055682 -0.000003138 9 1 -0.000014688 -0.000016014 0.000057915 10 1 -0.000230669 0.000104284 0.000364003 11 8 0.002161950 0.001320085 -0.001069203 12 16 0.003414897 0.000422638 0.009250687 13 8 -0.004348037 0.005738688 0.000236852 14 6 0.000275567 -0.000082900 -0.003262832 15 1 -0.000057199 -0.000092763 -0.000385972 16 1 -0.000172541 0.000156342 -0.000272096 17 6 0.000387321 -0.002606596 -0.001271332 18 1 -0.000257538 -0.000491464 0.000126505 19 1 -0.000030847 -0.000309433 -0.000341881 ------------------------------------------------------------------- Cartesian Forces: Max 0.009250687 RMS 0.002001678 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003857039 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04197 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597008 -1.132901 -0.188221 2 6 0 -1.460954 -1.386717 0.581242 3 6 0 -0.519358 -0.367124 0.783966 4 6 0 -0.767228 0.922735 0.269566 5 6 0 -1.940206 1.185722 -0.447190 6 6 0 -2.839063 0.148497 -0.700872 7 1 0 -3.296072 -1.940938 -0.401959 8 1 0 -1.280519 -2.383633 0.978393 9 1 0 -2.128765 2.182814 -0.841730 10 1 0 -3.723442 0.331038 -1.308504 11 8 0 1.513953 1.310485 -0.334738 12 16 0 1.978172 -0.288838 -0.107187 13 8 0 1.696506 -1.293806 -1.120717 14 6 0 0.367439 1.894851 0.323438 15 1 0 0.193886 2.824190 -0.251657 16 1 0 0.673027 2.155466 1.354083 17 6 0 0.834792 -0.643225 1.321426 18 1 0 1.113514 0.006101 2.167102 19 1 0 0.968689 -1.680793 1.664576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418303 1.402594 0.000000 4 C 2.789857 2.431454 1.410597 0.000000 5 C 2.423729 2.811547 2.438418 1.399564 0.000000 6 C 1.401208 2.428968 2.802077 2.415304 1.395755 7 H 1.089632 2.154414 3.404915 3.878997 3.408286 8 H 2.158347 1.088176 2.164134 3.420230 3.899714 9 H 3.411787 3.900304 3.425677 2.162536 1.088765 10 H 2.160325 3.411843 3.889989 3.402883 2.156913 11 O 4.784517 4.118737 2.863604 2.391510 3.458240 12 S 4.653093 3.675168 2.652911 3.024413 4.200430 13 O 4.396556 3.588154 3.065389 3.593874 4.452794 14 C 4.268140 3.765391 2.472858 1.495119 2.534158 15 H 4.842694 4.600430 3.430120 2.193387 2.697622 16 H 4.887247 4.206925 2.847855 2.184064 3.318731 17 C 3.781014 2.524104 1.482841 2.474896 3.764792 18 H 4.540137 3.329081 2.172242 2.824545 4.189419 19 H 4.055519 2.676426 2.171516 3.426050 4.597622 6 7 8 9 10 6 C 0.000000 7 H 2.159617 0.000000 8 H 3.414773 2.482701 0.000000 9 H 2.159354 4.308287 4.988468 0.000000 10 H 1.088423 2.483213 4.308968 2.487960 0.000000 11 O 4.520289 5.806256 4.814551 3.779867 5.416442 12 S 4.873343 5.534796 4.023147 4.849284 5.859676 13 O 4.777855 5.085393 3.802192 5.176623 5.661380 14 C 3.792178 5.353577 4.631431 2.769761 4.673762 15 H 4.069387 5.908371 5.550524 2.480778 4.762163 16 H 4.537129 5.968078 4.955896 3.559829 5.454067 17 C 4.267754 4.660273 2.760658 4.631243 5.351936 18 H 4.885531 5.462186 3.585422 4.929861 5.965028 19 H 4.841551 4.746201 2.454337 5.550068 5.907856 11 12 13 14 15 11 O 0.000000 12 S 1.680808 0.000000 13 O 2.726431 1.454833 0.000000 14 C 1.445397 2.747434 3.744267 0.000000 15 H 2.010170 3.591030 4.468896 1.106584 0.000000 16 H 2.067188 3.132624 4.366878 1.106134 1.804209 17 C 2.649740 1.863825 2.670182 2.766989 3.861129 18 H 2.849732 2.450920 3.583210 2.742827 3.825930 19 H 3.638999 2.468954 2.904709 3.865925 4.956525 16 17 18 19 16 H 0.000000 17 C 2.803552 0.000000 18 H 2.339829 1.102034 0.000000 19 H 3.860143 1.101012 1.766102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998739 0.8584694 0.7087673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3109745496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700201969987E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912040 0.000250861 0.001835627 2 6 -0.000392321 -0.000750747 -0.000733245 3 6 0.000758807 -0.001560894 -0.002740500 4 6 0.001236072 -0.001504337 -0.002952170 5 6 0.000046919 -0.000575737 -0.000441386 6 6 -0.001662156 0.000317858 0.001992601 7 1 -0.000273014 0.000100105 0.000337472 8 1 -0.000058945 -0.000061919 -0.000051789 9 1 0.000000328 -0.000037880 -0.000005258 10 1 -0.000233202 0.000097530 0.000358888 11 8 0.002496356 0.000792351 -0.000480326 12 16 0.003635706 0.000556910 0.007320699 13 8 -0.003458258 0.005364470 -0.000131506 14 6 0.000342989 -0.000331725 -0.002970164 15 1 -0.000016606 -0.000117820 -0.000369839 16 1 -0.000151467 0.000126570 -0.000255004 17 6 -0.000062821 -0.002049005 -0.000590911 18 1 -0.000245893 -0.000383992 0.000116464 19 1 -0.000050454 -0.000232598 -0.000239653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320699 RMS 0.001718297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004226138 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 5.30727 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604392 -1.131998 -0.181427 2 6 0 -1.462556 -1.389487 0.578498 3 6 0 -0.517063 -0.372585 0.774543 4 6 0 -0.762919 0.917242 0.258918 5 6 0 -1.940128 1.183468 -0.449158 6 6 0 -2.845609 0.149576 -0.693357 7 1 0 -3.308905 -1.937292 -0.387397 8 1 0 -1.282915 -2.386593 0.975494 9 1 0 -2.128526 2.180841 -0.843104 10 1 0 -3.734908 0.335374 -1.292795 11 8 0 1.521457 1.312293 -0.335333 12 16 0 1.983364 -0.288022 -0.097524 13 8 0 1.687687 -1.279036 -1.121728 14 6 0 0.368748 1.893259 0.312477 15 1 0 0.193486 2.818915 -0.268468 16 1 0 0.666493 2.161140 1.343679 17 6 0 0.834097 -0.650185 1.319572 18 1 0 1.103454 -0.007914 2.173560 19 1 0 0.966307 -1.690765 1.655585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790038 2.431588 1.410663 0.000000 5 C 2.423698 2.811450 2.438003 1.399310 0.000000 6 C 1.400960 2.428820 2.801697 2.415313 1.395874 7 H 1.089615 2.154542 3.404819 3.879192 3.408300 8 H 2.158420 1.088162 2.164056 3.420410 3.899603 9 H 3.411622 3.900219 3.425431 2.162409 1.088778 10 H 2.160182 3.411813 3.889681 3.402808 2.156901 11 O 4.798008 4.127837 2.868136 2.393236 3.465851 12 S 4.665495 3.680298 2.649489 3.020230 4.205083 13 O 4.396332 3.581481 3.046051 3.568655 4.435913 14 C 4.270325 3.768402 2.476330 1.495375 2.532745 15 H 4.842046 4.601138 3.431971 2.192990 2.694372 16 H 4.885631 4.210142 2.853854 2.183394 3.311280 17 C 3.782638 2.523960 1.483156 2.476344 3.766565 18 H 4.534054 3.322254 2.171706 2.829332 4.190636 19 H 4.054223 2.673997 2.171226 3.426749 4.597665 6 7 8 9 10 6 C 0.000000 7 H 2.159461 0.000000 8 H 3.414561 2.482736 0.000000 9 H 2.159322 4.308129 4.988367 0.000000 10 H 1.088439 2.483191 4.308888 2.487656 0.000000 11 O 4.533361 5.821934 4.823332 3.786104 5.431435 12 S 4.885232 5.550876 4.027896 4.853742 5.875026 13 O 4.772338 5.092983 3.801250 5.158669 5.660400 14 C 3.792654 5.356124 4.635160 2.766667 4.673745 15 H 4.067186 5.907825 5.551983 2.475699 4.759149 16 H 4.531089 5.966369 4.961615 3.548878 5.445801 17 C 4.269864 4.662066 2.759573 4.633466 5.354587 18 H 4.882532 5.454348 3.576063 4.933214 5.961813 19 H 4.840980 4.744680 2.450653 5.550745 5.907589 11 12 13 14 15 11 O 0.000000 12 S 1.682534 0.000000 13 O 2.713123 1.455516 0.000000 14 C 1.444271 2.744645 3.722902 0.000000 15 H 2.009449 3.589700 4.444535 1.106822 0.000000 16 H 2.066540 3.132030 4.353836 1.106250 1.804279 17 C 2.657535 1.860144 2.661582 2.774868 3.868709 18 H 2.865697 2.451638 3.579945 2.760051 3.844803 19 H 3.645587 2.464850 2.898859 3.873789 4.963512 16 17 18 19 16 H 0.000000 17 C 2.816420 0.000000 18 H 2.363141 1.101980 0.000000 19 H 3.876125 1.101450 1.766095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079265 0.8572877 0.7076875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3493788591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708245708518E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866041 0.000199240 0.001704816 2 6 -0.000467086 -0.000654317 -0.000701749 3 6 0.000448313 -0.001302958 -0.002177419 4 6 0.000965558 -0.001328276 -0.002596066 5 6 -0.000014785 -0.000631779 -0.000557262 6 6 -0.001686432 0.000280870 0.001888284 7 1 -0.000249702 0.000087681 0.000308772 8 1 -0.000048053 -0.000060791 -0.000071428 9 1 0.000009763 -0.000051475 -0.000047953 10 1 -0.000224224 0.000090770 0.000345893 11 8 0.002621535 0.000505867 0.000064902 12 16 0.003425464 0.000428880 0.005961958 13 8 -0.002610947 0.004925787 -0.000420277 14 6 0.000343471 -0.000454632 -0.002690300 15 1 0.000007167 -0.000131652 -0.000349257 16 1 -0.000145655 0.000109058 -0.000238454 17 6 -0.000240093 -0.001556634 -0.000346099 18 1 -0.000218601 -0.000284851 0.000088728 19 1 -0.000049653 -0.000170790 -0.000167089 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961958 RMS 0.001496440 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555578 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57273 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612430 -1.131145 -0.174241 2 6 0 -1.464621 -1.392194 0.575714 3 6 0 -0.515551 -0.377770 0.765892 4 6 0 -0.759077 0.911743 0.248220 5 6 0 -1.940263 1.180811 -0.451763 6 6 0 -2.852957 0.150640 -0.685352 7 1 0 -3.322243 -1.933735 -0.372304 8 1 0 -1.285248 -2.389708 0.971795 9 1 0 -2.127900 2.178097 -0.846361 10 1 0 -3.747421 0.339889 -1.275978 11 8 0 1.530128 1.313648 -0.334333 12 16 0 1.988748 -0.287396 -0.088533 13 8 0 1.680342 -1.263835 -1.123710 14 6 0 0.370096 1.891147 0.301257 15 1 0 0.193874 2.812611 -0.286452 16 1 0 0.659177 2.166974 1.332991 17 6 0 0.832823 -0.656159 1.318144 18 1 0 1.093392 -0.019467 2.178943 19 1 0 0.963785 -1.699025 1.648536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418330 1.402126 0.000000 4 C 2.790481 2.431701 1.410721 0.000000 5 C 2.423627 2.811102 2.437552 1.399133 0.000000 6 C 1.400737 2.428601 2.801569 2.415609 1.396003 7 H 1.089593 2.154707 3.405001 3.879641 3.408310 8 H 2.158423 1.088159 2.163960 3.420526 3.899252 9 H 3.411392 3.899899 3.425125 2.162275 1.088804 10 H 2.160086 3.411752 3.889634 3.402999 2.156920 11 O 4.812840 4.137425 2.873359 2.396112 3.474917 12 S 4.678685 3.686131 2.647589 3.016932 4.210071 13 O 4.398521 3.577052 3.029464 3.544869 4.420021 14 C 4.272681 3.771185 2.479565 1.495685 2.531674 15 H 4.841606 4.601556 3.433547 2.192553 2.691587 16 H 4.883928 4.213272 2.859600 2.182608 3.303778 17 C 3.784520 2.524124 1.483441 2.477338 3.767895 18 H 4.528401 3.316347 2.171127 2.833105 4.190984 19 H 4.053926 2.672499 2.170993 3.427134 4.597630 6 7 8 9 10 6 C 0.000000 7 H 2.159363 0.000000 8 H 3.414267 2.482712 0.000000 9 H 2.159215 4.307939 4.988045 0.000000 10 H 1.088449 2.483298 4.308768 2.487253 0.000000 11 O 4.548321 5.838873 4.831890 3.793496 5.448617 12 S 4.897977 5.567548 4.032749 4.857958 5.891278 13 O 4.769034 5.102865 3.801770 5.140673 5.661777 14 C 3.793524 5.358802 4.638481 2.763937 4.674186 15 H 4.065512 5.907474 5.552937 2.471182 4.756819 16 H 4.524864 5.964524 4.967354 3.538007 5.437193 17 C 4.271990 4.664160 2.758873 4.635080 5.357259 18 H 4.879221 5.447120 3.568358 4.935430 5.958112 19 H 4.841055 4.744357 2.448096 5.551135 5.908081 11 12 13 14 15 11 O 0.000000 12 S 1.683477 0.000000 13 O 2.699833 1.456070 0.000000 14 C 1.443313 2.741901 3.701511 0.000000 15 H 2.008670 3.587589 4.419050 1.107046 0.000000 16 H 2.065597 3.132479 4.341498 1.106402 1.804425 17 C 2.664030 1.857657 2.655222 2.781536 3.874965 18 H 2.878279 2.452528 3.577776 2.774763 3.861084 19 H 3.650851 2.461839 2.896237 3.880330 4.969084 16 17 18 19 16 H 0.000000 17 C 2.828507 0.000000 18 H 2.384261 1.101930 0.000000 19 H 3.890797 1.101762 1.766082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162605 0.8555817 0.7063840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671537523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715352700887E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001769355 0.000174363 0.001602427 2 6 -0.000514047 -0.000555540 -0.000599078 3 6 0.000251917 -0.001098771 -0.001801609 4 6 0.000759223 -0.001173852 -0.002322666 5 6 -0.000069049 -0.000638906 -0.000621081 6 6 -0.001632844 0.000251829 0.001763737 7 1 -0.000225817 0.000078351 0.000284825 8 1 -0.000044525 -0.000054065 -0.000070185 9 1 0.000012315 -0.000058563 -0.000072600 10 1 -0.000207632 0.000082571 0.000326466 11 8 0.002600484 0.000363717 0.000544840 12 16 0.003064106 0.000215212 0.004907412 13 8 -0.001852628 0.004445500 -0.000635898 14 6 0.000297990 -0.000482573 -0.002426549 15 1 0.000020687 -0.000137664 -0.000326818 16 1 -0.000147695 0.000099876 -0.000224145 17 6 -0.000308307 -0.001180518 -0.000273851 18 1 -0.000189513 -0.000205507 0.000059937 19 1 -0.000045310 -0.000125459 -0.000115164 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907412 RMS 0.001310429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005022157 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83826 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620933 -1.130277 -0.166598 2 6 0 -1.467118 -1.394756 0.573177 3 6 0 -0.514614 -0.382689 0.757694 4 6 0 -0.755652 0.906281 0.237379 5 6 0 -1.940640 1.177888 -0.454903 6 6 0 -2.860844 0.151683 -0.677006 7 1 0 -3.335923 -1.930192 -0.356572 8 1 0 -1.287769 -2.392730 0.968106 9 1 0 -2.127159 2.174799 -0.851064 10 1 0 -3.760574 0.344443 -1.258434 11 8 0 1.539653 1.314786 -0.331590 12 16 0 1.994104 -0.287084 -0.080177 13 8 0 1.674674 -1.248533 -1.126606 14 6 0 0.371299 1.888784 0.289876 15 1 0 0.194796 2.805532 -0.305477 16 1 0 0.650747 2.173266 1.322107 17 6 0 0.831192 -0.661315 1.316734 18 1 0 1.083551 -0.028796 2.183031 19 1 0 0.961178 -1.705826 1.643044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418632 1.401994 0.000000 4 C 2.791064 2.431813 1.410770 0.000000 5 C 2.423539 2.810635 2.437077 1.399007 0.000000 6 C 1.400533 2.428354 2.801555 2.416061 1.396138 7 H 1.089571 2.154891 3.405310 3.880226 3.408320 8 H 2.158395 1.088158 2.163863 3.420611 3.898783 9 H 3.411133 3.899466 3.424784 2.162146 1.088836 10 H 2.160020 3.411679 3.889698 3.403333 2.156955 11 O 4.828667 4.147395 2.878884 2.399797 3.485167 12 S 4.692229 3.692406 2.646665 3.014320 4.215302 13 O 4.403163 3.575122 3.015503 3.522806 4.405587 14 C 4.275108 3.773813 2.482597 1.496023 2.530836 15 H 4.841302 4.601783 3.434873 2.192077 2.689171 16 H 4.881960 4.216281 2.865229 2.181707 3.296033 17 C 3.786472 2.524488 1.483696 2.477991 3.768876 18 H 4.522966 3.311101 2.170474 2.835948 4.190527 19 H 4.054329 2.671704 2.170829 3.427317 4.597579 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413941 2.482669 0.000000 9 H 2.159071 4.307735 4.987612 0.000000 10 H 1.088453 2.483475 4.308638 2.486805 0.000000 11 O 4.564701 5.856769 4.840371 3.801971 5.467451 12 S 4.911135 5.584388 4.037739 4.862092 5.907913 13 O 4.767984 5.115046 3.804350 5.123383 5.665411 14 C 3.794618 5.361526 4.641536 2.761492 4.674893 15 H 4.064220 5.907256 5.553552 2.467177 4.755002 16 H 4.518243 5.962371 4.973076 3.526958 5.428033 17 C 4.274002 4.666353 2.758502 4.636241 5.359791 18 H 4.875514 5.440279 3.561936 4.936620 5.953868 19 H 4.841572 4.744880 2.446455 5.551364 5.909071 11 12 13 14 15 11 O 0.000000 12 S 1.683960 0.000000 13 O 2.687170 1.456514 0.000000 14 C 1.442479 2.739496 3.680756 0.000000 15 H 2.007896 3.585044 4.393146 1.107260 0.000000 16 H 2.064426 3.134380 4.330512 1.106582 1.804628 17 C 2.669057 1.855741 2.650698 2.787283 3.880155 18 H 2.887310 2.453148 3.576435 2.787194 3.875045 19 H 3.654847 2.459523 2.896403 3.885903 4.973573 16 17 18 19 16 H 0.000000 17 C 2.840324 0.000000 18 H 2.403661 1.101924 0.000000 19 H 3.904705 1.101987 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246999 0.8534734 0.7048827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3665004586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721667551337E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648547 0.000163959 0.001520554 2 6 -0.000540571 -0.000456568 -0.000465898 3 6 0.000128088 -0.000929090 -0.001541117 4 6 0.000598903 -0.001033016 -0.002101100 5 6 -0.000117212 -0.000616309 -0.000648646 6 6 -0.001530022 0.000224585 0.001621164 7 1 -0.000202989 0.000071917 0.000265840 8 1 -0.000044449 -0.000044532 -0.000057204 9 1 0.000010151 -0.000061087 -0.000084623 10 1 -0.000186942 0.000073284 0.000301900 11 8 0.002486708 0.000297743 0.000949253 12 16 0.002677151 0.000015300 0.004036146 13 8 -0.001203264 0.003951677 -0.000780368 14 6 0.000232372 -0.000455680 -0.002183382 15 1 0.000028922 -0.000139407 -0.000303889 16 1 -0.000152293 0.000094964 -0.000212977 17 6 -0.000331316 -0.000915683 -0.000270671 18 1 -0.000162721 -0.000148055 0.000035493 19 1 -0.000041969 -0.000094001 -0.000080475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036146 RMS 0.001151515 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005775064 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10382 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629769 -1.129342 -0.158452 2 6 0 -1.470025 -1.397093 0.571096 3 6 0 -0.514105 -0.387333 0.749750 4 6 0 -0.752611 0.900905 0.226362 5 6 0 -1.941279 1.174802 -0.458496 6 6 0 -2.869050 0.152687 -0.668479 7 1 0 -3.349851 -1.926593 -0.340079 8 1 0 -1.290642 -2.395456 0.965022 9 1 0 -2.126516 2.171114 -0.856850 10 1 0 -3.774012 0.348906 -1.240556 11 8 0 1.549771 1.315853 -0.327034 12 16 0 1.999324 -0.287099 -0.072476 13 8 0 1.670776 -1.233410 -1.130307 14 6 0 0.372233 1.886364 0.278404 15 1 0 0.196107 2.797851 -0.325455 16 1 0 0.641034 2.180218 1.311055 17 6 0 0.829317 -0.665889 1.315110 18 1 0 1.074055 -0.036396 2.185847 19 1 0 0.958439 -1.711549 1.638622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418976 1.401898 0.000000 4 C 2.791721 2.431938 1.410807 0.000000 5 C 2.423453 2.810121 2.436585 1.398922 0.000000 6 C 1.400351 2.428093 2.801565 2.416586 1.396270 7 H 1.089549 2.155077 3.405659 3.880884 3.408335 8 H 2.158355 1.088156 2.163773 3.420686 3.898265 9 H 3.410870 3.898989 3.424424 2.162035 1.088870 10 H 2.159968 3.411592 3.889777 3.403736 2.156996 11 O 4.845198 4.157629 2.884421 2.404036 3.496371 12 S 4.705875 3.699007 2.646398 3.012275 4.220725 13 O 4.410217 3.575779 3.004025 3.502664 4.392921 14 C 4.277539 3.776330 2.485449 1.496366 2.530154 15 H 4.841107 4.601886 3.435966 2.191569 2.687082 16 H 4.879630 4.219154 2.870840 2.180698 3.287935 17 C 3.788330 2.524913 1.483916 2.478449 3.769618 18 H 4.517585 3.306246 2.169742 2.838101 4.189485 19 H 4.055080 2.671316 2.170720 3.427402 4.597531 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413610 2.482633 0.000000 9 H 2.158909 4.307529 4.987130 0.000000 10 H 1.088453 2.483681 4.308507 2.486346 0.000000 11 O 4.582087 5.875366 4.848831 3.811465 5.487456 12 S 4.924398 5.601181 4.042950 4.866272 5.924553 13 O 4.769127 5.129490 3.809298 5.107347 5.671120 14 C 3.795806 5.364240 4.644413 2.759281 4.675721 15 H 4.063219 5.907149 5.553935 2.463688 4.753587 16 H 4.511112 5.959808 4.978745 3.515569 5.418215 17 C 4.275817 4.668455 2.758294 4.637127 5.362078 18 H 4.871448 5.433608 3.556314 4.937080 5.949156 19 H 4.842289 4.745826 2.445369 5.551522 5.910266 11 12 13 14 15 11 O 0.000000 12 S 1.684147 0.000000 13 O 2.675561 1.456865 0.000000 14 C 1.441747 2.737605 3.661102 0.000000 15 H 2.007169 3.582249 4.367322 1.107464 0.000000 16 H 2.063071 3.137955 4.321281 1.106784 1.804881 17 C 2.672638 1.854129 2.647678 2.792433 3.884573 18 H 2.893000 2.453365 3.575723 2.797838 3.887208 19 H 3.657682 2.457714 2.898794 3.890862 4.977292 16 17 18 19 16 H 0.000000 17 C 2.852331 0.000000 18 H 2.422013 1.101972 0.000000 19 H 3.918405 1.102151 1.766058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330905 0.8510519 0.7032050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3485632018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727303978629E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520947 0.000161527 0.001449312 2 6 -0.000554247 -0.000360935 -0.000326261 3 6 0.000047923 -0.000785475 -0.001345913 4 6 0.000472261 -0.000905156 -0.001908094 5 6 -0.000156273 -0.000579289 -0.000652388 6 6 -0.001402085 0.000198326 0.001467348 7 1 -0.000181726 0.000067670 0.000250079 8 1 -0.000045737 -0.000034224 -0.000039286 9 1 0.000006012 -0.000060782 -0.000089013 10 1 -0.000164985 0.000063825 0.000273846 11 8 0.002317779 0.000269897 0.001271290 12 16 0.002317484 -0.000129954 0.003299414 13 8 -0.000667901 0.003468922 -0.000860652 14 6 0.000164815 -0.000404056 -0.001962901 15 1 0.000034517 -0.000139312 -0.000280918 16 1 -0.000156130 0.000091531 -0.000205071 17 6 -0.000332157 -0.000739510 -0.000297171 18 1 -0.000138824 -0.000109770 0.000016432 19 1 -0.000039781 -0.000073235 -0.000060054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468922 RMS 0.001015882 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006836304 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36938 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638841 -1.128303 -0.149788 2 6 0 -1.473334 -1.399141 0.569616 3 6 0 -0.513927 -0.391692 0.741970 4 6 0 -0.749926 0.895653 0.215202 5 6 0 -1.942175 1.171620 -0.462470 6 6 0 -2.877398 0.153639 -0.659934 7 1 0 -3.363957 -1.922881 -0.322773 8 1 0 -1.293977 -2.397746 0.962934 9 1 0 -2.126081 2.167158 -0.863459 10 1 0 -3.787437 0.353187 -1.222726 11 8 0 1.560250 1.316934 -0.320691 12 16 0 2.004364 -0.287386 -0.065458 13 8 0 1.668645 -1.218692 -1.134668 14 6 0 0.372832 1.884005 0.266898 15 1 0 0.197721 2.789678 -0.346285 16 1 0 0.630020 2.187927 1.299826 17 6 0 0.827273 -0.670118 1.313118 18 1 0 1.065002 -0.042846 2.187512 19 1 0 0.955528 -1.716593 1.634737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419316 1.401828 0.000000 4 C 2.792421 2.432079 1.410828 0.000000 5 C 2.423378 2.809595 2.436085 1.398876 0.000000 6 C 1.400190 2.427821 2.801555 2.417143 1.396395 7 H 1.089527 2.155253 3.406007 3.881586 3.408360 8 H 2.158309 1.088155 2.163691 3.420756 3.897732 9 H 3.410617 3.898496 3.424055 2.161952 1.088903 10 H 2.159925 3.411483 3.889825 3.404170 2.157038 11 O 4.862176 4.168014 2.889786 2.408646 3.508304 12 S 4.719493 3.705901 2.646622 3.010725 4.226285 13 O 4.419570 3.578991 2.994883 3.484551 4.382176 14 C 4.279930 3.778758 2.488138 1.496696 2.529571 15 H 4.840999 4.601903 3.436838 2.191035 2.685287 16 H 4.876907 4.221891 2.876500 2.179595 3.279444 17 C 3.789984 2.525284 1.484099 2.478833 3.770219 18 H 4.512167 3.301556 2.168941 2.839851 4.188131 19 H 4.055873 2.671072 2.170644 3.427460 4.597470 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413281 2.482611 0.000000 9 H 2.158739 4.307330 4.986628 0.000000 10 H 1.088451 2.483895 4.308374 2.485893 0.000000 11 O 4.600115 5.894422 4.857278 3.821847 5.508196 12 S 4.937560 5.617822 4.048489 4.870541 5.940922 13 O 4.772334 5.146080 3.816704 5.092885 5.678678 14 C 3.796996 5.366906 4.647161 2.757254 4.676561 15 H 4.062442 5.907141 5.554151 2.460702 4.752486 16 H 4.503439 5.956796 4.984342 3.503759 5.407722 17 C 4.277393 4.670328 2.758084 4.637879 5.364066 18 H 4.867142 5.426946 3.551047 4.937160 5.944134 19 H 4.842995 4.746825 2.444496 5.551650 5.911412 11 12 13 14 15 11 O 0.000000 12 S 1.684109 0.000000 13 O 2.665278 1.457137 0.000000 14 C 1.441107 2.736292 3.642835 0.000000 15 H 2.006518 3.579266 4.341911 1.107657 0.000000 16 H 2.061560 3.143246 4.313995 1.107002 1.805178 17 C 2.674876 1.852700 2.645845 2.797254 3.888463 18 H 2.895747 2.453176 3.575455 2.807242 3.898140 19 H 3.659463 2.456289 2.902766 3.895487 4.980482 16 17 18 19 16 H 0.000000 17 C 2.864874 0.000000 18 H 2.439988 1.102066 0.000000 19 H 3.932353 1.102270 1.766062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413180 0.8483857 0.7013719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144126078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732357195353E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396084 0.000163719 0.001381217 2 6 -0.000560149 -0.000272706 -0.000193814 3 6 -0.000006186 -0.000664975 -0.001187238 4 6 0.000371841 -0.000791955 -0.001730428 5 6 -0.000183345 -0.000537311 -0.000641062 6 6 -0.001265257 0.000174410 0.001310195 7 1 -0.000162222 0.000064984 0.000235864 8 1 -0.000047422 -0.000024332 -0.000020610 9 1 0.000001912 -0.000058950 -0.000089173 10 1 -0.000143672 0.000055029 0.000244111 11 8 0.002117552 0.000260147 0.001507838 12 16 0.002004580 -0.000213404 0.002677451 13 8 -0.000242214 0.003016566 -0.000888918 14 6 0.000105428 -0.000346186 -0.001764953 15 1 0.000038632 -0.000138637 -0.000257968 16 1 -0.000157464 0.000087967 -0.000199904 17 6 -0.000320205 -0.000627826 -0.000334712 18 1 -0.000117718 -0.000086220 0.000002462 19 1 -0.000038006 -0.000060320 -0.000050359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016566 RMS 0.000900644 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008187050 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63497 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648083 -1.127125 -0.140630 2 6 0 -1.477042 -1.400858 0.568826 3 6 0 -0.514022 -0.395776 0.734339 4 6 0 -0.747573 0.890543 0.203977 5 6 0 -1.943292 1.168383 -0.466768 6 6 0 -2.885746 0.154539 -0.651513 7 1 0 -3.378179 -1.919004 -0.304677 8 1 0 -1.297849 -2.399521 0.962067 9 1 0 -2.125865 2.163003 -0.870718 10 1 0 -3.800610 0.357237 -1.205276 11 8 0 1.570878 1.318077 -0.312681 12 16 0 2.009218 -0.287859 -0.059131 13 8 0 1.668206 -1.204536 -1.139533 14 6 0 0.373077 1.881765 0.255404 15 1 0 0.199581 2.781079 -0.367845 16 1 0 0.617805 2.196405 1.288393 17 6 0 0.825123 -0.674210 1.310663 18 1 0 1.056467 -0.048700 2.188193 19 1 0 0.952444 -1.721319 1.630890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419640 1.401782 0.000000 4 C 2.793147 2.432233 1.410831 0.000000 5 C 2.423314 2.809064 2.435582 1.398870 0.000000 6 C 1.400053 2.427536 2.801518 2.417715 1.396506 7 H 1.089507 2.155413 3.406343 3.882315 3.408391 8 H 2.158255 1.088153 2.163618 3.420822 3.897192 9 H 3.410379 3.897995 3.423682 2.161900 1.088935 10 H 2.159888 3.411349 3.889832 3.404620 2.157077 11 O 4.879369 4.178454 2.894884 2.413491 3.520730 12 S 4.733018 3.713100 2.647259 3.009610 4.231920 13 O 4.431043 3.584636 2.987910 3.468481 4.373359 14 C 4.282249 3.781108 2.490685 1.497004 2.529033 15 H 4.840958 4.601849 3.437505 2.190481 2.683743 16 H 4.873805 4.224507 2.882257 2.178415 3.270571 17 C 3.791377 2.525531 1.484246 2.479230 3.770747 18 H 4.506674 3.296870 2.168085 2.841453 4.186725 19 H 4.056494 2.670782 2.170574 3.427530 4.597372 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412958 2.482601 0.000000 9 H 2.158564 4.307142 4.986115 0.000000 10 H 1.088446 2.484109 4.308236 2.485456 0.000000 11 O 4.618455 5.913707 4.865708 3.832912 5.529269 12 S 4.950486 5.634268 4.054461 4.874865 5.956836 13 O 4.777418 5.164634 3.826512 5.080114 5.687829 14 C 3.798122 5.369492 4.649814 2.755350 4.677331 15 H 4.061825 5.907210 5.554240 2.458170 4.751613 16 H 4.495255 5.953347 4.989865 3.491504 5.396602 17 C 4.278727 4.671893 2.757758 4.638592 5.365746 18 H 4.862744 5.420196 3.545779 4.937186 5.938991 19 H 4.843543 4.747609 2.443584 5.551756 5.912339 11 12 13 14 15 11 O 0.000000 12 S 1.683883 0.000000 13 O 2.656452 1.457346 0.000000 14 C 1.440553 2.735536 3.626081 0.000000 15 H 2.005959 3.576097 4.317116 1.107838 0.000000 16 H 2.059914 3.150145 4.308662 1.107229 1.805514 17 C 2.675931 1.851400 2.644900 2.801950 3.892006 18 H 2.896044 2.452630 3.575464 2.815918 3.908354 19 H 3.660309 2.455148 2.907684 3.899979 4.983305 16 17 18 19 16 H 0.000000 17 C 2.878177 0.000000 18 H 2.458162 1.102199 0.000000 19 H 3.946878 1.102358 1.766086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493071 0.8455306 0.6994073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2653906632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736907135952E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278318 0.000168844 0.001311948 2 6 -0.000560455 -0.000194993 -0.000075943 3 6 -0.000044159 -0.000566265 -0.001050392 4 6 0.000292947 -0.000694439 -0.001562633 5 6 -0.000197316 -0.000495321 -0.000620265 6 6 -0.001129267 0.000154121 0.001156631 7 1 -0.000144539 0.000063379 0.000222134 8 1 -0.000049046 -0.000015446 -0.000003483 9 1 -0.000001097 -0.000056393 -0.000087080 10 1 -0.000124027 0.000047405 0.000214367 11 8 0.001901330 0.000257247 0.001660741 12 16 0.001741112 -0.000244146 0.002159797 13 8 0.000084204 0.002608234 -0.000879182 14 6 0.000058444 -0.000292044 -0.001588000 15 1 0.000041718 -0.000137802 -0.000235073 16 1 -0.000155636 0.000083476 -0.000196566 17 6 -0.000300544 -0.000560018 -0.000372177 18 1 -0.000099293 -0.000072980 -0.000007137 19 1 -0.000036059 -0.000052859 -0.000047687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608234 RMS 0.000802769 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009798493 at pt 72 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.90057 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657441 -1.125777 -0.131027 2 6 0 -1.481149 -1.402225 0.568768 3 6 0 -0.514348 -0.399613 0.726876 4 6 0 -0.745518 0.885570 0.192780 5 6 0 -1.944573 1.165114 -0.471340 6 6 0 -2.893988 0.155399 -0.643331 7 1 0 -3.392471 -1.914912 -0.285870 8 1 0 -1.302310 -2.400750 0.962520 9 1 0 -2.125811 2.158699 -0.878510 10 1 0 -3.813355 0.361055 -1.188468 11 8 0 1.581462 1.319300 -0.303205 12 16 0 2.013900 -0.288426 -0.053471 13 8 0 1.669328 -1.191020 -1.144760 14 6 0 0.372981 1.879657 0.243956 15 1 0 0.201645 2.772093 -0.389989 16 1 0 0.604568 2.205592 1.276722 17 6 0 0.822920 -0.678336 1.307701 18 1 0 1.048492 -0.054432 2.188073 19 1 0 0.949220 -1.726023 1.626678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396353 0.000000 3 C 2.419950 1.401760 0.000000 4 C 2.793889 2.432391 1.410814 0.000000 5 C 2.423257 2.808526 2.435085 1.398904 0.000000 6 C 1.399937 2.427240 2.801463 2.418296 1.396601 7 H 1.089486 2.155553 3.406667 3.883061 3.408426 8 H 2.158190 1.088153 2.163553 3.420880 3.896645 9 H 3.410153 3.897484 3.423308 2.161880 1.088965 10 H 2.159858 3.411191 3.889808 3.405082 2.157111 11 O 4.896565 4.188869 2.899681 2.418462 3.533407 12 S 4.746430 3.720631 2.648272 3.008869 4.237558 13 O 4.444417 3.592533 2.982916 3.454377 4.366365 14 C 4.284472 3.783391 2.493118 1.497287 2.528493 15 H 4.840953 4.601733 3.437987 2.189910 2.682397 16 H 4.870367 4.227027 2.888148 2.177182 3.261355 17 C 3.792500 2.525623 1.484362 2.479688 3.771248 18 H 4.501104 3.292077 2.167190 2.843109 4.185475 19 H 4.056824 2.670339 2.170492 3.427626 4.597215 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412638 2.482597 0.000000 9 H 2.158382 4.306966 4.985591 0.000000 10 H 1.088441 2.484321 4.308093 2.485036 0.000000 11 O 4.636810 5.932996 4.874113 3.844403 5.550313 12 S 4.963092 5.650515 4.060961 4.879172 5.972181 13 O 4.784154 5.184932 3.838581 5.068983 5.698304 14 C 3.799136 5.371974 4.652399 2.753499 4.677970 15 H 4.061307 5.907329 5.554230 2.456004 4.750884 16 H 4.486623 5.949502 4.995328 3.478820 5.384935 17 C 4.279842 4.673126 2.757256 4.639321 5.367144 18 H 4.858397 5.413310 3.540262 4.937415 5.933903 19 H 4.843856 4.748031 2.442488 5.551832 5.912957 11 12 13 14 15 11 O 0.000000 12 S 1.683494 0.000000 13 O 2.649084 1.457504 0.000000 14 C 1.440073 2.735263 3.610832 0.000000 15 H 2.005501 3.572715 4.293022 1.108010 0.000000 16 H 2.058155 3.158442 4.305144 1.107462 1.805878 17 C 2.675996 1.850204 2.644583 2.806658 3.895330 18 H 2.894419 2.451793 3.575618 2.824288 3.918265 19 H 3.660352 2.454208 2.913015 3.904472 4.985867 16 17 18 19 16 H 0.000000 17 C 2.892348 0.000000 18 H 2.476961 1.102358 0.000000 19 H 3.962178 1.102427 1.766136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570174 0.8425335 0.6973375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2032025618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741019243457E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168790 0.000175577 0.001239812 2 6 -0.000555745 -0.000129352 0.000023648 3 6 -0.000071238 -0.000487239 -0.000928426 4 6 0.000231923 -0.000612343 -0.001403440 5 6 -0.000199320 -0.000455450 -0.000593400 6 6 -0.000999383 0.000138076 0.001011727 7 1 -0.000128585 0.000062505 0.000208393 8 1 -0.000050321 -0.000007812 0.000011000 9 1 -0.000002712 -0.000053568 -0.000083765 10 1 -0.000106453 0.000041117 0.000185915 11 8 0.001679811 0.000254658 0.001736884 12 16 0.001521629 -0.000237250 0.001737272 13 8 0.000325095 0.002251336 -0.000844455 14 6 0.000024599 -0.000246072 -0.001429863 15 1 0.000043953 -0.000136752 -0.000212384 16 1 -0.000150683 0.000077813 -0.000194061 17 6 -0.000276607 -0.000519995 -0.000402696 18 1 -0.000083458 -0.000066371 -0.000013238 19 1 -0.000033716 -0.000048877 -0.000048925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251336 RMS 0.000719071 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011631743 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16620 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666879 -1.124234 -0.121037 2 6 0 -1.485644 -1.403248 0.569444 3 6 0 -0.514874 -0.403251 0.719614 4 6 0 -0.743722 0.880713 0.181700 5 6 0 -1.945951 1.161824 -0.476141 6 6 0 -2.902047 0.156239 -0.635469 7 1 0 -3.406798 -1.910561 -0.266458 8 1 0 -1.307383 -2.401444 0.964297 9 1 0 -2.125828 2.154274 -0.886750 10 1 0 -3.825556 0.364668 -1.172479 11 8 0 1.591833 1.320598 -0.292511 12 16 0 2.018431 -0.289006 -0.048426 13 8 0 1.671854 -1.178145 -1.150233 14 6 0 0.372582 1.877665 0.232578 15 1 0 0.203879 2.762744 -0.412569 16 1 0 0.590528 2.215387 1.264775 17 6 0 0.820705 -0.682626 1.304233 18 1 0 1.041080 -0.060407 2.187331 19 1 0 0.945902 -1.730930 1.621818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794636 2.432544 1.410775 0.000000 5 C 2.423200 2.807975 2.434599 1.398976 0.000000 6 C 1.399841 2.426935 2.801406 2.418883 1.396677 7 H 1.089466 2.155674 3.406985 3.883815 3.408458 8 H 2.158111 1.088155 2.163496 3.420924 3.896089 9 H 3.409936 3.896960 3.422939 2.161888 1.088996 10 H 2.159836 3.411013 3.889773 3.405554 2.157141 11 O 4.913576 4.199186 2.904180 2.423467 3.546102 12 S 4.759728 3.728518 2.649636 3.008437 4.243133 13 O 4.459457 3.602465 2.979692 3.442085 4.361005 14 C 4.286580 3.785614 2.495467 1.497544 2.527906 15 H 4.840955 4.601557 3.438309 2.189326 2.681186 16 H 4.866646 4.229479 2.894197 2.175921 3.251847 17 C 3.793369 2.525560 1.484452 2.480230 3.771752 18 H 4.495470 3.287114 2.166271 2.844958 4.184530 19 H 4.056823 2.669698 2.170385 3.427747 4.596986 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412322 2.482592 0.000000 9 H 2.158194 4.306800 4.985056 0.000000 10 H 1.088435 2.484532 4.307944 2.484633 0.000000 11 O 4.654923 5.952089 4.882480 3.856052 5.571018 12 S 4.975337 5.666576 4.068051 4.883369 5.986900 13 O 4.792300 5.206745 3.852733 5.059331 5.709841 14 C 3.800001 5.374328 4.654940 2.751629 4.678430 15 H 4.060829 5.907463 5.554144 2.454103 4.750219 16 H 4.477622 5.945311 5.000747 3.465745 5.372817 17 C 4.280773 4.674042 2.756564 4.640093 5.368301 18 H 4.854213 5.406271 3.534338 4.938025 5.929010 19 H 4.843910 4.748036 2.441151 5.551869 5.913243 11 12 13 14 15 11 O 0.000000 12 S 1.682971 0.000000 13 O 2.643067 1.457622 0.000000 14 C 1.439657 2.735369 3.596977 0.000000 15 H 2.005147 3.569087 4.269626 1.108170 0.000000 16 H 2.056307 3.167868 4.303207 1.107695 1.806262 17 C 2.675282 1.849100 2.644692 2.811467 3.898520 18 H 2.891387 2.450732 3.575829 2.832679 3.928176 19 H 3.659741 2.453402 2.918363 3.909046 4.988230 16 17 18 19 16 H 0.000000 17 C 2.907407 0.000000 18 H 2.496666 1.102536 0.000000 19 H 3.978340 1.102487 1.766214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644383 0.8394342 0.6951901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1298300062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744745487385E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067067 0.000182790 0.001164539 2 6 -0.000545716 -0.000075825 0.000103814 3 6 -0.000090401 -0.000424965 -0.000818160 4 6 0.000185331 -0.000543853 -0.001253313 5 6 -0.000191833 -0.000418338 -0.000562411 6 6 -0.000878356 0.000125926 0.000878685 7 1 -0.000114160 0.000062053 0.000194489 8 1 -0.000051032 -0.000001455 0.000022448 9 1 -0.000003091 -0.000050696 -0.000079733 10 1 -0.000090975 0.000036075 0.000159641 11 8 0.001461247 0.000248903 0.001747130 12 16 0.001337882 -0.000207956 0.001399051 13 8 0.000495167 0.001947344 -0.000794956 14 6 0.000002630 -0.000209336 -0.001288200 15 1 0.000045436 -0.000135287 -0.000190151 16 1 -0.000143048 0.000071065 -0.000191561 17 6 -0.000250936 -0.000495953 -0.000422778 18 1 -0.000070059 -0.000063666 -0.000016731 19 1 -0.000031019 -0.000046824 -0.000051803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947344 RMS 0.000646519 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013639598 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43186 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676366 -1.122476 -0.110724 2 6 0 -1.490511 -1.403945 0.570826 3 6 0 -0.515574 -0.406738 0.712581 4 6 0 -0.742144 0.875941 0.170808 5 6 0 -1.947361 1.158519 -0.481134 6 6 0 -2.909872 0.157083 -0.627971 7 1 0 -3.421134 -1.905908 -0.246550 8 1 0 -1.313070 -2.401633 0.967338 9 1 0 -2.125821 2.149748 -0.895373 10 1 0 -3.837146 0.368121 -1.157409 11 8 0 1.601854 1.321950 -0.280865 12 16 0 2.022835 -0.289540 -0.043916 13 8 0 1.675617 -1.165851 -1.155868 14 6 0 0.371930 1.875755 0.221279 15 1 0 0.206261 2.753044 -0.435451 16 1 0 0.575909 2.225666 1.252518 17 6 0 0.818506 -0.687171 1.300287 18 1 0 1.034209 -0.066885 2.186133 19 1 0 0.942541 -1.736195 1.616141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420565 1.401791 0.000000 4 C 2.795379 2.432683 1.410715 0.000000 5 C 2.423136 2.807410 2.434132 1.399081 0.000000 6 C 1.399764 2.426625 2.801363 2.419473 1.396733 7 H 1.089446 2.155777 3.407304 3.884567 3.408481 8 H 2.158017 1.088158 2.163448 3.420951 3.895520 9 H 3.409724 3.896420 3.422577 2.161918 1.089026 10 H 2.159823 3.410822 3.889744 3.406036 2.157165 11 O 4.930247 4.209347 2.908402 2.428427 3.558616 12 S 4.772918 3.736765 2.651329 3.008249 4.248587 13 O 4.475932 3.614212 2.978032 3.431406 4.357056 14 C 4.288557 3.787783 2.497762 1.497777 2.527237 15 H 4.840934 4.601325 3.438495 2.188730 2.680054 16 H 4.862693 4.231888 2.900418 2.174654 3.242105 17 C 3.794018 2.525359 1.484524 2.480861 3.772274 18 H 4.489788 3.281944 2.165337 2.847084 4.183980 19 H 4.056501 2.668860 2.170247 3.427886 4.596679 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412010 2.482580 0.000000 9 H 2.157998 4.306640 4.984509 0.000000 10 H 1.088429 2.484741 4.307789 2.484248 0.000000 11 O 4.672587 5.970816 4.890794 3.867613 5.591139 12 S 4.987203 5.682474 4.075762 4.887377 6.000980 13 O 4.801619 5.229857 3.868773 5.050939 5.722204 14 C 3.800696 5.376539 4.657454 2.749681 4.678682 15 H 4.060341 5.907581 5.553997 2.452367 4.749550 16 H 4.468327 5.940830 5.006143 3.452325 5.360343 17 C 4.281559 4.674674 2.755694 4.640915 5.369265 18 H 4.850270 5.399077 3.527921 4.939123 5.924407 19 H 4.843720 4.747639 2.439576 5.551855 5.913216 11 12 13 14 15 11 O 0.000000 12 S 1.682341 0.000000 13 O 2.638224 1.457710 0.000000 14 C 1.439292 2.735748 3.584341 0.000000 15 H 2.004895 3.565187 4.246852 1.108322 0.000000 16 H 2.054392 3.178144 4.302566 1.107925 1.806656 17 C 2.673994 1.848081 2.645084 2.816430 3.901629 18 H 2.887415 2.449506 3.576046 2.841323 3.938299 19 H 3.658630 2.452679 2.923478 3.913747 4.990431 16 17 18 19 16 H 0.000000 17 C 2.923313 0.000000 18 H 2.517433 1.102727 0.000000 19 H 3.995370 1.102542 1.766321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715805 0.8362654 0.6929916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473508390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748126301724E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972007 0.000189279 0.001086639 2 6 -0.000530151 -0.000033460 0.000164981 3 6 -0.000103456 -0.000375825 -0.000718114 4 6 0.000149988 -0.000486456 -0.001112999 5 6 -0.000178076 -0.000383944 -0.000528443 6 6 -0.000767406 0.000116916 0.000759088 7 1 -0.000101007 0.000061750 0.000180431 8 1 -0.000051025 0.000003707 0.000030889 9 1 -0.000002605 -0.000047874 -0.000075214 10 1 -0.000077448 0.000032059 0.000136030 11 8 0.001252087 0.000238781 0.001704670 12 16 0.001181787 -0.000168774 0.001132645 13 8 0.000608317 0.001692843 -0.000737798 14 6 -0.000009585 -0.000181023 -0.001160818 15 1 0.000046268 -0.000133242 -0.000168651 16 1 -0.000133379 0.000063502 -0.000188539 17 6 -0.000225308 -0.000479686 -0.000431493 18 1 -0.000058859 -0.000062985 -0.000018419 19 1 -0.000028135 -0.000045568 -0.000054881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704670 RMS 0.000582533 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015786014 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69754 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685879 -1.120488 -0.100146 2 6 0 -1.495723 -1.404343 0.572866 3 6 0 -0.516428 -0.410125 0.705799 4 6 0 -0.740744 0.871224 0.160155 5 6 0 -1.948751 1.155201 -0.486280 6 6 0 -2.917435 0.157952 -0.620853 7 1 0 -3.435458 -1.900924 -0.226254 8 1 0 -1.319346 -2.401364 0.971542 9 1 0 -2.125711 2.145134 -0.904325 10 1 0 -3.848103 0.371462 -1.143288 11 8 0 1.611425 1.323329 -0.268520 12 16 0 2.027133 -0.289988 -0.039853 13 8 0 1.680456 -1.154044 -1.161609 14 6 0 0.371076 1.873888 0.210055 15 1 0 0.208776 2.742999 -0.458526 16 1 0 0.560918 2.236313 1.239913 17 6 0 0.816342 -0.692029 1.295913 18 1 0 1.027834 -0.074037 2.184619 19 1 0 0.939174 -1.741912 1.609565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420884 1.401842 0.000000 4 C 2.796108 2.432803 1.410638 0.000000 5 C 2.423060 2.806830 2.433690 1.399215 0.000000 6 C 1.399702 2.426314 2.801348 2.420065 1.396769 7 H 1.089427 2.155865 3.407629 3.885305 3.408492 8 H 2.157909 1.088164 2.163407 3.420958 3.894939 9 H 3.409513 3.895866 3.422227 2.161967 1.089056 10 H 2.159821 3.410625 3.889737 3.406524 2.157184 11 O 4.946455 4.219300 2.912374 2.433282 3.570790 12 S 4.786005 3.745360 2.653325 3.008248 4.253883 13 O 4.493630 3.627556 2.977739 3.422130 4.354288 14 C 4.290395 3.789904 2.500028 1.497989 2.526459 15 H 4.840867 4.601036 3.438570 2.188126 2.678954 16 H 4.858555 4.234277 2.906817 2.173400 3.232179 17 C 3.794484 2.525041 1.484581 2.481576 3.772825 18 H 4.484069 3.276554 2.164396 2.849533 4.183872 19 H 4.055895 2.667849 2.170076 3.428030 4.596297 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411702 2.482555 0.000000 9 H 2.157794 4.306484 4.983949 0.000000 10 H 1.088424 2.484948 4.307630 2.483878 0.000000 11 O 4.689650 5.989042 4.899031 3.878891 5.610500 12 S 4.998696 5.698224 4.084084 4.891139 6.014439 13 O 4.811897 5.254074 3.886509 5.043577 5.735195 14 C 3.801204 5.378594 4.659954 2.747610 4.678706 15 H 4.059804 5.907657 5.553802 2.450716 4.748826 16 H 4.458809 5.936109 5.011533 3.438611 5.347596 17 C 4.282237 4.675063 2.754670 4.641790 5.370080 18 H 4.846611 5.391734 3.520974 4.940763 5.920152 19 H 4.843314 4.746885 2.437799 5.551783 5.912916 11 12 13 14 15 11 O 0.000000 12 S 1.681635 0.000000 13 O 2.634341 1.457777 0.000000 14 C 1.438963 2.736300 3.572717 0.000000 15 H 2.004741 3.561000 4.224584 1.108465 0.000000 16 H 2.052432 3.189010 4.302929 1.108152 1.807050 17 C 2.672316 1.847138 2.645669 2.821573 3.904690 18 H 2.882898 2.448164 3.576251 2.850376 3.948767 19 H 3.657162 2.452003 2.928224 3.918594 4.992485 16 17 18 19 16 H 0.000000 17 C 2.939993 0.000000 18 H 2.539329 1.102924 0.000000 19 H 4.013228 1.102597 1.766453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784687 0.8330538 0.6907650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9577537246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751193124672E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000882504 0.000194070 0.001006820 2 6 -0.000508965 -0.000000765 0.000208598 3 6 -0.000111689 -0.000336392 -0.000627513 4 6 0.000123016 -0.000437417 -0.000983119 5 6 -0.000161048 -0.000351890 -0.000492128 6 6 -0.000666952 0.000109984 0.000653340 7 1 -0.000088877 0.000061358 0.000166292 8 1 -0.000050211 0.000007805 0.000036568 9 1 -0.000001663 -0.000045125 -0.000070314 10 1 -0.000065676 0.000028811 0.000115260 11 8 0.001057103 0.000224600 0.001623311 12 16 0.001046635 -0.000128497 0.000924886 13 8 0.000676623 0.001481266 -0.000677351 14 6 -0.000014364 -0.000159442 -0.001045837 15 1 0.000046564 -0.000130575 -0.000148120 16 1 -0.000122368 0.000055454 -0.000184785 17 6 -0.000200817 -0.000465784 -0.000429595 18 1 -0.000049567 -0.000063107 -0.000018961 19 1 -0.000025241 -0.000044355 -0.000057353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623311 RMS 0.000525123 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018060458 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.96323 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695394 -1.118266 -0.089357 2 6 0 -1.501244 -1.404472 0.575503 3 6 0 -0.517417 -0.413449 0.699277 4 6 0 -0.739489 0.866536 0.149773 5 6 0 -1.950085 1.151874 -0.491544 6 6 0 -2.924726 0.158867 -0.614110 7 1 0 -3.449745 -1.895594 -0.205665 8 1 0 -1.326168 -2.400683 0.976787 9 1 0 -2.125443 2.140444 -0.913551 10 1 0 -3.858437 0.374735 -1.130096 11 8 0 1.620481 1.324705 -0.255696 12 16 0 2.031340 -0.290333 -0.036147 13 8 0 1.686226 -1.142614 -1.167418 14 6 0 0.370070 1.872028 0.198891 15 1 0 0.211418 2.732606 -0.481720 16 1 0 0.545726 2.247226 1.226929 17 6 0 0.814221 -0.697229 1.291163 18 1 0 1.021903 -0.081959 2.182901 19 1 0 0.935828 -1.748132 1.602074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421218 1.401913 0.000000 4 C 2.796817 2.432898 1.410543 0.000000 5 C 2.422968 2.806235 2.433275 1.399374 0.000000 6 C 1.399652 2.426007 2.801369 2.420655 1.396786 7 H 1.089409 2.155941 3.407964 3.886024 3.408485 8 H 2.157786 1.088171 2.163374 3.420944 3.894346 9 H 3.409300 3.895297 3.421890 2.162029 1.089087 10 H 2.159828 3.410426 3.889763 3.407017 2.157198 11 O 4.962112 4.229003 2.916121 2.437988 3.582518 12 S 4.798992 3.754274 2.655592 3.008390 4.259001 13 O 4.512361 3.642295 2.978637 3.414055 4.352498 14 C 4.292088 3.791979 2.502284 1.498182 2.525557 15 H 4.840736 4.600690 3.438549 2.187516 2.677854 16 H 4.854277 4.236666 2.913397 2.172176 3.222113 17 C 3.794800 2.524627 1.484628 2.482367 3.773408 18 H 4.478325 3.270939 2.163454 2.852325 4.184222 19 H 4.055052 2.666696 2.169871 3.428170 4.595842 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411398 2.482517 0.000000 9 H 2.157583 4.306330 4.983378 0.000000 10 H 1.088419 2.485155 4.307469 2.483523 0.000000 11 O 4.706012 6.006665 4.907165 3.889749 5.628992 12 S 5.009832 5.713834 4.092978 4.894626 6.027314 13 O 4.822953 5.279218 3.905748 5.037037 5.748654 14 C 3.801523 5.380486 4.662446 2.745389 4.678500 15 H 4.059195 5.907669 5.553564 2.449092 4.748017 16 H 4.449124 5.931195 5.016932 3.424646 5.334645 17 C 4.282837 4.675252 2.753516 4.642712 5.370785 18 H 4.843259 5.384251 3.513492 4.942963 5.916269 19 H 4.842726 4.745831 2.435863 5.551646 5.912384 11 12 13 14 15 11 O 0.000000 12 S 1.680879 0.000000 13 O 2.631202 1.457828 0.000000 14 C 1.438658 2.736944 3.561900 0.000000 15 H 2.004677 3.556517 4.202686 1.108601 0.000000 16 H 2.050444 3.200252 4.304027 1.108373 1.807439 17 C 2.670402 1.846265 2.646390 2.826908 3.907718 18 H 2.878152 2.446744 3.576444 2.859939 3.959656 19 H 3.655460 2.451345 2.932548 3.923591 4.994395 16 17 18 19 16 H 0.000000 17 C 2.957369 0.000000 18 H 2.562368 1.103126 0.000000 19 H 4.031848 1.102656 1.766608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851336 0.8298206 0.6885293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8628138458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753970926226E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000797528 0.000196263 0.000925976 2 6 -0.000482612 0.000023789 0.000236530 3 6 -0.000115953 -0.000303534 -0.000545898 4 6 0.000102198 -0.000394442 -0.000863851 5 6 -0.000143397 -0.000321796 -0.000453966 6 6 -0.000576827 0.000104382 0.000561002 7 1 -0.000077579 0.000060685 0.000152165 8 1 -0.000048574 0.000010975 0.000039833 9 1 -0.000000619 -0.000042434 -0.000065079 10 1 -0.000055461 0.000026101 0.000097293 11 8 0.000879392 0.000207484 0.001516062 12 16 0.000927357 -0.000092408 0.000763139 13 8 0.000709994 0.001304677 -0.000615982 14 6 -0.000013829 -0.000142688 -0.000941744 15 1 0.000046456 -0.000127376 -0.000128716 16 1 -0.000110653 0.000047240 -0.000180345 17 6 -0.000178023 -0.000450912 -0.000418717 18 1 -0.000041874 -0.000063272 -0.000018857 19 1 -0.000022469 -0.000042736 -0.000058844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516062 RMS 0.000472861 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020492032 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22894 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704888 -1.115812 -0.078409 2 6 0 -1.507033 -1.404360 0.578669 3 6 0 -0.518524 -0.416740 0.693016 4 6 0 -0.738354 0.861858 0.139677 5 6 0 -1.951343 1.148540 -0.496889 6 6 0 -2.931748 0.159839 -0.607718 7 1 0 -3.463967 -1.889915 -0.184878 8 1 0 -1.333472 -2.399637 0.982941 9 1 0 -2.124996 2.135689 -0.922989 10 1 0 -3.868179 0.377975 -1.117776 11 8 0 1.628988 1.326051 -0.242570 12 16 0 2.035471 -0.290569 -0.032718 13 8 0 1.692797 -1.131458 -1.173270 14 6 0 0.368955 1.870143 0.187761 15 1 0 0.214187 2.721859 -0.504999 16 1 0 0.530468 2.258334 1.213525 17 6 0 0.812147 -0.702782 1.286089 18 1 0 1.016365 -0.090696 2.181065 19 1 0 0.932517 -1.754868 1.593689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797499 2.432966 1.410434 0.000000 5 C 2.422860 2.805625 2.432889 1.399552 0.000000 6 C 1.399614 2.425704 2.801429 2.421241 1.396785 7 H 1.089391 2.156005 3.408311 3.886716 3.408460 8 H 2.157649 1.088180 2.163348 3.420908 3.893741 9 H 3.409084 3.894714 3.421567 2.162101 1.089119 10 H 2.159845 3.410228 3.889825 3.407512 2.157205 11 O 4.977161 4.238420 2.919666 2.442518 3.593739 12 S 4.811872 3.763463 2.658100 3.008640 4.263938 13 O 4.531954 3.658234 2.980568 3.406998 4.351510 14 C 4.293634 3.794010 2.504544 1.498361 2.524527 15 H 4.840527 4.600284 3.438446 2.186903 2.676736 16 H 4.849895 4.239077 2.920160 2.170991 3.211937 17 C 3.794995 2.524133 1.484668 2.483226 3.774027 18 H 4.472562 3.265106 2.162516 2.855461 4.185024 19 H 4.054013 2.665432 2.169635 3.428297 4.595318 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411099 2.482463 0.000000 9 H 2.157366 4.306175 4.982796 0.000000 10 H 1.088415 2.485360 4.307305 2.483181 0.000000 11 O 4.721620 6.023617 4.915160 3.900113 5.646564 12 S 5.020633 5.729300 4.102378 4.897836 6.039651 13 O 4.834637 5.305130 3.926300 5.031147 5.762459 14 C 3.801654 5.382211 4.664933 2.743005 4.678066 15 H 4.058498 5.907602 5.553281 2.447466 4.747105 16 H 4.439318 5.926130 5.022364 3.410458 5.321542 17 C 4.283383 4.675273 2.752253 4.643679 5.371411 18 H 4.840214 5.376639 3.505488 4.945714 5.912763 19 H 4.841987 4.744535 2.433814 5.551441 5.911662 11 12 13 14 15 11 O 0.000000 12 S 1.680097 0.000000 13 O 2.628616 1.457867 0.000000 14 C 1.438369 2.737620 3.551700 0.000000 15 H 2.004697 3.551738 4.181020 1.108733 0.000000 16 H 2.048441 3.211707 4.305634 1.108589 1.807820 17 C 2.668369 1.845452 2.647217 2.832435 3.910718 18 H 2.873410 2.445273 3.576634 2.870068 3.971006 19 H 3.653626 2.450689 2.936448 3.928733 4.996156 16 17 18 19 16 H 0.000000 17 C 2.975368 0.000000 18 H 2.586536 1.103329 0.000000 19 H 4.051168 1.102720 1.766780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916066 0.8265829 0.6862988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7640426706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756480282488E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716597 0.000195528 0.000844805 2 6 -0.000451443 0.000041709 0.000250933 3 6 -0.000117004 -0.000275178 -0.000472836 4 6 0.000085643 -0.000355529 -0.000755245 5 6 -0.000126661 -0.000293199 -0.000414294 6 6 -0.000496666 0.000099201 0.000481231 7 1 -0.000066985 0.000059588 0.000138155 8 1 -0.000046158 0.000013341 0.000041057 9 1 0.000000277 -0.000039766 -0.000059556 10 1 -0.000046621 0.000023752 0.000081962 11 8 0.000720458 0.000188857 0.001394172 12 16 0.000820354 -0.000062997 0.000636283 13 8 0.000716251 0.001155180 -0.000554872 14 6 -0.000009675 -0.000129009 -0.000847376 15 1 0.000046081 -0.000123831 -0.000110507 16 1 -0.000098765 0.000039112 -0.000175446 17 6 -0.000157098 -0.000433229 -0.000400769 18 1 -0.000035494 -0.000063037 -0.000018458 19 1 -0.000019897 -0.000040492 -0.000059241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394172 RMS 0.000424775 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023148110 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49467 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714337 -1.113137 -0.067349 2 6 0 -1.513042 -1.404033 0.582290 3 6 0 -0.519731 -0.420015 0.687008 4 6 0 -0.737318 0.857183 0.129871 5 6 0 -1.952522 1.145207 -0.502274 6 6 0 -2.938514 0.160877 -0.601641 7 1 0 -3.478089 -1.883902 -0.163978 8 1 0 -1.341184 -2.398270 0.989862 9 1 0 -2.124374 2.130884 -0.932573 10 1 0 -3.877378 0.381209 -1.106246 11 8 0 1.636939 1.327344 -0.229270 12 16 0 2.039532 -0.290705 -0.029498 13 8 0 1.700053 -1.120490 -1.179141 14 6 0 0.367768 1.868213 0.176631 15 1 0 0.217093 2.710739 -0.528364 16 1 0 0.515240 2.269600 1.199656 17 6 0 0.810118 -0.708680 1.280741 18 1 0 1.011168 -0.100249 2.179170 19 1 0 0.929247 -1.762107 1.584459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421934 1.402114 0.000000 4 C 2.798153 2.433008 1.410312 0.000000 5 C 2.422734 2.805003 2.432530 1.399746 0.000000 6 C 1.399584 2.425408 2.801529 2.421821 1.396767 7 H 1.089373 2.156061 3.408669 3.887380 3.408416 8 H 2.157500 1.088190 2.163331 3.420850 3.893126 9 H 3.408862 3.894120 3.421258 2.162181 1.089151 10 H 2.159871 3.410033 3.889925 3.408008 2.157208 11 O 4.991570 4.247521 2.923022 2.446861 3.604433 12 S 4.824634 3.772873 2.660814 3.008976 4.268707 13 O 4.552250 3.675190 2.983391 3.400806 4.351188 14 C 4.295037 3.795998 2.506816 1.498527 2.523370 15 H 4.840232 4.599812 3.438264 2.186285 2.675594 16 H 4.845449 4.241539 2.927116 2.169853 3.201668 17 C 3.795091 2.523574 1.484704 2.484146 3.774681 18 H 4.466785 3.259067 2.161585 2.858933 4.186258 19 H 4.052818 2.664083 2.169370 3.428402 4.594728 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410803 2.482395 0.000000 9 H 2.157143 4.306017 4.982206 0.000000 10 H 1.088411 2.485564 4.307140 2.482850 0.000000 11 O 4.736463 6.039857 4.922977 3.909960 5.663211 12 S 5.031125 5.744607 4.112198 4.900791 6.051503 13 O 4.846826 5.331652 3.947964 5.025781 5.776518 14 C 3.801606 5.383772 4.667413 2.740456 4.677416 15 H 4.057712 5.907442 5.552946 2.445831 4.746088 16 H 4.429425 5.920959 5.027857 3.396057 5.308324 17 C 4.283893 4.675156 2.750896 4.644688 5.371982 18 H 4.837467 5.368910 3.496987 4.948992 5.909623 19 H 4.841124 4.743045 2.431689 5.551165 5.910782 11 12 13 14 15 11 O 0.000000 12 S 1.679307 0.000000 13 O 2.626429 1.457899 0.000000 14 C 1.438086 2.738287 3.541956 0.000000 15 H 2.004794 3.546662 4.159447 1.108860 0.000000 16 H 2.046433 3.223267 4.307572 1.108801 1.808189 17 C 2.666300 1.844692 2.648130 2.838152 3.913689 18 H 2.868832 2.443772 3.576829 2.880793 3.982831 19 H 3.651732 2.450023 2.939949 3.934014 4.997753 16 17 18 19 16 H 0.000000 17 C 2.993941 0.000000 18 H 2.611815 1.103533 0.000000 19 H 4.071135 1.102790 1.766965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979173 0.8233550 0.6840836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6626958445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758738864084E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639255 0.000191533 0.000764205 2 6 -0.000416402 0.000054151 0.000253829 3 6 -0.000115292 -0.000249566 -0.000407907 4 6 0.000072228 -0.000319457 -0.000656902 5 6 -0.000112018 -0.000265844 -0.000373612 6 6 -0.000425750 0.000094179 0.000412845 7 1 -0.000057029 0.000057985 0.000124370 8 1 -0.000043052 0.000014998 0.000040603 9 1 0.000000873 -0.000037083 -0.000053802 10 1 -0.000038993 0.000021642 0.000069029 11 8 0.000580457 0.000170041 0.001266616 12 16 0.000723165 -0.000040857 0.000535204 13 8 0.000701479 0.001025919 -0.000494611 14 6 -0.000003162 -0.000116997 -0.000761833 15 1 0.000045579 -0.000120197 -0.000093467 16 1 -0.000087095 0.000031233 -0.000170426 17 6 -0.000137999 -0.000411941 -0.000377578 18 1 -0.000030177 -0.000062174 -0.000017990 19 1 -0.000017555 -0.000037563 -0.000058574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266616 RMS 0.000380213 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026150213 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76040 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723712 -1.110257 -0.056223 2 6 0 -1.519220 -1.403517 0.586288 3 6 0 -0.521022 -0.423282 0.681237 4 6 0 -0.736367 0.852506 0.120350 5 6 0 -1.953634 1.141882 -0.507657 6 6 0 -2.945045 0.161987 -0.595835 7 1 0 -3.492068 -1.877579 -0.143054 8 1 0 -1.349216 -2.396624 0.997408 9 1 0 -2.123606 2.126047 -0.942224 10 1 0 -3.886091 0.384457 -1.095405 11 8 0 1.644345 1.328567 -0.215880 12 16 0 2.043530 -0.290752 -0.026432 13 8 0 1.707886 -1.109645 -1.185010 14 6 0 0.366536 1.866224 0.165457 15 1 0 0.220152 2.699216 -0.551860 16 1 0 0.500102 2.281026 1.185260 17 6 0 0.808135 -0.714902 1.275158 18 1 0 1.006270 -0.110590 2.177256 19 1 0 0.926017 -1.769816 1.574446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422318 1.402240 0.000000 4 C 2.798778 2.433023 1.410178 0.000000 5 C 2.422590 2.804370 2.432196 1.399954 0.000000 6 C 1.399562 2.425118 2.801667 2.422395 1.396734 7 H 1.089355 2.156109 3.409040 3.888012 3.408352 8 H 2.157341 1.088201 2.163319 3.420770 3.892501 9 H 3.408634 3.893515 3.420961 2.162268 1.089183 10 H 2.159906 3.409842 3.890062 3.408503 2.157205 11 O 5.005325 4.256278 2.926194 2.451015 3.614615 12 S 4.837259 3.782441 2.663698 3.009387 4.273329 13 O 4.573097 3.692976 2.986972 3.395346 4.351426 14 C 4.296302 3.797944 2.509108 1.498684 2.522091 15 H 4.839842 4.599263 3.438002 2.185665 2.674432 16 H 4.840977 4.244089 2.934283 2.168769 3.191306 17 C 3.795105 2.522957 1.484737 2.485123 3.775373 18 H 4.461001 3.252835 2.160665 2.862726 4.187896 19 H 4.051496 2.662671 2.169079 3.428482 4.594075 6 7 8 9 10 6 C 0.000000 7 H 2.159647 0.000000 8 H 3.410511 2.482313 0.000000 9 H 2.156914 4.305855 4.981607 0.000000 10 H 1.088407 2.485766 4.306973 2.482530 0.000000 11 O 4.750556 6.055364 4.930571 3.919312 5.678965 12 S 5.041337 5.759729 4.122338 4.903531 6.062922 13 O 4.859418 5.358631 3.970533 5.020854 5.790764 14 C 3.801389 5.385171 4.669885 2.737749 4.676563 15 H 4.056838 5.907178 5.552543 2.444199 4.744975 16 H 4.419464 5.915728 5.033456 3.381427 5.295007 17 C 4.284380 4.674922 2.749454 4.645738 5.372515 18 H 4.835000 5.361076 3.488024 4.952759 5.906825 19 H 4.840156 4.741403 2.429516 5.550818 5.909770 11 12 13 14 15 11 O 0.000000 12 S 1.678521 0.000000 13 O 2.624525 1.457925 0.000000 14 C 1.437808 2.738919 3.532532 0.000000 15 H 2.004965 3.541283 4.137832 1.108985 0.000000 16 H 2.044423 3.234874 4.309707 1.109008 1.808547 17 C 2.664246 1.843974 2.649113 2.844056 3.916621 18 H 2.864509 2.442254 3.577039 2.892125 3.995130 19 H 3.649827 2.449342 2.943083 3.939423 4.999167 16 17 18 19 16 H 0.000000 17 C 3.013063 0.000000 18 H 2.638198 1.103735 0.000000 19 H 4.091722 1.102866 1.767159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040918 0.8201494 0.6818907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5598176332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760762439076E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565417 0.000184356 0.000684936 2 6 -0.000378358 0.000062103 0.000247248 3 6 -0.000111265 -0.000225733 -0.000350580 4 6 0.000061116 -0.000285336 -0.000568329 5 6 -0.000099818 -0.000239527 -0.000332416 6 6 -0.000363306 0.000089054 0.000354582 7 1 -0.000047692 0.000055839 0.000110923 8 1 -0.000039380 0.000016024 0.000038809 9 1 0.000001114 -0.000034352 -0.000047897 10 1 -0.000032421 0.000019698 0.000058225 11 8 0.000458486 0.000152124 0.001139987 12 16 0.000634153 -0.000025483 0.000452908 13 8 0.000670453 0.000911553 -0.000435612 14 6 0.000004889 -0.000105642 -0.000684396 15 1 0.000045085 -0.000116768 -0.000077477 16 1 -0.000075901 0.000023663 -0.000165677 17 6 -0.000120578 -0.000386981 -0.000350709 18 1 -0.000025721 -0.000060595 -0.000017580 19 1 -0.000015439 -0.000033996 -0.000056945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139987 RMS 0.000338749 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029677884 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.02613 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732984 -1.107195 -0.045079 2 6 0 -1.525509 -1.402838 0.590583 3 6 0 -0.522379 -0.426540 0.675680 4 6 0 -0.735491 0.847833 0.111101 5 6 0 -1.954698 1.138578 -0.512990 6 6 0 -2.951364 0.163172 -0.590249 7 1 0 -3.505856 -1.870987 -0.122189 8 1 0 -1.357471 -2.394741 1.005432 9 1 0 -2.122737 2.121202 -0.951857 10 1 0 -3.894381 0.387732 -1.085140 11 8 0 1.651233 1.329710 -0.202438 12 16 0 2.047466 -0.290726 -0.023477 13 8 0 1.716192 -1.098878 -1.190851 14 6 0 0.365283 1.864170 0.154182 15 1 0 0.223388 2.687243 -0.575572 16 1 0 0.485083 2.292649 1.170255 17 6 0 0.806196 -0.721420 1.269377 18 1 0 1.001632 -0.121671 2.175346 19 1 0 0.922824 -1.777950 1.563720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422717 1.402380 0.000000 4 C 2.799376 2.433013 1.410033 0.000000 5 C 2.422430 2.803725 2.431885 1.400174 0.000000 6 C 1.399547 2.424833 2.801840 2.422963 1.396686 7 H 1.089338 2.156150 3.409422 3.888616 3.408270 8 H 2.157170 1.088213 2.163315 3.420668 3.891867 9 H 3.408401 3.892899 3.420674 2.162360 1.089216 10 H 2.159947 3.409654 3.890234 3.408999 2.157197 11 O 5.018428 4.264667 2.929179 2.454987 3.624322 12 S 4.849721 3.792099 2.666715 3.009863 4.277832 13 O 4.594348 3.711405 2.991183 3.390503 4.352142 14 C 4.297438 3.799853 2.511425 1.498833 2.520697 15 H 4.839350 4.598621 3.437650 2.185039 2.673263 16 H 4.836520 4.246777 2.941695 2.167741 3.180836 17 C 3.795050 2.522288 1.484770 2.486153 3.776103 18 H 4.455211 3.246429 2.159758 2.866818 4.189900 19 H 4.050072 2.661210 2.168764 3.428534 4.593364 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410221 2.482218 0.000000 9 H 2.156680 4.305687 4.980999 0.000000 10 H 1.088404 2.485968 4.306803 2.482218 0.000000 11 O 4.763938 6.070129 4.937892 3.928223 5.693884 12 S 5.051293 5.774631 4.132690 4.906106 6.073959 13 O 4.872327 5.385906 3.993786 5.016314 5.805145 14 C 3.801016 5.386418 4.672347 2.734892 4.675524 15 H 4.055885 5.906799 5.552048 2.442600 4.743778 16 H 4.409446 5.910488 5.039225 3.366523 5.281592 17 C 4.284853 4.674585 2.747930 4.646830 5.373024 18 H 4.832787 5.353151 3.478636 4.956971 5.904338 19 H 4.839098 4.739637 2.427316 5.550401 5.908646 11 12 13 14 15 11 O 0.000000 12 S 1.677748 0.000000 13 O 2.622827 1.457950 0.000000 14 C 1.437529 2.739503 3.523311 0.000000 15 H 2.005209 3.535585 4.116035 1.109109 0.000000 16 H 2.042411 3.246515 4.311950 1.109212 1.808895 17 C 2.662228 1.843291 2.650149 2.850148 3.919500 18 H 2.860479 2.440731 3.577263 2.904068 4.007894 19 H 3.647936 2.448642 2.945884 3.944957 5.000372 16 17 18 19 16 H 0.000000 17 C 3.032747 0.000000 18 H 2.665703 1.103936 0.000000 19 H 4.112931 1.102948 1.767358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101524 0.8169781 0.6797250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4563019206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762565566109E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495140 0.000174227 0.000607769 2 6 -0.000338344 0.000066349 0.000233138 3 6 -0.000105308 -0.000203113 -0.000300233 4 6 0.000051816 -0.000252676 -0.000488880 5 6 -0.000090010 -0.000214166 -0.000291294 6 6 -0.000308476 0.000083783 0.000305134 7 1 -0.000038986 0.000053152 0.000097924 8 1 -0.000035290 0.000016480 0.000035994 9 1 0.000001012 -0.000031551 -0.000041943 10 1 -0.000026756 0.000017882 0.000049269 11 8 0.000352925 0.000135898 0.001018670 12 16 0.000552279 -0.000015841 0.000384352 13 8 0.000627032 0.000808351 -0.000378345 14 6 0.000014012 -0.000094311 -0.000614424 15 1 0.000044726 -0.000113850 -0.000062328 16 1 -0.000065318 0.000016360 -0.000161604 17 6 -0.000104678 -0.000358758 -0.000321427 18 1 -0.000021963 -0.000058311 -0.000017285 19 1 -0.000013531 -0.000029904 -0.000054490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018670 RMS 0.000300116 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034003632 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29187 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742120 -1.103978 -0.033962 2 6 0 -1.531850 -1.402018 0.595091 3 6 0 -0.523781 -0.429785 0.670313 4 6 0 -0.734682 0.843172 0.102109 5 6 0 -1.955739 1.135312 -0.518222 6 6 0 -2.957496 0.164432 -0.584830 7 1 0 -3.519398 -1.864174 -0.101472 8 1 0 -1.365846 -2.392662 1.013785 9 1 0 -2.121825 2.116379 -0.961375 10 1 0 -3.902312 0.391045 -1.075327 11 8 0 1.657635 1.330764 -0.188948 12 16 0 2.051340 -0.290644 -0.020600 13 8 0 1.724868 -1.088160 -1.196641 14 6 0 0.364031 1.862051 0.142735 15 1 0 0.226835 2.674751 -0.599623 16 1 0 0.470190 2.304542 1.154531 17 6 0 0.804300 -0.728201 1.263430 18 1 0 0.997222 -0.133429 2.173453 19 1 0 0.919663 -1.786454 1.552358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423132 1.402533 0.000000 4 C 2.799949 2.432979 1.409877 0.000000 5 C 2.422255 2.803068 2.431593 1.400406 0.000000 6 C 1.399537 2.424550 2.802043 2.423525 1.396625 7 H 1.089319 2.156185 3.409816 3.889191 3.408170 8 H 2.156991 1.088226 2.163315 3.420547 3.891223 9 H 3.408160 3.892271 3.420395 2.162457 1.089249 10 H 2.159995 3.409467 3.890436 3.409494 2.157184 11 O 5.030888 4.272661 2.931968 2.458789 3.633607 12 S 4.861991 3.801773 2.669826 3.010402 4.282250 13 O 4.615848 3.730285 2.995897 3.386175 4.353269 14 C 4.298456 3.801729 2.513774 1.498978 2.519196 15 H 4.838745 4.597865 3.437194 2.184405 2.672103 16 H 4.832128 4.249674 2.949405 2.166774 3.170226 17 C 3.794935 2.521568 1.484803 2.487237 3.776874 18 H 4.449418 3.239869 2.158867 2.871186 4.192230 19 H 4.048560 2.659712 2.168429 3.428558 4.592597 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409933 2.482113 0.000000 9 H 2.156439 4.305513 4.980382 0.000000 10 H 1.088402 2.486168 4.306631 2.481913 0.000000 11 O 4.776660 6.084155 4.944886 3.936769 5.708042 12 S 5.061017 5.789271 4.143138 4.908577 6.084663 13 O 4.885472 5.413310 4.017489 5.012132 5.819615 14 C 3.800500 5.387524 4.674803 2.731890 4.674314 15 H 4.054860 5.906289 5.551431 2.441076 4.742516 16 H 4.399372 5.905298 5.045251 3.351269 5.268065 17 C 4.285320 4.674159 2.746322 4.647967 5.373518 18 H 4.830801 5.345149 3.468869 4.961576 5.902125 19 H 4.837963 4.737769 2.425098 5.549919 5.907425 11 12 13 14 15 11 O 0.000000 12 S 1.676994 0.000000 13 O 2.621289 1.457974 0.000000 14 C 1.437252 2.740034 3.514193 0.000000 15 H 2.005528 3.529540 4.093902 1.109233 0.000000 16 H 2.040394 3.258214 4.314238 1.109413 1.809235 17 C 2.660248 1.842634 2.651219 2.856431 3.922310 18 H 2.856736 2.439211 3.577500 2.916622 4.021109 19 H 3.646065 2.447925 2.948383 3.950614 5.001337 16 17 18 19 16 H 0.000000 17 C 3.053034 0.000000 18 H 2.694377 1.104135 0.000000 19 H 4.134796 1.103035 1.767559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161180 0.8138531 0.6775900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3529574250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764162137052E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428639 0.000161539 0.000533468 2 6 -0.000297453 0.000067545 0.000213393 3 6 -0.000097807 -0.000181455 -0.000256172 4 6 0.000044039 -0.000221252 -0.000417860 5 6 -0.000082235 -0.000189784 -0.000250890 6 6 -0.000260402 0.000078407 0.000263199 7 1 -0.000030953 0.000049960 0.000085486 8 1 -0.000030944 0.000016421 0.000032454 9 1 0.000000626 -0.000028674 -0.000036056 10 1 -0.000021862 0.000016177 0.000041886 11 8 0.000261753 0.000121902 0.000905227 12 16 0.000476926 -0.000010742 0.000326100 13 8 0.000574485 0.000714016 -0.000323422 14 6 0.000023986 -0.000082683 -0.000551289 15 1 0.000044618 -0.000111744 -0.000047725 16 1 -0.000055384 0.000009187 -0.000158596 17 6 -0.000090168 -0.000327986 -0.000290739 18 1 -0.000018781 -0.000055394 -0.000017107 19 1 -0.000011804 -0.000025439 -0.000051355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905227 RMS 0.000264182 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039457544 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55762 # 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 -2.751084 -1.100638 -0.022921 2 6 0 -1.538181 -1.401085 0.599727 3 6 0 -0.525207 -0.433007 0.665109 4 6 0 -0.733935 0.838536 0.093358 5 6 0 -1.956788 1.132100 -0.523298 6 6 0 -2.963464 0.165768 -0.579520 7 1 0 -3.532634 -1.857198 -0.080994 8 1 0 -1.374235 -2.390431 1.022316 9 1 0 -2.120936 2.111612 -0.970674 10 1 0 -3.909946 0.394408 -1.065843 11 8 0 1.663590 1.331724 -0.175388 12 16 0 2.055149 -0.290525 -0.017776 13 8 0 1.733809 -1.077473 -1.202351 14 6 0 0.362798 1.859870 0.131035 15 1 0 0.230540 2.661649 -0.624171 16 1 0 0.455415 2.316810 1.137946 17 6 0 0.802449 -0.735205 1.257349 18 1 0 0.993010 -0.145788 2.171582 19 1 0 0.916529 -1.795268 1.540442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423560 1.402700 0.000000 4 C 2.800501 2.432925 1.409712 0.000000 5 C 2.422066 2.802399 2.431316 1.400649 0.000000 6 C 1.399533 2.424269 2.802273 2.424084 1.396551 7 H 1.089301 2.156215 3.410221 3.889743 3.408053 8 H 2.156803 1.088240 2.163320 3.420406 3.890568 9 H 3.407913 3.891632 3.420120 2.162559 1.089281 10 H 2.160049 3.409279 3.890664 3.409991 2.157166 11 O 5.042715 4.280232 2.934543 2.462435 3.642531 12 S 4.874032 3.811388 2.672989 3.011000 4.286614 13 O 4.637440 3.749417 3.000982 3.382264 4.354748 14 C 4.299368 3.803580 2.516162 1.499121 2.517594 15 H 4.838014 4.596967 3.436611 2.183758 2.670973 16 H 4.827857 4.252864 2.957480 2.165874 3.159430 17 C 3.794763 2.520797 1.484838 2.488375 3.777688 18 H 4.443627 3.233177 2.157994 2.875804 4.194841 19 H 4.046974 2.658181 2.168078 3.428557 4.591782 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409646 2.481999 0.000000 9 H 2.156192 4.305331 4.979755 0.000000 10 H 1.088399 2.486367 4.306456 2.481613 0.000000 11 O 4.788779 6.097449 4.951496 3.945040 5.721518 12 S 5.070527 5.803601 4.153561 4.911005 6.095075 13 O 4.898769 5.440665 4.041402 5.008293 5.834126 14 C 3.799853 5.388501 4.677256 2.728748 4.672946 15 H 4.053773 5.905632 5.550652 2.439681 4.741210 16 H 4.389237 5.900228 5.051644 3.335561 5.254397 17 C 4.285784 4.673647 2.744625 4.649154 5.374003 18 H 4.829008 5.337086 3.458769 4.966517 5.900145 19 H 4.836760 4.735815 2.422864 5.549379 5.906120 11 12 13 14 15 11 O 0.000000 12 S 1.676261 0.000000 13 O 2.619888 1.458000 0.000000 14 C 1.436974 2.740511 3.505078 0.000000 15 H 2.005927 3.523102 4.071258 1.109359 0.000000 16 H 2.038364 3.270021 4.316530 1.109613 1.809569 17 C 2.658288 1.841994 2.652301 2.862917 3.925025 18 H 2.853242 2.437699 3.577743 2.929789 4.034762 19 H 3.644208 2.447193 2.950608 3.956397 5.002024 16 17 18 19 16 H 0.000000 17 C 3.074001 0.000000 18 H 2.724298 1.104331 0.000000 19 H 4.157381 1.103127 1.767759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220036 0.8107870 0.6754894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2505693577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765565857713E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366275 0.000146841 0.000462773 2 6 -0.000256780 0.000066285 0.000189873 3 6 -0.000089175 -0.000160761 -0.000217672 4 6 0.000037603 -0.000190990 -0.000354616 5 6 -0.000075921 -0.000166477 -0.000211896 6 6 -0.000218301 0.000072962 0.000227542 7 1 -0.000023655 0.000046323 0.000073723 8 1 -0.000026514 0.000015906 0.000028471 9 1 0.000000045 -0.000025735 -0.000030362 10 1 -0.000017617 0.000014577 0.000035809 11 8 0.000182799 0.000110479 0.000800866 12 16 0.000407767 -0.000009025 0.000275876 13 8 0.000515754 0.000627388 -0.000271556 14 6 0.000034747 -0.000070670 -0.000494326 15 1 0.000044858 -0.000110738 -0.000033304 16 1 -0.000046066 0.000001923 -0.000157009 17 6 -0.000076959 -0.000295560 -0.000259476 18 1 -0.000016076 -0.000051955 -0.000017021 19 1 -0.000010234 -0.000020772 -0.000047695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800866 RMS 0.000230930 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 = 0.000000059 at pt 43 Maximum DWI gradient std dev = 0.046620451 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82337 # 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 -2.759835 -1.097213 -0.012007 2 6 0 -1.544439 -1.400064 0.604406 3 6 0 -0.526634 -0.436196 0.660044 4 6 0 -0.733241 0.833939 0.084835 5 6 0 -1.957874 1.128965 -0.528161 6 6 0 -2.969289 0.167181 -0.574263 7 1 0 -3.545499 -1.850127 -0.060853 8 1 0 -1.382529 -2.388097 1.030874 9 1 0 -2.120135 2.106942 -0.979643 10 1 0 -3.917338 0.397829 -1.056562 11 8 0 1.669136 1.332586 -0.161716 12 16 0 2.058888 -0.290388 -0.014985 13 8 0 1.742901 -1.066805 -1.207957 14 6 0 0.361605 1.857629 0.118986 15 1 0 0.234557 2.647819 -0.649403 16 1 0 0.440746 2.329578 1.120328 17 6 0 0.800646 -0.742392 1.251167 18 1 0 0.988973 -0.158665 2.169738 19 1 0 0.913418 -1.804330 1.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424001 1.402878 0.000000 4 C 2.801038 2.432852 1.409537 0.000000 5 C 2.421864 2.801718 2.431050 1.400903 0.000000 6 C 1.399534 2.423987 2.802524 2.424642 1.396465 7 H 1.089281 2.156239 3.410636 3.890274 3.407920 8 H 2.156607 1.088255 2.163328 3.420246 3.889902 9 H 3.407660 3.890980 3.419849 2.162666 1.089313 10 H 2.160107 3.409088 3.890913 3.410492 2.157143 11 O 5.053921 4.287352 2.936884 2.465938 3.651156 12 S 4.885803 3.820863 2.676163 3.011654 4.290954 13 O 4.658954 3.768598 3.006307 3.378671 4.356519 14 C 4.300191 3.805418 2.518600 1.499265 2.515896 15 H 4.837140 4.595892 3.435871 2.183094 2.669901 16 H 4.823774 4.256450 2.966006 2.165046 3.148391 17 C 3.794539 2.519972 1.484875 2.489570 3.778547 18 H 4.437842 3.226378 2.157143 2.880643 4.197685 19 H 4.045320 2.656621 2.167717 3.428535 4.590924 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409357 2.481878 0.000000 9 H 2.155937 4.305140 4.979118 0.000000 10 H 1.088397 2.486566 4.306278 2.481314 0.000000 11 O 4.800349 6.110013 4.957663 3.953126 5.734389 12 S 5.079835 5.817564 4.163840 4.913450 6.105228 13 O 4.912130 5.467780 4.065279 5.004782 5.848623 14 C 3.799087 5.389366 4.679715 2.725468 4.671433 15 H 4.052634 5.904806 5.549662 2.438480 4.739880 16 H 4.379034 5.895360 5.058536 3.319270 5.240553 17 C 4.286248 4.673056 2.742832 4.650396 5.374485 18 H 4.827375 5.328979 3.448391 4.971733 5.898354 19 H 4.835498 4.733782 2.420610 5.548790 5.904743 11 12 13 14 15 11 O 0.000000 12 S 1.675554 0.000000 13 O 2.618614 1.458030 0.000000 14 C 1.436698 2.740930 3.495865 0.000000 15 H 2.006413 3.516210 4.047903 1.109488 0.000000 16 H 2.036312 3.282002 4.318788 1.109812 1.809900 17 C 2.656323 1.841365 2.653372 2.869617 3.927615 18 H 2.849935 2.436203 3.577981 2.943572 4.048833 19 H 3.642349 2.446450 2.952590 3.962315 5.002383 16 17 18 19 16 H 0.000000 17 C 3.095747 0.000000 18 H 2.755570 1.104526 0.000000 19 H 4.180772 1.103222 1.767956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278210 0.8077936 0.6734278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1499547689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766790694496E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308457 0.000130704 0.000396518 2 6 -0.000217538 0.000063099 0.000164343 3 6 -0.000079772 -0.000141042 -0.000184063 4 6 0.000032457 -0.000162015 -0.000298508 5 6 -0.000070555 -0.000144444 -0.000175079 6 6 -0.000181447 0.000067600 0.000196987 7 1 -0.000017168 0.000042324 0.000062753 8 1 -0.000022169 0.000015001 0.000024314 9 1 -0.000000630 -0.000022767 -0.000024991 10 1 -0.000013915 0.000013078 0.000030791 11 8 0.000113953 0.000101885 0.000705907 12 16 0.000344726 -0.000009645 0.000232252 13 8 0.000453594 0.000548058 -0.000223555 14 6 0.000046261 -0.000058338 -0.000442845 15 1 0.000045521 -0.000111087 -0.000018635 16 1 -0.000037284 -0.000005717 -0.000157152 17 6 -0.000065004 -0.000262481 -0.000228380 18 1 -0.000013771 -0.000048131 -0.000016985 19 1 -0.000008801 -0.000016083 -0.000043671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705907 RMS 0.000200455 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056175544 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08912 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768329 -1.093743 -0.001275 2 6 0 -1.550561 -1.398984 0.609047 3 6 0 -0.528038 -0.439337 0.655097 4 6 0 -0.732594 0.829400 0.076530 5 6 0 -1.959020 1.125930 -0.532751 6 6 0 -2.974983 0.168669 -0.569009 7 1 0 -3.557922 -1.843038 -0.041156 8 1 0 -1.390625 -2.385708 1.039316 9 1 0 -2.119485 2.102412 -0.988170 10 1 0 -3.924534 0.401315 -1.047373 11 8 0 1.674306 1.333350 -0.147877 12 16 0 2.062550 -0.290250 -0.012209 13 8 0 1.752026 -1.056143 -1.213436 14 6 0 0.360477 1.855331 0.106489 15 1 0 0.238956 2.633121 -0.675516 16 1 0 0.426171 2.342984 1.101478 17 6 0 0.798893 -0.749719 1.244920 18 1 0 0.985090 -0.171968 2.167924 19 1 0 0.910328 -1.813572 1.515318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.424453 1.403067 0.000000 4 C 2.801563 2.432764 1.409353 0.000000 5 C 2.421651 2.801023 2.430792 1.401169 0.000000 6 C 1.399540 2.423702 2.802792 2.425200 1.396367 7 H 1.089261 2.156258 3.411061 3.890791 3.407773 8 H 2.156402 1.088271 2.163340 3.420070 3.889224 9 H 3.407399 3.890315 3.419578 2.162779 1.089345 10 H 2.160169 3.408893 3.891180 3.410997 2.157116 11 O 5.064512 4.293990 2.938963 2.469310 3.659537 12 S 4.897255 3.830120 2.679304 3.012361 4.295294 13 O 4.680209 3.787620 3.011737 3.375296 4.358514 14 C 4.300939 3.807255 2.521097 1.499411 2.514104 15 H 4.836102 4.594599 3.434939 2.182405 2.668915 16 H 4.819958 4.260550 2.975077 2.164299 3.137047 17 C 3.794263 2.519090 1.484916 2.490824 3.779452 18 H 4.432071 3.219502 2.156314 2.885672 4.200711 19 H 4.043603 2.655030 2.167349 3.428499 4.590034 6 7 8 9 10 6 C 0.000000 7 H 2.159957 0.000000 8 H 3.409068 2.481751 0.000000 9 H 2.155674 4.304940 4.978469 0.000000 10 H 1.088395 2.486764 4.306096 2.481015 0.000000 11 O 4.811415 6.121849 4.963327 3.961111 5.746720 12 S 5.088945 5.831097 4.173855 4.915968 6.115145 13 O 4.925451 5.494451 4.088874 5.001581 5.863028 14 C 3.798212 5.390137 4.682193 2.722047 4.669784 15 H 4.051452 5.903786 5.548407 2.437550 4.738553 16 H 4.368755 5.890789 5.066077 3.302252 5.226497 17 C 4.286714 4.672385 2.740934 4.651696 5.374965 18 H 4.825869 5.320852 3.437793 4.977160 5.896711 19 H 4.834185 4.731674 2.418326 5.548166 5.903304 11 12 13 14 15 11 O 0.000000 12 S 1.674878 0.000000 13 O 2.617467 1.458068 0.000000 14 C 1.436424 2.741287 3.486444 0.000000 15 H 2.006997 3.508784 4.023607 1.109620 0.000000 16 H 2.034230 3.294231 4.320971 1.110011 1.810231 17 C 2.654319 1.840738 2.654406 2.876546 3.930040 18 H 2.846741 2.434726 3.578205 2.957971 4.063298 19 H 3.640467 2.445703 2.954361 3.968373 5.002357 16 17 18 19 16 H 0.000000 17 C 3.118383 0.000000 18 H 2.788312 1.104718 0.000000 19 H 4.205072 1.103320 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335776 0.8048882 0.6714114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0519997469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767851268797E-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255763 0.000113910 0.000335480 2 6 -0.000180741 0.000058547 0.000138522 3 6 -0.000070037 -0.000122547 -0.000154736 4 6 0.000028504 -0.000134415 -0.000249105 5 6 -0.000065486 -0.000123900 -0.000141174 6 6 -0.000149319 0.000062287 0.000170539 7 1 -0.000011574 0.000038072 0.000052700 8 1 -0.000018075 0.000013794 0.000020227 9 1 -0.000001296 -0.000019821 -0.000020071 10 1 -0.000010674 0.000011677 0.000026613 11 8 0.000053308 0.000096247 0.000620192 12 16 0.000287831 -0.000011691 0.000194209 13 8 0.000390705 0.000476149 -0.000180105 14 6 0.000058485 -0.000045838 -0.000396163 15 1 0.000046646 -0.000112996 -0.000003269 16 1 -0.000028938 -0.000014061 -0.000159269 17 6 -0.000054284 -0.000229784 -0.000198190 18 1 -0.000011806 -0.000044076 -0.000016950 19 1 -0.000007487 -0.000011553 -0.000039449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620192 RMS 0.000172957 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069128705 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.35486 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776521 -1.090271 0.009218 2 6 0 -1.556485 -1.397873 0.613576 3 6 0 -0.529397 -0.442415 0.650256 4 6 0 -0.731985 0.824936 0.068442 5 6 0 -1.960248 1.123019 -0.537009 6 6 0 -2.980550 0.170229 -0.563717 7 1 0 -3.569832 -1.836009 -0.022014 8 1 0 -1.398424 -2.383312 1.047511 9 1 0 -2.119039 2.098068 -0.996144 10 1 0 -3.931564 0.404868 -1.038183 11 8 0 1.679126 1.334013 -0.133817 12 16 0 2.066122 -0.290129 -0.009437 13 8 0 1.761055 -1.045475 -1.218770 14 6 0 0.359443 1.852971 0.093446 15 1 0 0.243813 2.617397 -0.702698 16 1 0 0.411690 2.357161 1.081185 17 6 0 0.797198 -0.757141 1.238649 18 1 0 0.981348 -0.185600 2.166145 19 1 0 0.907262 -1.822927 1.502315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424915 1.403265 0.000000 4 C 2.802081 2.432664 1.409160 0.000000 5 C 2.421429 2.800315 2.430538 1.401447 0.000000 6 C 1.399551 2.423412 2.803073 2.425760 1.396259 7 H 1.089240 2.156271 3.411495 3.891297 3.407614 8 H 2.156191 1.088289 2.163353 3.419879 3.888535 9 H 3.407131 3.889636 3.419306 2.162898 1.089376 10 H 2.160234 3.408692 3.891459 3.411507 2.157082 11 O 5.074486 4.300113 2.940756 2.472554 3.667714 12 S 4.908337 3.839078 2.682369 3.013111 4.299648 13 O 4.701017 3.806277 3.017136 3.372032 4.360649 14 C 4.301632 3.809107 2.523663 1.499565 2.512223 15 H 4.834878 4.593042 3.433772 2.181685 2.668052 16 H 4.816491 4.265284 2.984790 2.163643 3.125339 17 C 3.793935 2.518149 1.484962 2.492138 3.780406 18 H 4.426324 3.212581 2.155511 2.890857 4.203869 19 H 4.041829 2.653409 2.166981 3.428455 4.589123 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.408776 2.481620 0.000000 9 H 2.155402 4.304729 4.977809 0.000000 10 H 1.088393 2.486962 4.305910 2.480714 0.000000 11 O 4.822011 6.132952 4.968436 3.969061 5.758562 12 S 5.097848 5.844132 4.183495 4.918602 6.124833 13 O 4.938608 5.520464 4.111952 4.998655 5.877245 14 C 3.797240 5.390835 4.684701 2.718483 4.668011 15 H 4.050242 5.902545 5.546824 2.436982 4.737257 16 H 4.358402 5.886615 5.074419 3.284359 5.212199 17 C 4.287181 4.671635 2.738927 4.653059 5.375445 18 H 4.824459 5.312733 3.427039 4.982732 5.895174 19 H 4.832830 4.729495 2.416002 5.547522 5.901816 11 12 13 14 15 11 O 0.000000 12 S 1.674238 0.000000 13 O 2.616448 1.458116 0.000000 14 C 1.436152 2.741572 3.476696 0.000000 15 H 2.007691 3.500732 3.998123 1.109758 0.000000 16 H 2.032106 3.306772 4.323021 1.110209 1.810564 17 C 2.652241 1.840105 2.655384 2.883713 3.932247 18 H 2.843580 2.433273 3.578405 2.972982 4.078114 19 H 3.638540 2.444958 2.955959 3.974575 5.001872 16 17 18 19 16 H 0.000000 17 C 3.142019 0.000000 18 H 2.822638 1.104907 0.000000 19 H 4.230375 1.103419 1.768332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392764 0.8020875 0.6694490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9576817368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768763149712E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208735 0.000097229 0.000280478 2 6 -0.000147407 0.000053156 0.000113946 3 6 -0.000060366 -0.000105465 -0.000129241 4 6 0.000025736 -0.000108389 -0.000206059 5 6 -0.000060303 -0.000105143 -0.000110932 6 6 -0.000121502 0.000057115 0.000147390 7 1 -0.000006947 0.000033693 0.000043686 8 1 -0.000014373 0.000012386 0.000016420 9 1 -0.000001860 -0.000016967 -0.000015721 10 1 -0.000007833 0.000010364 0.000023091 11 8 -0.000000715 0.000093597 0.000543343 12 16 0.000237283 -0.000014326 0.000161085 13 8 0.000329702 0.000411974 -0.000141829 14 6 0.000071251 -0.000033383 -0.000353639 15 1 0.000048228 -0.000116587 0.000013204 16 1 -0.000020926 -0.000023424 -0.000163501 17 6 -0.000044810 -0.000198523 -0.000169643 18 1 -0.000010131 -0.000039954 -0.000016875 19 1 -0.000006292 -0.000007353 -0.000035202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543343 RMS 0.000148728 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086720738 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62060 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784365 -1.086839 0.019416 2 6 0 -1.562158 -1.396757 0.617933 3 6 0 -0.530688 -0.445417 0.645520 4 6 0 -0.731403 0.820566 0.060573 5 6 0 -1.961564 1.120256 -0.540886 6 6 0 -2.985984 0.171855 -0.558361 7 1 0 -3.581160 -1.829122 -0.003538 8 1 0 -1.405844 -2.380954 1.055351 9 1 0 -2.118830 2.093954 -1.003473 10 1 0 -3.938438 0.408485 -1.028929 11 8 0 1.683613 1.334576 -0.119489 12 16 0 2.069593 -0.290041 -0.006658 13 8 0 1.769857 -1.034781 -1.223948 14 6 0 0.358536 1.850540 0.079774 15 1 0 0.249210 2.600484 -0.731097 16 1 0 0.397323 2.372210 1.059242 17 6 0 0.795567 -0.764613 1.232398 18 1 0 0.977740 -0.199460 2.164412 19 1 0 0.904226 -1.832328 1.489164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425384 1.403473 0.000000 4 C 2.802595 2.432555 1.408958 0.000000 5 C 2.421200 2.799596 2.430287 1.401735 0.000000 6 C 1.399567 2.423116 2.803361 2.426323 1.396140 7 H 1.089217 2.156279 3.411934 3.891796 3.407443 8 H 2.155972 1.088308 2.163369 3.419676 3.887836 9 H 3.406858 3.888946 3.419031 2.163022 1.089407 10 H 2.160302 3.408484 3.891746 3.412023 2.157044 11 O 5.083834 4.305693 2.942235 2.475668 3.675707 12 S 4.918991 3.847667 2.685319 3.013892 4.304017 13 O 4.721186 3.824378 3.022378 3.368770 4.362827 14 C 4.302286 3.810986 2.526303 1.499728 2.510258 15 H 4.833446 4.591172 3.432321 2.180929 2.667354 16 H 4.813461 4.270765 2.995229 2.163091 3.113221 17 C 3.793556 2.517149 1.485013 2.493512 3.781406 18 H 4.420620 3.205651 2.154735 2.896163 4.207112 19 H 4.040002 2.651757 2.166619 3.428411 4.588203 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408482 2.481484 0.000000 9 H 2.155121 4.304510 4.977139 0.000000 10 H 1.088392 2.487159 4.305720 2.480409 0.000000 11 O 4.832150 6.143311 4.972943 3.977016 5.769938 12 S 5.106524 5.856602 4.192666 4.921377 6.134282 13 O 4.951465 5.545608 4.134303 4.995946 5.891153 14 C 3.796185 5.391481 4.687253 2.714778 4.666126 15 H 4.049019 5.901058 5.544847 2.436878 4.736028 16 H 4.347985 5.882944 5.083700 3.265463 5.197644 17 C 4.287647 4.670809 2.736808 4.654485 5.375924 18 H 4.823119 5.304656 3.416198 4.988385 5.893711 19 H 4.831444 4.727247 2.413630 5.546873 5.900291 11 12 13 14 15 11 O 0.000000 12 S 1.673646 0.000000 13 O 2.615554 1.458176 0.000000 14 C 1.435881 2.741764 3.466496 0.000000 15 H 2.008507 3.491954 3.971199 1.109901 0.000000 16 H 2.029935 3.319670 4.324858 1.110406 1.810901 17 C 2.650060 1.839462 2.656289 2.891118 3.934170 18 H 2.840375 2.431849 3.578575 2.988583 4.093216 19 H 3.636549 2.444220 2.957427 3.980914 5.000842 16 17 18 19 16 H 0.000000 17 C 3.166740 0.000000 18 H 2.858631 1.105095 0.000000 19 H 4.256750 1.103518 1.768508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449152 0.7994088 0.6675518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8680490298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769542983546E-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167917 0.000081459 0.000232252 2 6 -0.000118337 0.000047446 0.000091865 3 6 -0.000051122 -0.000090015 -0.000107263 4 6 0.000024082 -0.000084208 -0.000169163 5 6 -0.000054728 -0.000088426 -0.000084943 6 6 -0.000097729 0.000052110 0.000126977 7 1 -0.000003326 0.000029356 0.000035823 8 1 -0.000011180 0.000010888 0.000013067 9 1 -0.000002255 -0.000014295 -0.000012017 10 1 -0.000005376 0.000009142 0.000020085 11 8 -0.000049348 0.000093893 0.000474959 12 16 0.000193415 -0.000016907 0.000132547 13 8 0.000273028 0.000355855 -0.000109234 14 6 0.000084302 -0.000021180 -0.000314892 15 1 0.000050199 -0.000121801 0.000031048 16 1 -0.000013162 -0.000034051 -0.000169790 17 6 -0.000036624 -0.000169699 -0.000143480 18 1 -0.000008710 -0.000035928 -0.000016725 19 1 -0.000005214 -0.000003640 -0.000031116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474959 RMS 0.000128118 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110281728 at pt 142 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88634 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791821 -1.083485 0.029268 2 6 0 -1.567538 -1.395656 0.622077 3 6 0 -0.531895 -0.448329 0.640896 4 6 0 -0.730837 0.816306 0.052938 5 6 0 -1.962964 1.117658 -0.544348 6 6 0 -2.991270 0.173539 -0.552932 7 1 0 -3.591854 -1.822445 0.014177 8 1 0 -1.412828 -2.378670 1.062766 9 1 0 -2.118870 2.090103 -1.010091 10 1 0 -3.945149 0.412156 -1.019590 11 8 0 1.687771 1.335041 -0.104864 12 16 0 2.072948 -0.289998 -0.003869 13 8 0 1.778309 -1.024042 -1.228966 14 6 0 0.357795 1.848019 0.065418 15 1 0 0.255226 2.582234 -0.760789 16 1 0 0.383115 2.388181 1.035480 17 6 0 0.794008 -0.772091 1.226213 18 1 0 0.974264 -0.213450 2.162734 19 1 0 0.901229 -1.841711 1.475976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425857 1.403688 0.000000 4 C 2.803109 2.432440 1.408749 0.000000 5 C 2.420965 2.798867 2.430036 1.402034 0.000000 6 C 1.399587 2.422815 2.803653 2.426888 1.396012 7 H 1.089193 2.156281 3.412378 3.892290 3.407263 8 H 2.155747 1.088328 2.163385 3.419464 3.887130 9 H 3.406581 3.888246 3.418755 2.163151 1.089437 10 H 2.160372 3.408268 3.892037 3.412543 2.156999 11 O 5.092544 4.310706 2.943379 2.478639 3.683512 12 S 4.929168 3.855830 2.688121 3.014689 4.308387 13 O 4.740546 3.841764 3.027353 3.365408 4.364940 14 C 4.302918 3.812900 2.529019 1.499903 2.508219 15 H 4.831788 4.588943 3.430538 2.180131 2.666869 16 H 4.810940 4.277075 3.006448 2.162653 3.100672 17 C 3.793127 2.516091 1.485071 2.494941 3.782450 18 H 4.414979 3.198749 2.153991 2.901553 4.210398 19 H 4.038130 2.650080 2.166268 3.428372 4.587284 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408186 2.481346 0.000000 9 H 2.154831 4.304282 4.976461 0.000000 10 H 1.088390 2.487355 4.305527 2.480099 0.000000 11 O 4.841825 6.152912 4.976819 3.984980 5.780850 12 S 5.114943 5.868450 4.201297 4.924297 6.143468 13 O 4.963880 5.569695 4.155768 4.993377 5.904615 14 C 3.795060 5.392093 4.689852 2.710939 4.664147 15 H 4.047808 5.899304 5.542411 2.437349 4.734909 16 H 4.337530 5.879864 5.094019 3.245479 5.182842 17 C 4.288111 4.669910 2.734581 4.655971 5.376400 18 H 4.821832 5.296659 3.405337 4.994062 5.892300 19 H 4.830036 4.724937 2.411209 5.546232 5.898741 11 12 13 14 15 11 O 0.000000 12 S 1.673115 0.000000 13 O 2.614780 1.458251 0.000000 14 C 1.435610 2.741837 3.455724 0.000000 15 H 2.009455 3.482349 3.942613 1.110049 0.000000 16 H 2.027712 3.332930 4.326378 1.110601 1.811241 17 C 2.647751 1.838804 2.657109 2.898742 3.935728 18 H 2.837062 2.430460 3.578712 3.004734 4.108510 19 H 3.634482 2.443497 2.958811 3.987368 4.999172 16 17 18 19 16 H 0.000000 17 C 3.192575 0.000000 18 H 2.896316 1.105281 0.000000 19 H 4.284211 1.103614 1.768673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504883 0.7968676 0.6657325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7841360124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770208399435E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 -0.000133674 0.000067316 0.000191348 2 6 -0.000094062 0.000041878 0.000073157 3 6 -0.000042628 -0.000076388 -0.000088619 4 6 0.000023462 -0.000062184 -0.000138278 5 6 -0.000048773 -0.000073959 -0.000063552 6 6 -0.000077832 0.000047369 0.000109034 7 1 -0.000000692 0.000025245 0.000029190 8 1 -0.000008561 0.000009419 0.000010277 9 1 -0.000002448 -0.000011892 -0.000008999 10 1 -0.000003310 0.000008018 0.000017499 11 8 -0.000093212 0.000096741 0.000414685 12 16 0.000156350 -0.000019045 0.000108188 13 8 0.000222917 0.000308193 -0.000082236 14 6 0.000097173 -0.000009496 -0.000279831 15 1 0.000052404 -0.000128347 0.000050250 16 1 -0.000005607 -0.000046015 -0.000177808 17 6 -0.000029733 -0.000144171 -0.000120431 18 1 -0.000007507 -0.000032161 -0.000016484 19 1 -0.000004267 -0.000000521 -0.000027389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414685 RMS 0.000111455 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140748534 at pt 188 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15207 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798867 -1.080234 0.038740 2 6 0 -1.572605 -1.394586 0.625996 3 6 0 -0.533006 -0.451144 0.636399 4 6 0 -0.730277 0.812166 0.045549 5 6 0 -1.964430 1.115237 -0.547384 6 6 0 -2.996384 0.175268 -0.547444 7 1 0 -3.601886 -1.816027 0.031068 8 1 0 -1.419352 -2.376482 1.069728 9 1 0 -2.119142 2.086537 -1.015975 10 1 0 -3.951673 0.415867 -1.010180 11 8 0 1.691587 1.335416 -0.089942 12 16 0 2.076177 -0.290007 -0.001070 13 8 0 1.786318 -1.013235 -1.233825 14 6 0 0.357255 1.845380 0.050369 15 1 0 0.261924 2.562535 -0.791739 16 1 0 0.369132 2.405038 1.009796 17 6 0 0.792528 -0.779543 1.220131 18 1 0 0.970924 -0.227492 2.161123 19 1 0 0.898284 -1.851029 1.462836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426330 1.403908 0.000000 4 C 2.803621 2.432322 1.408535 0.000000 5 C 2.420727 2.798135 2.429787 1.402339 0.000000 6 C 1.399611 2.422509 2.803945 2.427451 1.395876 7 H 1.089169 2.156278 3.412823 3.892781 3.407077 8 H 2.155518 1.088350 2.163403 3.419246 3.886420 9 H 3.406301 3.887542 3.418477 2.163284 1.089466 10 H 2.160443 3.408046 3.892328 3.413064 2.156950 11 O 5.100599 4.315139 2.944177 2.481446 3.691097 12 S 4.938835 3.863536 2.690755 3.015484 4.312734 13 O 4.758974 3.858332 3.031987 3.361865 4.366887 14 C 4.303540 3.814850 2.531801 1.500093 2.506121 15 H 4.829897 4.586314 3.428374 2.179290 2.666653 16 H 4.808980 4.284249 3.018452 2.162340 3.087703 17 C 3.792654 2.514981 1.485136 2.496421 3.783533 18 H 4.409423 3.191906 2.153279 2.906997 4.213697 19 H 4.036224 2.648383 2.165933 3.428341 4.586376 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407889 2.481206 0.000000 9 H 2.154536 4.304048 4.975781 0.000000 10 H 1.088388 2.487549 4.305332 2.479787 0.000000 11 O 4.851013 6.161744 4.980056 3.992915 5.791269 12 S 5.123073 5.879640 4.209359 4.927341 6.152360 13 O 4.975731 5.592600 4.176257 4.990857 5.917507 14 C 3.793883 5.392687 4.692498 2.706989 4.662095 15 H 4.046640 5.897274 5.539462 2.438510 4.733952 16 H 4.327074 5.877438 5.105409 3.224391 5.167829 17 C 4.288571 4.668945 2.732261 4.657510 5.376871 18 H 4.820590 5.288778 3.394513 4.999719 5.890929 19 H 4.828617 4.722575 2.408749 5.545609 5.897178 11 12 13 14 15 11 O 0.000000 12 S 1.672665 0.000000 13 O 2.614116 1.458342 0.000000 14 C 1.435337 2.741754 3.444278 0.000000 15 H 2.010541 3.471839 3.912204 1.110201 0.000000 16 H 2.025439 3.346509 4.327452 1.110792 1.811581 17 C 2.645307 1.838132 2.657843 2.906548 3.936832 18 H 2.833607 2.429108 3.578817 3.021368 4.123873 19 H 3.632338 2.442793 2.960149 3.993896 4.996759 16 17 18 19 16 H 0.000000 17 C 3.219482 0.000000 18 H 2.935630 1.105465 0.000000 19 H 4.312697 1.103708 1.768828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559889 0.7944755 0.6640028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7068208318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770777663725E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106168 0.000055441 0.000157930 2 6 -0.000074652 0.000036847 0.000058263 3 6 -0.000035217 -0.000064896 -0.000073230 4 6 0.000023666 -0.000042536 -0.000113314 5 6 -0.000042622 -0.000061819 -0.000046729 6 6 -0.000061756 0.000042967 0.000093611 7 1 0.000001044 0.000021537 0.000023806 8 1 -0.000006526 0.000008086 0.000008076 9 1 -0.000002449 -0.000009829 -0.000006655 10 1 -0.000001645 0.000007010 0.000015293 11 8 -0.000132302 0.000101506 0.000362228 12 16 0.000126258 -0.000020340 0.000088015 13 8 0.000180994 0.000268960 -0.000060780 14 6 0.000109207 0.000001283 -0.000248683 15 1 0.000054602 -0.000135642 0.000070406 16 1 0.000001707 -0.000059098 -0.000186912 17 6 -0.000024145 -0.000122636 -0.000101000 18 1 -0.000006532 -0.000028814 -0.000016205 19 1 -0.000003464 0.000001973 -0.000024121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362228 RMS 0.000098900 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177895044 at pt 186 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.41779 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805503 -1.077096 0.047824 2 6 0 -1.577362 -1.393550 0.629698 3 6 0 -0.534020 -0.453861 0.632043 4 6 0 -0.729716 0.808151 0.038418 5 6 0 -1.965939 1.112995 -0.550007 6 6 0 -3.001309 0.177036 -0.541919 7 1 0 -3.611268 -1.809884 0.047122 8 1 0 -1.425431 -2.374395 1.076257 9 1 0 -2.119608 2.083258 -1.021147 10 1 0 -3.957985 0.419604 -1.000742 11 8 0 1.695039 1.335709 -0.074757 12 16 0 2.079276 -0.290066 0.001737 13 8 0 1.793843 -1.002339 -1.238535 14 6 0 0.356947 1.842584 0.034666 15 1 0 0.269345 2.541332 -0.823800 16 1 0 0.355461 2.422656 0.982176 17 6 0 0.791132 -0.786945 1.214174 18 1 0 0.967722 -0.241534 2.159583 19 1 0 0.895402 -1.860249 1.449796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426802 1.404131 0.000000 4 C 2.804128 2.432202 1.408319 0.000000 5 C 2.420489 2.797403 2.429541 1.402647 0.000000 6 C 1.399638 2.422201 2.804235 2.428010 1.395735 7 H 1.089144 2.156270 3.413266 3.893266 3.406888 8 H 2.155286 1.088372 2.163421 3.419025 3.885714 9 H 3.406023 3.886839 3.418201 2.163417 1.089495 10 H 2.160513 3.407819 3.892616 3.413581 2.156896 11 O 5.107986 4.318995 2.944627 2.484062 3.698407 12 S 4.947989 3.870789 2.693219 3.016266 4.317031 13 O 4.776430 3.874063 3.036254 3.358100 4.368600 14 C 4.304159 3.816828 2.534628 1.500300 2.503984 15 H 4.827778 4.583261 3.425792 2.178407 2.666758 16 H 4.807596 4.292258 3.031191 2.162155 3.074361 17 C 3.792142 2.513831 1.485210 2.497942 3.784646 18 H 4.403966 3.185144 2.152601 2.912469 4.216989 19 H 4.034297 2.646683 2.165617 3.428318 4.585484 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407593 2.481063 0.000000 9 H 2.154238 4.303812 4.975104 0.000000 10 H 1.088387 2.487739 4.305135 2.479474 0.000000 11 O 4.859675 6.169805 4.982673 4.000752 5.801152 12 S 5.130896 5.890177 4.216870 4.930475 6.160934 13 O 4.986952 5.614291 4.195774 4.988313 5.929754 14 C 3.792675 5.393273 4.695178 2.702959 4.659997 15 H 4.045557 5.894975 5.535960 2.440466 4.733218 16 H 4.316664 5.875684 5.117825 3.202259 5.152669 17 C 4.289025 4.667926 2.729866 4.659091 5.377334 18 H 4.819391 5.281038 3.383766 5.005328 5.889597 19 H 4.827196 4.720181 2.406271 5.545007 5.895611 11 12 13 14 15 11 O 0.000000 12 S 1.672313 0.000000 13 O 2.613544 1.458452 0.000000 14 C 1.435056 2.741477 3.432098 0.000000 15 H 2.011764 3.460372 3.879911 1.110354 0.000000 16 H 2.023124 3.360306 4.327944 1.110974 1.811919 17 C 2.642735 1.837446 2.658497 2.914477 3.937388 18 H 2.830010 2.427798 3.578898 3.038399 4.139160 19 H 3.630128 2.442112 2.961474 4.000438 4.993506 16 17 18 19 16 H 0.000000 17 C 3.247333 0.000000 18 H 2.976417 1.105647 0.000000 19 H 4.342060 1.103799 1.768974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614138 0.7922352 0.6623700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6366186967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771269109925E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085017 0.000046005 0.000131901 2 6 -0.000060039 0.000032538 0.000047019 3 6 -0.000029009 -0.000055471 -0.000061057 4 6 0.000024545 -0.000025690 -0.000093951 5 6 -0.000036876 -0.000052002 -0.000034084 6 6 -0.000049300 0.000039262 0.000080855 7 1 0.000002041 0.000018377 0.000019622 8 1 -0.000005032 0.000006959 0.000006430 9 1 -0.000002310 -0.000008138 -0.000004908 10 1 -0.000000397 0.000006151 0.000013466 11 8 -0.000166240 0.000107279 0.000317348 12 16 0.000102928 -0.000020824 0.000071993 13 8 0.000148165 0.000237980 -0.000044231 14 6 0.000119737 0.000010791 -0.000222036 15 1 0.000056509 -0.000142862 0.000090665 16 1 0.000008685 -0.000072791 -0.000196144 17 6 -0.000019802 -0.000105433 -0.000085505 18 1 -0.000005770 -0.000026005 -0.000015939 19 1 -0.000002818 0.000003872 -0.000021444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317348 RMS 0.000090276 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219675274 at pt 276 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68352 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811755 -1.074062 0.056537 2 6 0 -1.581836 -1.392549 0.633210 3 6 0 -0.534948 -0.456489 0.627833 4 6 0 -0.729154 0.804256 0.031548 5 6 0 -1.967467 1.110930 -0.552246 6 6 0 -3.006041 0.178843 -0.536379 7 1 0 -3.620051 -1.803996 0.062381 8 1 0 -1.431115 -2.372405 1.082397 9 1 0 -2.120222 2.080262 -1.025657 10 1 0 -3.964070 0.423366 -0.991318 11 8 0 1.698091 1.335929 -0.059383 12 16 0 2.082254 -0.290162 0.004552 13 8 0 1.800915 -0.991348 -1.243101 14 6 0 0.356887 1.839587 0.018385 15 1 0 0.277491 2.518632 -0.856724 16 1 0 0.342196 2.440828 0.952696 17 6 0 0.789816 -0.794292 1.208342 18 1 0 0.964650 -0.255565 2.158111 19 1 0 0.892590 -1.869366 1.436859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427268 1.404355 0.000000 4 C 2.804627 2.432081 1.408102 0.000000 5 C 2.420254 2.796680 2.429300 1.402955 0.000000 6 C 1.399667 2.421894 2.804521 2.428558 1.395591 7 H 1.089119 2.156259 3.413704 3.893741 3.406699 8 H 2.155053 1.088396 2.163442 3.418803 3.885017 9 H 3.405749 3.886144 3.417929 2.163549 1.089522 10 H 2.160583 3.407591 3.892901 3.414091 2.156839 11 O 5.114705 4.322291 2.944740 2.486456 3.705381 12 S 4.956665 3.877631 2.695531 3.017034 4.321263 13 O 4.792977 3.889024 3.040185 3.354128 4.370075 14 C 4.304777 3.818817 2.537472 1.500523 2.501836 15 H 4.825447 4.579775 3.422764 2.177486 2.667240 16 H 4.806762 4.301018 3.044564 2.162099 3.060723 17 C 3.791601 2.512652 1.485294 2.499494 3.785782 18 H 4.398612 3.178466 2.151956 2.917955 4.220267 19 H 4.032366 2.644994 2.165320 3.428296 4.584608 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407300 2.480920 0.000000 9 H 2.153941 4.303578 4.974436 0.000000 10 H 1.088385 2.487925 4.304938 2.479165 0.000000 11 O 4.867774 6.177102 4.984710 4.008395 5.810451 12 S 5.138415 5.900112 4.223890 4.933665 6.169191 13 O 4.997562 5.634852 4.214413 4.985719 5.941369 14 C 3.791453 5.393856 4.697867 2.698892 4.657881 15 H 4.044603 5.892428 5.531887 2.443304 4.732768 16 H 4.306346 5.874573 5.131148 3.179213 5.137439 17 C 4.289472 4.666868 2.727423 4.660701 5.377790 18 H 4.818233 5.273444 3.373109 5.010879 5.888305 19 H 4.825780 4.717775 2.403809 5.544420 5.894049 11 12 13 14 15 11 O 0.000000 12 S 1.672078 0.000000 13 O 2.613041 1.458578 0.000000 14 C 1.434764 2.740970 3.419175 0.000000 15 H 2.013118 3.447941 3.845786 1.110505 0.000000 16 H 2.020781 3.374179 4.327727 1.111145 1.812248 17 C 2.640063 1.836750 2.659083 2.922456 3.937314 18 H 2.826317 2.426531 3.578961 3.055727 4.154226 19 H 3.627877 2.441452 2.962795 4.006917 4.989329 16 17 18 19 16 H 0.000000 17 C 3.275931 0.000000 18 H 3.018445 1.105828 0.000000 19 H 4.372085 1.103887 1.769110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667687 0.7901391 0.6608333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5735157551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771700457396E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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 -0.000069687 0.000039107 0.000112566 2 6 -0.000049509 0.000029111 0.000038968 3 6 -0.000024112 -0.000048286 -0.000051907 4 6 0.000025657 -0.000011714 -0.000079893 5 6 -0.000031804 -0.000044249 -0.000024820 6 6 -0.000040289 0.000036297 0.000071027 7 1 0.000002496 0.000015840 0.000016527 8 1 -0.000004000 0.000006058 0.000005255 9 1 -0.000002100 -0.000006808 -0.000003643 10 1 0.000000460 0.000005473 0.000012036 11 8 -0.000194495 0.000113059 0.000279841 12 16 0.000085829 -0.000020622 0.000060119 13 8 0.000124435 0.000214733 -0.000031821 14 6 0.000128205 0.000018639 -0.000200607 15 1 0.000057864 -0.000149149 0.000109965 16 1 0.000015184 -0.000086382 -0.000204492 17 6 -0.000016582 -0.000092570 -0.000073928 18 1 -0.000005217 -0.000023823 -0.000015778 19 1 -0.000002335 0.000005286 -0.000019418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279841 RMS 0.000084998 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262166764 at pt 272 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94925 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817679 -1.071104 0.064921 2 6 0 -1.586074 -1.391576 0.636557 3 6 0 -0.535807 -0.459047 0.623757 4 6 0 -0.728599 0.800471 0.024930 5 6 0 -1.969002 1.109040 -0.554134 6 6 0 -3.010593 0.180701 -0.530831 7 1 0 -3.628322 -1.798318 0.076932 8 1 0 -1.436476 -2.370503 1.088197 9 1 0 -2.120944 2.077540 -1.029569 10 1 0 -3.969940 0.427170 -0.981923 11 8 0 1.700706 1.336089 -0.043919 12 16 0 2.085131 -0.290279 0.007382 13 8 0 1.807638 -0.980266 -1.247521 14 6 0 0.357080 1.836348 0.001627 15 1 0 0.286334 2.494498 -0.890213 16 1 0 0.329423 2.459300 0.921497 17 6 0 0.788570 -0.801595 1.202608 18 1 0 0.961684 -0.269610 2.156694 19 1 0 0.889850 -1.878392 1.423979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427726 1.404577 0.000000 4 C 2.805110 2.431958 1.407888 0.000000 5 C 2.420022 2.795972 2.429069 1.403257 0.000000 6 C 1.399697 2.421591 2.804803 2.429091 1.395446 7 H 1.089095 2.156246 3.414135 3.894201 3.406511 8 H 2.154820 1.088419 2.163463 3.418581 3.884334 9 H 3.405481 3.885463 3.417663 2.163677 1.089548 10 H 2.160651 3.407364 3.893181 3.414586 2.156781 11 O 5.120764 4.325058 2.944536 2.488604 3.711958 12 S 4.964931 3.884130 2.697724 3.017801 4.325435 13 O 4.808774 3.903359 3.043861 3.350023 4.371384 14 C 4.305389 3.820795 2.540301 1.500761 2.499701 15 H 4.822934 4.575862 3.419276 2.176535 2.668143 16 H 4.806425 4.310402 3.058434 2.162165 3.046875 17 C 3.791042 2.511459 1.485389 2.501068 3.786935 18 H 4.393346 3.171860 2.151339 2.923448 4.223528 19 H 4.030449 2.643336 2.165039 3.428268 4.583745 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407013 2.480774 0.000000 9 H 2.153650 4.303348 4.973782 0.000000 10 H 1.088383 2.488106 4.304742 2.478866 0.000000 11 O 4.875279 6.183660 4.986223 4.015752 5.819125 12 S 5.145668 5.909532 4.230509 4.936892 6.177163 13 O 5.007679 5.654472 4.232330 4.983116 5.952464 14 C 3.790238 5.394432 4.700539 2.694837 4.655777 15 H 4.043828 5.889667 5.527243 2.447093 4.732666 16 H 4.296159 5.874040 5.145209 3.155424 5.122215 17 C 4.289914 4.665784 2.724958 4.662328 5.378239 18 H 4.817111 5.265977 3.362530 5.016371 5.887048 19 H 4.824376 4.715381 2.401398 5.543841 5.892498 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612584 1.458721 0.000000 14 C 1.434456 2.740207 3.405555 0.000000 15 H 2.014590 3.434579 3.809990 1.110651 0.000000 16 H 2.018427 3.387964 4.326705 1.111303 1.812564 17 C 2.637331 1.836050 2.659616 2.930406 3.936543 18 H 2.822609 2.425304 3.579015 3.073258 4.168937 19 H 3.625618 2.440809 2.964098 4.013256 4.984164 16 17 18 19 16 H 0.000000 17 C 3.305037 0.000000 18 H 3.061440 1.106008 0.000000 19 H 4.402515 1.103973 1.769241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720696 0.7881694 0.6593829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5169452420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772088159369E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059202 0.000034435 0.000099098 2 6 -0.000042464 0.000026511 0.000033409 3 6 -0.000020429 -0.000043112 -0.000045534 4 6 0.000026756 -0.000000673 -0.000070521 5 6 -0.000027784 -0.000038287 -0.000018091 6 6 -0.000034308 0.000034328 0.000064165 7 1 0.000002590 0.000013914 0.000014363 8 1 -0.000003336 0.000005364 0.000004446 9 1 -0.000001882 -0.000005787 -0.000002738 10 1 0.000000991 0.000004990 0.000011023 11 8 -0.000216831 0.000118016 0.000249428 12 16 0.000074167 -0.000019886 0.000052306 13 8 0.000109005 0.000198441 -0.000022772 14 6 0.000134335 0.000024516 -0.000184921 15 1 0.000058509 -0.000153874 0.000127332 16 1 0.000021065 -0.000099172 -0.000211184 17 6 -0.000014312 -0.000083768 -0.000065971 18 1 -0.000004863 -0.000022302 -0.000015803 19 1 -0.000002006 0.000006345 -0.000018035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249428 RMS 0.000082205 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300723569 at pt 359 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21498 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556630 -1.162962 -0.211491 2 6 0 -1.470041 -1.393681 0.560464 3 6 0 -0.531279 -0.326039 0.904012 4 6 0 -0.805975 1.011817 0.374697 5 6 0 -1.980086 1.183214 -0.479129 6 6 0 -2.820338 0.158483 -0.747990 7 1 0 -3.260923 -1.957627 -0.457900 8 1 0 -1.256395 -2.385560 0.957869 9 1 0 -2.154161 2.181304 -0.882316 10 1 0 -3.703067 0.286515 -1.370808 11 8 0 1.741596 1.136400 -0.436784 12 16 0 2.028620 -0.271008 -0.276207 13 8 0 1.777401 -1.375419 -1.139771 14 6 0 0.070841 2.040126 0.556309 15 1 0 -0.006797 2.972508 0.010820 16 1 0 0.847648 2.051259 1.313026 17 6 0 0.625299 -0.610813 1.580000 18 1 0 1.205089 0.141061 2.102441 19 1 0 0.860342 -1.616513 1.904189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352709 0.000000 3 C 2.459032 1.462586 0.000000 4 C 2.852731 2.502381 1.464750 0.000000 5 C 2.430756 2.825117 2.507981 1.461825 0.000000 6 C 1.450376 2.438149 2.864204 2.458915 1.352176 7 H 1.090063 2.135968 3.459457 3.941774 3.392031 8 H 2.133720 1.089679 2.184106 3.476369 3.914695 9 H 3.434545 3.915374 3.480156 2.182977 1.090434 10 H 2.181585 3.396950 3.950983 3.459189 2.137246 11 O 4.879813 4.208375 3.017022 2.676591 3.722218 12 S 4.671647 3.768426 2.819402 3.178717 4.269152 13 O 4.437417 3.665652 3.257031 3.829665 4.593665 14 C 4.213419 3.763690 2.466209 1.363528 2.452088 15 H 4.863454 4.637542 3.457353 2.148348 2.708412 16 H 4.923869 4.219673 2.778539 2.166881 3.458527 17 C 3.693100 2.458208 1.369572 2.476738 3.774464 18 H 4.604921 3.448108 2.160877 2.790644 4.230358 19 H 4.044442 2.699247 2.145294 3.467575 4.646150 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439190 2.491116 0.000000 9 H 2.133925 4.305322 5.004849 0.000000 10 H 1.087890 2.462735 4.306846 2.495588 0.000000 11 O 4.675940 5.882061 4.830860 4.057986 5.589191 12 S 4.890750 5.554904 4.097023 4.886395 5.861844 13 O 4.862669 5.117482 3.824186 5.307894 5.731573 14 C 3.687911 5.302009 4.637834 2.653339 4.585991 15 H 4.050992 5.925813 5.582767 2.456597 4.773454 16 H 4.613514 6.007304 4.923261 3.721196 5.570125 17 C 4.228921 4.590171 2.660367 4.645893 5.314811 18 H 4.932477 5.559236 3.708472 4.935173 6.014533 19 H 4.871558 4.762420 2.442853 5.592429 5.930583 11 12 13 14 15 11 O 0.000000 12 S 1.445325 0.000000 13 O 2.608583 1.424281 0.000000 14 C 2.143450 3.141229 4.177916 0.000000 15 H 2.574591 3.840013 4.838562 1.083015 0.000000 16 H 2.167474 3.051767 4.315411 1.084515 1.809562 17 C 2.892453 2.351654 3.051083 2.895314 3.962582 18 H 2.779605 2.550680 3.624802 2.698795 3.722988 19 H 3.719582 2.815916 3.188230 3.976318 5.039433 16 17 18 19 16 H 0.000000 17 C 2.684650 0.000000 18 H 2.097570 1.083705 0.000000 19 H 3.715130 1.082486 1.802005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487325 0.8073721 0.6867511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6966192096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= 0.012931 0.005899 0.008280 Rot= 0.999984 -0.005553 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553537080668E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048754 -0.000014530 -0.000110368 2 6 0.000061039 -0.000032333 0.000014481 3 6 -0.000351755 0.000119683 0.000083881 4 6 -0.000459016 -0.000007676 0.000171831 5 6 -0.000116576 0.000089859 0.000045341 6 6 -0.000065321 -0.000144297 -0.000078700 7 1 0.000004466 -0.000005099 -0.000012865 8 1 0.000001983 -0.000007946 -0.000010549 9 1 -0.000019885 -0.000000926 -0.000010641 10 1 0.000004327 -0.000016201 -0.000018468 11 8 0.001659027 -0.000082892 -0.000836805 12 16 0.001138668 -0.000567674 -0.001533812 13 8 0.000205435 -0.000367347 -0.000121037 14 6 -0.000878610 0.000837449 0.000969106 15 1 -0.000209210 0.000092874 0.000214857 16 1 -0.000147282 0.000059506 -0.000109232 17 6 -0.000617296 0.000088375 0.001211502 18 1 -0.000072072 -0.000053978 -0.000004138 19 1 -0.000089169 0.000013154 0.000135617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659027 RMS 0.000468737 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 = 0.000002958 at pt 23 Maximum DWI gradient std dev = 0.071563200 at pt 20 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556284 -1.164204 -0.212157 2 6 0 -1.470698 -1.394448 0.559738 3 6 0 -0.532296 -0.325729 0.907195 4 6 0 -0.808592 1.015329 0.377300 5 6 0 -1.983126 1.183554 -0.479285 6 6 0 -2.820772 0.158226 -0.749149 7 1 0 -3.260252 -1.958694 -0.459844 8 1 0 -1.256137 -2.386385 0.956672 9 1 0 -2.157426 2.181441 -0.882994 10 1 0 -3.702793 0.284307 -1.373480 11 8 0 1.757683 1.132552 -0.444126 12 16 0 2.033743 -0.272235 -0.283474 13 8 0 1.779343 -1.378805 -1.140963 14 6 0 0.055027 2.048572 0.567914 15 1 0 -0.031693 2.986491 0.033800 16 1 0 0.847719 2.052761 1.307386 17 6 0 0.613985 -0.609607 1.593924 18 1 0 1.204537 0.143530 2.101616 19 1 0 0.850440 -1.614293 1.919509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351788 0.000000 3 C 2.460186 1.464064 0.000000 4 C 2.855215 2.505732 1.468183 0.000000 5 C 2.431426 2.826348 2.511009 1.463410 0.000000 6 C 1.451598 2.438582 2.866149 2.460159 1.351212 7 H 1.090016 2.135515 3.460797 3.944143 3.391925 8 H 2.133136 1.089740 2.184650 3.479601 3.915986 9 H 3.435469 3.916638 3.483062 2.183464 1.090477 10 H 2.182049 3.396734 3.952932 3.460640 2.136700 11 O 4.892770 4.220890 3.032599 2.697081 3.741321 12 S 4.676434 3.775113 2.829330 3.189562 4.277020 13 O 4.439188 3.668159 3.263065 3.838542 4.599964 14 C 4.213002 3.765938 2.469284 1.360060 2.449275 15 H 4.864393 4.641118 3.461824 2.146403 2.705906 16 H 4.923932 4.221053 2.778815 2.164415 3.458525 17 C 3.690543 2.455895 1.366069 2.478773 3.776057 18 H 4.605159 3.449587 2.159499 2.790338 4.231299 19 H 4.043804 2.699073 2.144094 3.470693 4.648791 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.439906 2.491168 0.000000 9 H 2.133387 4.305346 5.006169 0.000000 10 H 1.087956 2.462038 4.306778 2.495567 0.000000 11 O 4.690906 5.893702 4.840275 4.076867 5.603572 12 S 4.895760 5.558924 4.102548 4.893450 5.865638 13 O 4.865906 5.118370 3.824843 5.314137 5.733570 14 C 3.684872 5.301467 4.641026 2.649101 4.582887 15 H 4.048587 5.926394 5.587375 2.450991 4.770662 16 H 4.612637 6.007521 4.924960 3.720916 5.569707 17 C 4.228134 4.587779 2.657139 4.648203 5.314052 18 H 4.932564 5.560105 3.710294 4.935968 6.014816 19 H 4.872511 4.762114 2.441485 5.595434 5.931307 11 12 13 14 15 11 O 0.000000 12 S 1.440641 0.000000 13 O 2.606332 1.422851 0.000000 14 C 2.182281 3.166436 4.200052 0.000000 15 H 2.620566 3.871174 4.869880 1.082816 0.000000 16 H 2.177754 3.056648 4.317173 1.084065 1.807550 17 C 2.914929 2.377847 3.070721 2.903626 3.972758 18 H 2.786563 2.559120 3.627977 2.702370 3.726467 19 H 3.735642 2.838038 3.206993 3.984479 5.049879 16 17 18 19 16 H 0.000000 17 C 2.687925 0.000000 18 H 2.098401 1.083383 0.000000 19 H 3.717794 1.082272 1.802357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395992 0.8037507 0.6844392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3041840764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585244808747E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.000010832 -0.000095272 -0.000141843 2 6 -0.000001176 -0.000062054 -0.000033575 3 6 -0.000347702 0.000139934 0.000271676 4 6 -0.000533619 0.000215839 0.000316114 5 6 -0.000306195 0.000087240 0.000048572 6 6 -0.000083994 -0.000131793 -0.000138795 7 1 0.000008859 -0.000010985 -0.000022789 8 1 0.000003547 -0.000008981 -0.000014332 9 1 -0.000035831 0.000000217 -0.000007957 10 1 0.000005722 -0.000024930 -0.000028921 11 8 0.002653264 -0.000390627 -0.001231045 12 16 0.001772594 -0.000644143 -0.002448045 13 8 0.000330470 -0.000593629 -0.000202156 14 6 -0.001667428 0.001155652 0.001450968 15 1 -0.000288825 0.000115157 0.000299023 16 1 -0.000112414 0.000059321 -0.000098290 17 6 -0.001196731 0.000186678 0.001785156 18 1 -0.000063517 -0.000022872 0.000004314 19 1 -0.000126192 0.000025247 0.000191925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653264 RMS 0.000734324 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039741319 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555949 -1.165445 -0.213036 2 6 0 -1.471340 -1.395050 0.559078 3 6 0 -0.533726 -0.325135 0.910336 4 6 0 -0.811652 1.018661 0.380074 5 6 0 -1.986380 1.183920 -0.479118 6 6 0 -2.821312 0.157788 -0.750356 7 1 0 -3.259295 -1.959978 -0.462157 8 1 0 -1.255742 -2.387057 0.955419 9 1 0 -2.161069 2.181590 -0.883293 10 1 0 -3.702460 0.281980 -1.376403 11 8 0 1.773893 1.129164 -0.451252 12 16 0 2.039071 -0.273670 -0.290912 13 8 0 1.781357 -1.382493 -1.142265 14 6 0 0.039715 2.056705 0.579404 15 1 0 -0.056959 3.000167 0.057264 16 1 0 0.846598 2.055011 1.302846 17 6 0 0.602814 -0.607941 1.607748 18 1 0 1.202936 0.146211 2.101899 19 1 0 0.839785 -1.611528 1.935690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351020 0.000000 3 C 2.461193 1.465339 0.000000 4 C 2.857390 2.508632 1.471125 0.000000 5 C 2.432022 2.827403 2.513570 1.464756 0.000000 6 C 1.452610 2.438924 2.867780 2.461242 1.350418 7 H 1.089971 2.135145 3.461960 3.946213 3.391857 8 H 2.132642 1.089792 2.185145 3.482406 3.917092 9 H 3.436251 3.917718 3.485544 2.183902 1.090513 10 H 2.182418 3.396529 3.954571 3.461890 2.136246 11 O 4.906069 4.233670 3.048608 2.718153 3.760774 12 S 4.681403 3.781925 2.839882 3.201088 4.285352 13 O 4.441036 3.670799 3.269676 3.847954 4.606742 14 C 4.212800 3.768065 2.472147 1.357237 2.446892 15 H 4.865218 4.644376 3.465930 2.144792 2.703539 16 H 4.924081 4.222434 2.779291 2.162249 3.458318 17 C 3.688340 2.453847 1.363117 2.480671 3.777526 18 H 4.605278 3.450729 2.158236 2.790056 4.232047 19 H 4.043146 2.698745 2.143057 3.473482 4.651133 6 7 8 9 10 6 C 0.000000 7 H 2.181701 0.000000 8 H 3.440482 2.491213 0.000000 9 H 2.132925 4.305350 5.007296 0.000000 10 H 1.088016 2.461425 4.306690 2.495509 0.000000 11 O 4.706266 5.905581 4.849867 4.096118 5.618190 12 S 4.901078 5.562880 4.107984 4.901060 5.869600 13 O 4.869355 5.119004 3.825362 5.320946 5.735637 14 C 3.682339 5.301136 4.643987 2.645473 4.580251 15 H 4.046359 5.926870 5.591596 2.445812 4.767979 16 H 4.611796 6.007805 4.926714 3.720388 5.569196 17 C 4.227486 4.585673 2.654245 4.650357 5.313426 18 H 4.932551 5.560747 3.711733 4.936665 6.014974 19 H 4.873290 4.761674 2.440002 5.598173 5.931890 11 12 13 14 15 11 O 0.000000 12 S 1.436653 0.000000 13 O 2.604990 1.421515 0.000000 14 C 2.220350 3.191476 4.222030 0.000000 15 H 2.666694 3.902893 4.901630 1.082634 0.000000 16 H 2.189504 3.063464 4.320738 1.083713 1.805882 17 C 2.937420 2.404055 3.090544 2.911170 3.982178 18 H 2.794775 2.569235 3.632644 2.705745 3.730004 19 H 3.752525 2.861103 3.226891 3.991936 5.059680 16 17 18 19 16 H 0.000000 17 C 2.691414 0.000000 18 H 2.099756 1.083087 0.000000 19 H 3.720759 1.082076 1.802540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304718 0.8000272 0.6820486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9043702098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627842489786E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000008102 -0.000141132 -0.000187772 2 6 -0.000033786 -0.000057283 -0.000050703 3 6 -0.000400432 0.000183068 0.000373454 4 6 -0.000631895 0.000321280 0.000415715 5 6 -0.000443009 0.000089961 0.000092961 6 6 -0.000109762 -0.000149367 -0.000178141 7 1 0.000014633 -0.000016797 -0.000032478 8 1 0.000005930 -0.000007844 -0.000017091 9 1 -0.000049104 0.000000966 -0.000002218 10 1 0.000006997 -0.000031101 -0.000037610 11 8 0.003222553 -0.000469641 -0.001407528 12 16 0.002190611 -0.000767142 -0.003007360 13 8 0.000411558 -0.000772475 -0.000267502 14 6 -0.002031560 0.001286379 0.001705776 15 1 -0.000333059 0.000126405 0.000346776 16 1 -0.000110388 0.000065013 -0.000081778 17 6 -0.001493351 0.000303050 0.002086697 18 1 -0.000070869 -0.000003427 0.000018890 19 1 -0.000153172 0.000040088 0.000229911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222553 RMS 0.000887871 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 = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022573110 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79706 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555601 -1.166719 -0.214169 2 6 0 -1.471986 -1.395475 0.558490 3 6 0 -0.535599 -0.324233 0.913490 4 6 0 -0.815201 1.021858 0.383047 5 6 0 -1.989942 1.184320 -0.478581 6 6 0 -2.821988 0.157164 -0.751618 7 1 0 -3.257975 -1.961532 -0.464939 8 1 0 -1.255208 -2.387550 0.954138 9 1 0 -2.165240 2.181787 -0.883070 10 1 0 -3.702102 0.279508 -1.379573 11 8 0 1.790279 1.126193 -0.458082 12 16 0 2.044610 -0.275315 -0.298541 13 8 0 1.783459 -1.386491 -1.143690 14 6 0 0.024931 2.064437 0.590757 15 1 0 -0.082123 3.013299 0.080895 16 1 0 0.844263 2.057813 1.299566 17 6 0 0.591792 -0.605705 1.621396 18 1 0 1.200282 0.149314 2.103195 19 1 0 0.828555 -1.608080 1.952572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350390 0.000000 3 C 2.462073 1.466426 0.000000 4 C 2.859288 2.511104 1.473604 0.000000 5 C 2.432544 2.828275 2.515692 1.465883 0.000000 6 C 1.453437 2.439176 2.869129 2.462185 1.349778 7 H 1.089928 2.134850 3.462968 3.948017 3.391826 8 H 2.132228 1.089837 2.185582 3.484798 3.918007 9 H 3.436903 3.918609 3.487619 2.184283 1.090541 10 H 2.182706 3.396333 3.955930 3.462963 2.135876 11 O 4.919717 4.246716 3.065070 2.739874 3.780724 12 S 4.686541 3.788893 2.851121 3.213369 4.294247 13 O 4.442944 3.673611 3.276952 3.857992 4.614108 14 C 4.212769 3.769985 2.474691 1.354967 2.444954 15 H 4.865974 4.647268 3.469579 2.143487 2.701472 16 H 4.924234 4.223671 2.779787 2.160331 3.457964 17 C 3.686478 2.452077 1.360650 2.482357 3.778815 18 H 4.605298 3.451594 2.157064 2.789698 4.232533 19 H 4.042534 2.698361 2.142165 3.475905 4.653164 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440927 2.491254 0.000000 9 H 2.132533 4.305345 5.008227 0.000000 10 H 1.088070 2.460908 4.306588 2.495421 0.000000 11 O 4.722096 5.917682 4.859604 4.115947 5.633141 12 S 4.906740 5.566725 4.113337 4.909365 5.873769 13 O 4.873062 5.119319 3.825768 5.328485 5.737820 14 C 3.680300 5.300980 4.646611 2.642495 4.578094 15 H 4.044434 5.927302 5.595343 2.441314 4.765588 16 H 4.610989 6.008075 4.928322 3.719728 5.568626 17 C 4.226944 4.583859 2.651719 4.652277 5.312904 18 H 4.932410 5.561208 3.712875 4.937151 6.014981 19 H 4.873930 4.761199 2.438547 5.600604 5.932372 11 12 13 14 15 11 O 0.000000 12 S 1.433305 0.000000 13 O 2.604551 1.420278 0.000000 14 C 2.257614 3.216271 4.243776 0.000000 15 H 2.712482 3.934711 4.933372 1.082478 0.000000 16 H 2.202768 3.072176 4.326063 1.083402 1.804524 17 C 2.959742 2.430226 3.110531 2.917740 3.990551 18 H 2.804020 2.580995 3.638826 2.708619 3.733185 19 H 3.769936 2.884885 3.247735 3.998467 5.068497 16 17 18 19 16 H 0.000000 17 C 2.694744 0.000000 18 H 2.101175 1.082794 0.000000 19 H 3.723632 1.081892 1.802582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214110 0.7961947 0.6795751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4984629599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675951767448E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-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 0.000025734 -0.000170637 -0.000232439 2 6 -0.000054555 -0.000038078 -0.000054643 3 6 -0.000451575 0.000226186 0.000434608 4 6 -0.000711424 0.000375591 0.000483017 5 6 -0.000546483 0.000091354 0.000148361 6 6 -0.000133504 -0.000166664 -0.000200935 7 1 0.000020873 -0.000021723 -0.000041097 8 1 0.000008164 -0.000005439 -0.000018111 9 1 -0.000060197 0.000002015 0.000005879 10 1 0.000007472 -0.000034841 -0.000043001 11 8 0.003500630 -0.000481362 -0.001437809 12 16 0.002422447 -0.000856147 -0.003293883 13 8 0.000459727 -0.000884426 -0.000313775 14 6 -0.002163568 0.001291185 0.001794994 15 1 -0.000345263 0.000122629 0.000362671 16 1 -0.000110132 0.000068487 -0.000058634 17 6 -0.001622768 0.000414652 0.002183552 18 1 -0.000078491 0.000013688 0.000033530 19 1 -0.000167089 0.000053527 0.000247713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500630 RMS 0.000959403 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015868147 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06277 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555202 -1.168041 -0.215569 2 6 0 -1.472640 -1.395730 0.557971 3 6 0 -0.537894 -0.323030 0.916707 4 6 0 -0.819237 1.024968 0.386231 5 6 0 -1.993856 1.184763 -0.477670 6 6 0 -2.822806 0.156378 -0.752928 7 1 0 -3.256252 -1.963366 -0.468234 8 1 0 -1.254545 -2.387860 0.952863 9 1 0 -2.170013 2.182065 -0.882247 10 1 0 -3.701763 0.276899 -1.382937 11 8 0 1.806866 1.123518 -0.464601 12 16 0 2.050343 -0.277149 -0.306323 13 8 0 1.785654 -1.390738 -1.145243 14 6 0 0.010618 2.071758 0.601942 15 1 0 -0.106822 3.025715 0.104318 16 1 0 0.840834 2.061007 1.297505 17 6 0 0.580923 -0.602888 1.634793 18 1 0 1.196690 0.152921 2.105348 19 1 0 0.816985 -1.603951 1.969854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462849 1.467354 0.000000 4 C 2.860950 2.513207 1.475688 0.000000 5 C 2.433001 2.828986 2.517449 1.466830 0.000000 6 C 1.454116 2.439353 2.870249 2.463010 1.349259 7 H 1.089886 2.134614 3.463846 3.949594 3.391821 8 H 2.131877 1.089875 2.185960 3.486827 3.918755 9 H 3.437447 3.919334 3.489348 2.184607 1.090562 10 H 2.182934 3.396145 3.957062 3.463888 2.135573 11 O 4.933650 4.259979 3.081950 2.762253 3.801238 12 S 4.691798 3.796003 2.863019 3.226395 4.303730 13 O 4.444875 3.676608 3.284892 3.868657 4.622073 14 C 4.212844 3.771665 2.476883 1.353129 2.443407 15 H 4.866671 4.649778 3.472735 2.142428 2.699761 16 H 4.924349 4.224702 2.780204 2.158618 3.457531 17 C 3.684904 2.450564 1.358573 2.483801 3.779905 18 H 4.605246 3.452248 2.155963 2.789227 4.232760 19 H 4.041997 2.697990 2.141396 3.477974 4.654904 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441266 2.491293 0.000000 9 H 2.132198 4.305336 5.008985 0.000000 10 H 1.088119 2.460478 4.306481 2.495317 0.000000 11 O 4.738391 5.929926 4.869416 4.136486 5.648460 12 S 4.912736 5.570411 4.118608 4.918417 5.878161 13 O 4.877026 5.119283 3.826109 5.336796 5.740144 14 C 3.678674 5.300937 4.648868 2.640102 4.576356 15 H 4.042836 5.927702 5.598580 2.437583 4.763561 16 H 4.610221 6.008288 4.929687 3.719029 5.568034 17 C 4.226472 4.582306 2.649546 4.653934 5.312449 18 H 4.932149 5.561535 3.713804 4.937392 6.014843 19 H 4.874462 4.760746 2.437216 5.602728 5.932781 11 12 13 14 15 11 O 0.000000 12 S 1.430455 0.000000 13 O 2.604843 1.419129 0.000000 14 C 2.294162 3.240800 4.265241 0.000000 15 H 2.757576 3.966220 4.964668 1.082338 0.000000 16 H 2.217459 3.082556 4.332926 1.083135 1.803444 17 C 2.981756 2.456264 3.130605 2.923313 3.997763 18 H 2.814074 2.594194 3.646382 2.710891 3.735801 19 H 3.787549 2.909048 3.269191 4.004029 5.076165 16 17 18 19 16 H 0.000000 17 C 2.697713 0.000000 18 H 2.102389 1.082514 0.000000 19 H 3.726197 1.081720 1.802535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124844 0.7922642 0.6770255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0889886411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725957419542E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 0.000043930 -0.000188764 -0.000272550 2 6 -0.000066726 -0.000013969 -0.000050661 3 6 -0.000495651 0.000264181 0.000469327 4 6 -0.000771843 0.000397526 0.000525315 5 6 -0.000623462 0.000092888 0.000204256 6 6 -0.000154204 -0.000179834 -0.000210488 7 1 0.000027068 -0.000025590 -0.000048483 8 1 0.000009983 -0.000002601 -0.000017822 9 1 -0.000069431 0.000003332 0.000014944 10 1 0.000007090 -0.000036722 -0.000045424 11 8 0.003583422 -0.000465157 -0.001380528 12 16 0.002518515 -0.000914156 -0.003380567 13 8 0.000483629 -0.000937798 -0.000345867 14 6 -0.002151397 0.001223480 0.001776440 15 1 -0.000335492 0.000111335 0.000355106 16 1 -0.000110621 0.000069250 -0.000034790 17 6 -0.001640069 0.000510127 0.002146635 18 1 -0.000084661 0.000028044 0.000045463 19 1 -0.000170077 0.000064428 0.000249695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583422 RMS 0.000975611 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= -0.0002769453 Current lowest Hessian eigenvalue = 0.0000115540 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012440841 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32849 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554719 -1.169426 -0.217248 2 6 0 -1.473306 -1.395825 0.557522 3 6 0 -0.540600 -0.321534 0.920029 4 6 0 -0.823763 1.028033 0.389640 5 6 0 -1.998164 1.185260 -0.476379 6 6 0 -2.823773 0.155451 -0.754273 7 1 0 -3.254083 -1.965486 -0.472085 8 1 0 -1.253760 -2.387989 0.951619 9 1 0 -2.175461 2.182456 -0.880761 10 1 0 -3.701484 0.274157 -1.386437 11 8 0 1.823675 1.121036 -0.470806 12 16 0 2.056253 -0.279166 -0.314215 13 8 0 1.787941 -1.395171 -1.146938 14 6 0 -0.003270 2.078673 0.612919 15 1 0 -0.130771 3.037314 0.127196 16 1 0 0.836409 2.064474 1.296605 17 6 0 0.570222 -0.599497 1.647872 18 1 0 1.192261 0.157087 2.108217 19 1 0 0.805296 -1.599162 1.987252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463533 1.468146 0.000000 4 C 2.862402 2.514991 1.477438 0.000000 5 C 2.433403 2.829564 2.518903 1.467626 0.000000 6 C 1.454677 2.439473 2.871181 2.463732 1.348837 7 H 1.089846 2.134426 3.464614 3.950972 3.391836 8 H 2.131581 1.089908 2.186283 3.488541 3.919365 9 H 3.437906 3.919921 3.490784 2.184879 1.090577 10 H 2.183118 3.395968 3.958007 3.464687 2.135325 11 O 4.947812 4.273422 3.099230 2.785309 3.822383 12 S 4.697130 3.803241 2.875552 3.240166 4.313832 13 O 4.446794 3.679798 3.293501 3.879947 4.630644 14 C 4.212982 3.773091 2.478716 1.351632 2.442204 15 H 4.867322 4.651914 3.475399 2.141570 2.698437 16 H 4.924389 4.225482 2.780467 2.157074 3.457065 17 C 3.683579 2.449288 1.356815 2.484995 3.780795 18 H 4.605137 3.452743 2.154919 2.788621 4.232740 19 H 4.041559 2.697684 2.140733 3.479706 4.656380 6 7 8 9 10 6 C 0.000000 7 H 2.182470 0.000000 8 H 3.441525 2.491331 0.000000 9 H 2.131914 4.305330 5.009602 0.000000 10 H 1.088163 2.460124 4.306376 2.495208 0.000000 11 O 4.755154 5.942243 4.879258 4.157856 5.664183 12 S 4.919065 5.573892 4.123792 4.928282 5.882803 13 O 4.881242 5.118857 3.826431 5.345916 5.742630 14 C 3.677395 5.300967 4.650754 2.638231 4.574986 15 H 4.041581 5.928088 5.601311 2.434648 4.761944 16 H 4.609491 6.008408 4.930745 3.718360 5.567444 17 C 4.226045 4.580989 2.647713 4.655322 5.312041 18 H 4.931773 5.561767 3.714586 4.937374 6.014570 19 H 4.874913 4.760367 2.436083 5.604556 5.933142 11 12 13 14 15 11 O 0.000000 12 S 1.427999 0.000000 13 O 2.605711 1.418057 0.000000 14 C 2.330077 3.265060 4.286388 0.000000 15 H 2.801712 3.997119 4.995177 1.082209 0.000000 16 H 2.233497 3.094415 4.341135 1.082908 1.802602 17 C 3.003361 2.482073 3.150698 2.927903 4.003778 18 H 2.824755 2.608634 3.655184 2.712509 3.737722 19 H 3.805079 2.933263 3.290950 4.008621 5.082612 16 17 18 19 16 H 0.000000 17 C 2.700182 0.000000 18 H 2.103204 1.082251 0.000000 19 H 3.728295 1.081559 1.802438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037422 0.7882446 0.6744036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6777578400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775509366497E-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.000062934 -0.000198840 -0.000305724 2 6 -0.000072914 0.000009539 -0.000042695 3 6 -0.000529003 0.000293899 0.000486599 4 6 -0.000812852 0.000400329 0.000548191 5 6 -0.000679070 0.000094640 0.000254447 6 6 -0.000171213 -0.000187031 -0.000209446 7 1 0.000032867 -0.000028318 -0.000054505 8 1 0.000011333 0.000000186 -0.000016678 9 1 -0.000076917 0.000004743 0.000023946 10 1 0.000005969 -0.000037193 -0.000045363 11 8 0.003537700 -0.000442446 -0.001275496 12 16 0.002518869 -0.000945429 -0.003323192 13 8 0.000489373 -0.000943044 -0.000368210 14 6 -0.002055859 0.001119169 0.001689071 15 1 -0.000312206 0.000097240 0.000331697 16 1 -0.000110008 0.000067592 -0.000013097 17 6 -0.001585946 0.000583167 0.002026568 18 1 -0.000088393 0.000039650 0.000053863 19 1 -0.000164665 0.000072146 0.000240024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537700 RMS 0.000955518 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010546713 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59421 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554123 -1.170881 -0.219215 2 6 0 -1.473981 -1.395773 0.557140 3 6 0 -0.543706 -0.319755 0.923487 4 6 0 -0.828783 1.031086 0.393277 5 6 0 -2.002901 1.185823 -0.474705 6 6 0 -2.824901 0.154401 -0.755638 7 1 0 -3.251433 -1.967895 -0.476530 8 1 0 -1.252859 -2.387941 0.950422 9 1 0 -2.181648 2.182985 -0.878560 10 1 0 -3.701310 0.271289 -1.390010 11 8 0 1.840723 1.118662 -0.476700 12 16 0 2.062333 -0.281363 -0.322161 13 8 0 1.790317 -1.399724 -1.148794 14 6 0 -0.016779 2.085208 0.623642 15 1 0 -0.153782 3.048062 0.149243 16 1 0 0.831086 2.068130 1.296773 17 6 0 0.559708 -0.595555 1.660576 18 1 0 1.187090 0.161836 2.111680 19 1 0 0.793691 -1.593757 2.004501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464135 1.468822 0.000000 4 C 2.863670 2.516501 1.478906 0.000000 5 C 2.433758 2.830035 2.520111 1.468295 0.000000 6 C 1.455144 2.439551 2.871957 2.464360 1.348495 7 H 1.089808 2.134275 3.465284 3.952174 3.391868 8 H 2.131331 1.089937 2.186554 3.489986 3.919865 9 H 3.438298 3.920399 3.491981 2.185105 1.090587 10 H 2.183267 3.395804 3.958797 3.465374 2.135123 11 O 4.962156 4.287013 3.116901 2.809056 3.844212 12 S 4.702501 3.810590 2.888693 3.254678 4.324585 13 O 4.448668 3.683187 3.302778 3.891851 4.639822 14 C 4.213151 3.774267 2.480203 1.350404 2.441299 15 H 4.867944 4.653705 3.477597 2.140881 2.697496 16 H 4.924333 4.225993 2.780538 2.155674 3.456601 17 C 3.682467 2.448227 1.355318 2.485943 3.781494 18 H 4.604985 3.453121 2.153924 2.787875 4.232491 19 H 4.041237 2.697478 2.140164 3.481130 4.657623 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441724 2.491370 0.000000 9 H 2.131674 4.305330 5.010108 0.000000 10 H 1.088202 2.459833 4.306279 2.495102 0.000000 11 O 4.772385 5.954569 4.889090 4.180161 5.680345 12 S 4.925734 5.577125 4.128879 4.939025 5.887726 13 O 4.885705 5.118007 3.826774 5.355869 5.745297 14 C 3.676408 5.301038 4.652284 2.636821 4.573934 15 H 4.040663 5.928478 5.603569 2.432484 4.760748 16 H 4.608795 6.008416 4.931466 3.717773 5.566872 17 C 4.225648 4.579883 2.646199 4.656450 5.311664 18 H 4.931292 5.561930 3.715271 4.937102 6.014173 19 H 4.875308 4.760096 2.435196 5.606109 5.933476 11 12 13 14 15 11 O 0.000000 12 S 1.425856 0.000000 13 O 2.607014 1.417055 0.000000 14 C 2.365434 3.289059 4.307189 0.000000 15 H 2.844721 4.027215 5.024661 1.082086 0.000000 16 H 2.250792 3.107577 4.350509 1.082716 1.801960 17 C 3.024482 2.507558 3.170749 2.931563 4.008633 18 H 2.835924 2.624130 3.665112 2.713470 3.738903 19 H 3.822284 2.957226 3.312730 4.012284 5.087845 16 17 18 19 16 H 0.000000 17 C 2.702076 0.000000 18 H 2.103513 1.082009 0.000000 19 H 3.729838 1.081407 1.802320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952220 0.7841447 0.6717111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2661215311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823140981191E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081747 -0.000202915 -0.000330570 2 6 -0.000074761 0.000029816 -0.000033553 3 6 -0.000550377 0.000314380 0.000491144 4 6 -0.000835549 0.000391909 0.000555679 5 6 -0.000716879 0.000096227 0.000296107 6 6 -0.000184485 -0.000188213 -0.000200033 7 1 0.000038010 -0.000029904 -0.000059042 8 1 0.000012281 0.000002659 -0.000015118 9 1 -0.000082695 0.000006022 0.000032161 10 1 0.000004325 -0.000036615 -0.000043400 11 8 0.003409950 -0.000421760 -0.001149026 12 16 0.002454878 -0.000956059 -0.003165140 13 8 0.000481492 -0.000911663 -0.000384361 14 6 -0.001916173 0.001001953 0.001560261 15 1 -0.000282126 0.000083241 0.000299064 16 1 -0.000107813 0.000064347 0.000004768 17 6 -0.001488756 0.000631599 0.001859570 18 1 -0.000089577 0.000048446 0.000058878 19 1 -0.000153491 0.000076529 0.000222611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409950 RMS 0.000912573 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009166934 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85993 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553392 -1.172412 -0.221470 2 6 0 -1.474663 -1.395585 0.556821 3 6 0 -0.547196 -0.317705 0.927101 4 6 0 -0.834292 1.034156 0.397144 5 6 0 -2.008096 1.186461 -0.472644 6 6 0 -2.826200 0.153246 -0.756999 7 1 0 -3.248272 -1.970587 -0.481588 8 1 0 -1.251840 -2.387728 0.949276 9 1 0 -2.188628 2.183667 -0.875609 10 1 0 -3.701283 0.268303 -1.393595 11 8 0 1.858020 1.116322 -0.482293 12 16 0 2.068575 -0.283745 -0.330099 13 8 0 1.792774 -1.404330 -1.150838 14 6 0 -0.029955 2.091404 0.634056 15 1 0 -0.175761 3.057979 0.170235 16 1 0 0.824963 2.071933 1.297883 17 6 0 0.549401 -0.591100 1.672856 18 1 0 1.181266 0.167162 2.115634 19 1 0 0.782342 -1.587801 2.021363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864774 2.517780 1.480138 0.000000 5 C 2.434075 2.830427 2.521117 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464903 1.348216 7 H 1.089773 2.134154 3.465868 3.953221 3.391913 8 H 2.131120 1.089962 2.186781 3.491202 3.920282 9 H 3.438636 3.920797 3.492982 2.185292 1.090592 10 H 2.183390 3.395656 3.959457 3.465965 2.134958 11 O 4.976634 4.300722 3.134946 2.833497 3.866765 12 S 4.707877 3.818030 2.902406 3.269921 4.336021 13 O 4.450468 3.686776 3.312709 3.904348 4.649598 14 C 4.213330 3.775214 2.481375 1.349392 2.440646 15 H 4.868549 4.655194 3.479376 2.140329 2.696911 16 H 4.924174 4.226244 2.780408 2.154399 3.456161 17 C 3.681537 2.447359 1.354038 2.486666 3.782022 18 H 4.604800 3.453410 2.152972 2.786998 4.232043 19 H 4.041035 2.697388 2.139678 3.482277 4.658664 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441879 2.491410 0.000000 9 H 2.131473 4.305337 5.010532 0.000000 10 H 1.088238 2.459594 4.306194 2.495006 0.000000 11 O 4.790084 5.966844 4.898876 4.203485 5.696969 12 S 4.932751 5.580077 4.133848 4.950705 5.892965 13 O 4.890406 5.116707 3.827169 5.366659 5.748155 14 C 3.675660 5.301132 4.653492 2.635805 4.573151 15 H 4.040058 5.928885 5.605406 2.431017 4.759954 16 H 4.608133 6.008305 4.931857 3.717295 5.566330 17 C 4.225272 4.578967 2.644978 4.657339 5.311309 18 H 4.930720 5.562045 3.715893 4.936599 6.013667 19 H 4.875665 4.759952 2.434574 5.607413 5.933797 11 12 13 14 15 11 O 0.000000 12 S 1.423968 0.000000 13 O 2.608619 1.416118 0.000000 14 C 2.400307 3.312817 4.327625 0.000000 15 H 2.886536 4.056415 5.052976 1.081969 0.000000 16 H 2.269236 3.121877 4.360883 1.082557 1.801479 17 C 3.045069 2.532625 3.190700 2.934380 4.012420 18 H 2.847477 2.640501 3.676053 2.713823 3.739374 19 H 3.838965 2.980659 3.334290 4.015096 5.091945 16 17 18 19 16 H 0.000000 17 C 2.703384 0.000000 18 H 2.103287 1.081789 0.000000 19 H 3.730803 1.081263 1.802200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869525 0.7799738 0.6689487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8550829936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867999828534E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000098929 -0.000202203 -0.000346395 2 6 -0.000073189 0.000045943 -0.000025299 3 6 -0.000559610 0.000325968 0.000485231 4 6 -0.000841665 0.000376989 0.000550756 5 6 -0.000739589 0.000097097 0.000328301 6 6 -0.000194362 -0.000184245 -0.000184183 7 1 0.000042291 -0.000030402 -0.000061982 8 1 0.000012951 0.000004711 -0.000013503 9 1 -0.000086816 0.000006974 0.000039161 10 1 0.000002349 -0.000035288 -0.000040080 11 8 0.003232691 -0.000405755 -0.001017581 12 16 0.002350021 -0.000951592 -0.002940744 13 8 0.000463616 -0.000854444 -0.000396533 14 6 -0.001757683 0.000886539 0.001409509 15 1 -0.000250098 0.000070791 0.000262396 16 1 -0.000104085 0.000060371 0.000018124 17 6 -0.001368332 0.000656235 0.001670981 18 1 -0.000088501 0.000054513 0.000061062 19 1 -0.000138917 0.000077798 0.000200777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232691 RMS 0.000856284 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008097290 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12565 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552510 -1.174019 -0.224005 2 6 0 -1.475341 -1.395274 0.556554 3 6 0 -0.551047 -0.315398 0.930871 4 6 0 -0.840278 1.037266 0.401230 5 6 0 -2.013771 1.187180 -0.470195 6 6 0 -2.827683 0.152000 -0.758329 7 1 0 -3.244591 -1.973552 -0.487258 8 1 0 -1.250692 -2.387360 0.948170 9 1 0 -2.196439 2.184512 -0.871888 10 1 0 -3.701443 0.265209 -1.397125 11 8 0 1.875570 1.113951 -0.487600 12 16 0 2.074975 -0.286319 -0.337962 13 8 0 1.795301 -1.408925 -1.153098 14 6 0 -0.042843 2.097312 0.644108 15 1 0 -0.196699 3.067126 0.190010 16 1 0 0.818135 2.075875 1.299780 17 6 0 0.539322 -0.586186 1.684669 18 1 0 1.174874 0.173033 2.119989 19 1 0 0.771387 -1.581373 2.037639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865735 2.518865 1.481173 0.000000 5 C 2.434360 2.830758 2.521961 1.469334 0.000000 6 C 1.455867 2.439632 2.873139 2.465371 1.347989 7 H 1.089740 2.134056 3.466373 3.954132 3.391967 8 H 2.130944 1.089984 2.186968 3.492226 3.920636 9 H 3.438933 3.921134 3.493823 2.185447 1.090594 10 H 2.183491 3.395525 3.960008 3.466471 2.134823 11 O 4.991210 4.314519 3.153343 2.858624 3.890069 12 S 4.713238 3.825531 2.916638 3.285876 4.348164 13 O 4.452174 3.690555 3.323263 3.917405 4.659951 14 C 4.213508 3.775960 2.482272 1.348551 2.440198 15 H 4.869144 4.656425 3.480791 2.139892 2.696630 16 H 4.923919 4.226262 2.780097 2.153238 3.455760 17 C 3.680762 2.446658 1.352939 2.487189 3.782400 18 H 4.604590 3.453630 2.152063 2.786013 4.231431 19 H 4.040949 2.697413 2.139267 3.483184 4.659531 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442003 2.491450 0.000000 9 H 2.131307 4.305352 5.010894 0.000000 10 H 1.088270 2.459394 4.306124 2.494921 0.000000 11 O 4.808247 5.979024 4.908577 4.227888 5.714077 12 S 4.940131 5.582726 4.138668 4.963372 5.898560 13 O 4.895336 5.114945 3.827628 5.378276 5.751214 14 C 3.675106 5.301237 4.654421 2.635114 4.572591 15 H 4.039726 5.929315 5.606882 2.430143 4.759513 16 H 4.607505 6.008087 4.931951 3.716934 5.565823 17 C 4.224912 4.578215 2.644014 4.658019 5.310971 18 H 4.930074 5.562126 3.716470 4.935902 6.013074 19 H 4.875995 4.759937 2.434207 5.608496 5.934112 11 12 13 14 15 11 O 0.000000 12 S 1.422290 0.000000 13 O 2.610409 1.415241 0.000000 14 C 2.434763 3.336362 4.347691 0.000000 15 H 2.927175 4.084710 5.080063 1.081858 0.000000 16 H 2.288710 3.137165 4.372104 1.082427 1.801127 17 C 3.065090 2.557184 3.210499 2.936468 4.015274 18 H 2.859340 2.657577 3.687902 2.713652 3.739226 19 H 3.854974 3.003330 3.355435 4.017166 5.095044 16 17 18 19 16 H 0.000000 17 C 2.704153 0.000000 18 H 2.102573 1.081593 0.000000 19 H 3.731231 1.081129 1.802089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789562 0.7757412 0.6661165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4454135615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909654840160E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.77D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 0.000113126 -0.000197582 -0.000353047 2 6 -0.000068703 0.000057925 -0.000019446 3 6 -0.000557191 0.000329635 0.000470137 4 6 -0.000833304 0.000358472 0.000535689 5 6 -0.000749496 0.000096754 0.000351050 6 6 -0.000201464 -0.000176269 -0.000163542 7 1 0.000045559 -0.000029909 -0.000063267 8 1 0.000013476 0.000006323 -0.000012114 9 1 -0.000089362 0.000007463 0.000044725 10 1 0.000000191 -0.000033452 -0.000035864 11 8 0.003028713 -0.000394273 -0.000890676 12 16 0.002221339 -0.000936367 -0.002677225 13 8 0.000438760 -0.000781013 -0.000405846 14 6 -0.001596351 0.000781048 0.001250790 15 1 -0.000219239 0.000060375 0.000225471 16 1 -0.000099170 0.000056326 0.000027000 17 6 -0.001238375 0.000660015 0.001477961 18 1 -0.000085636 0.000058062 0.000061071 19 1 -0.000122872 0.000076469 0.000177132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028713 RMS 0.000793335 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007245430 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39137 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551474 -1.175695 -0.226800 2 6 0 -1.476002 -1.394849 0.556320 3 6 0 -0.555227 -0.312849 0.934780 4 6 0 -0.846720 1.040431 0.405517 5 6 0 -2.019939 1.187982 -0.467360 6 6 0 -2.829367 0.150680 -0.759597 7 1 0 -3.240397 -1.976770 -0.493506 8 1 0 -1.249397 -2.386850 0.947077 9 1 0 -2.205108 2.185516 -0.867397 10 1 0 -3.701834 0.262019 -1.400535 11 8 0 1.893372 1.111497 -0.492634 12 16 0 2.081528 -0.289093 -0.345682 13 8 0 1.797884 -1.413449 -1.155603 14 6 0 -0.055490 2.102993 0.653744 15 1 0 -0.216663 3.075590 0.208474 16 1 0 0.810696 2.079975 1.302289 17 6 0 0.529492 -0.580871 1.695983 18 1 0 1.167996 0.179397 2.124674 19 1 0 0.760926 -1.574560 2.053175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866571 2.519787 1.482044 0.000000 5 C 2.434619 2.831043 2.522671 1.469737 0.000000 6 C 1.456148 2.439650 2.873584 2.465773 1.347803 7 H 1.089710 2.133977 3.466810 3.954926 3.392028 8 H 2.130795 1.090003 2.187122 3.493092 3.920942 9 H 3.439197 3.921426 3.494535 2.185577 1.090593 10 H 2.183576 3.395412 3.960468 3.466904 2.134712 11 O 5.005854 4.328366 3.172051 2.884412 3.914140 12 S 4.718570 3.833056 2.931318 3.302510 4.361030 13 O 4.453776 3.694504 3.334390 3.930974 4.670856 14 C 4.213679 3.776538 2.482944 1.347849 2.439913 15 H 4.869726 4.657441 3.481906 2.139549 2.696594 16 H 4.923585 4.226093 2.779643 2.152180 3.455402 17 C 3.680118 2.446099 1.351991 2.487546 3.782656 18 H 4.604364 3.453797 2.151198 2.784953 4.230698 19 H 4.040962 2.697539 2.138920 3.483889 4.660251 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 H 2.131169 4.305374 5.011210 0.000000 10 H 1.088300 2.459227 4.306069 2.494848 0.000000 11 O 4.826873 5.991075 4.918150 4.253411 5.731687 12 S 4.947890 5.585069 4.143293 4.977060 5.904550 13 O 4.900487 5.112728 3.828146 5.390692 5.754484 14 C 3.674704 5.301347 4.655120 2.634679 4.572206 15 H 4.039614 5.929763 5.608059 2.429741 4.759360 16 H 4.606909 6.007780 4.931803 3.716685 5.565352 17 C 4.224568 4.577605 2.643269 4.658524 5.310650 18 H 4.929376 5.562181 3.717008 4.935061 6.012418 19 H 4.876304 4.760037 2.434065 5.609391 5.934422 11 12 13 14 15 11 O 0.000000 12 S 1.420792 0.000000 13 O 2.612278 1.414426 0.000000 14 C 2.468868 3.359728 4.367390 0.000000 15 H 2.966726 4.112160 5.105935 1.081752 0.000000 16 H 2.309087 3.153301 4.384037 1.082321 1.800874 17 C 3.084529 2.581152 3.230100 2.937956 4.017354 18 H 2.871459 2.675198 3.700559 2.713074 3.738587 19 H 3.870204 3.025050 3.376018 4.018623 5.097303 16 17 18 19 16 H 0.000000 17 C 2.704472 0.000000 18 H 2.101470 1.081421 0.000000 19 H 3.731210 1.081002 1.801994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712518 0.7714568 0.6632146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0377336386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947958023733E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.000123317 -0.000189744 -0.000350919 2 6 -0.000061579 0.000066193 -0.000016947 3 6 -0.000544185 0.000326682 0.000446901 4 6 -0.000812843 0.000338155 0.000512399 5 6 -0.000748630 0.000094898 0.000364824 6 6 -0.000206563 -0.000165451 -0.000139484 7 1 0.000047726 -0.000028569 -0.000062926 8 1 0.000014005 0.000007524 -0.000011153 9 1 -0.000090447 0.000007424 0.000048785 10 1 -0.000002059 -0.000031300 -0.000031104 11 8 0.002813893 -0.000386110 -0.000773089 12 16 0.002080720 -0.000913583 -0.002396099 13 8 0.000409523 -0.000699312 -0.000412499 14 6 -0.001441720 0.000688915 0.001093980 15 1 -0.000191265 0.000051920 0.000190765 16 1 -0.000093498 0.000052594 0.000031936 17 6 -0.001108111 0.000647108 0.001291548 18 1 -0.000081508 0.000059456 0.000059511 19 1 -0.000106776 0.000073201 0.000153569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813893 RMS 0.000728360 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574838 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65710 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550290 -1.177434 -0.229824 2 6 0 -1.476622 -1.394322 0.556089 3 6 0 -0.559690 -0.310075 0.938793 4 6 0 -0.853588 1.043664 0.409971 5 6 0 -2.026605 1.188864 -0.464148 6 6 0 -2.831270 0.149300 -0.760765 7 1 0 -3.235719 -1.980212 -0.500271 8 1 0 -1.247922 -2.386212 0.945950 9 1 0 -2.214641 2.186671 -0.862153 10 1 0 -3.702504 0.258748 -1.403749 11 8 0 1.911423 1.108917 -0.497404 12 16 0 2.088229 -0.292075 -0.353192 13 8 0 1.800511 -1.417848 -1.158379 14 6 0 -0.067948 2.108508 0.662922 15 1 0 -0.235765 3.083472 0.225591 16 1 0 0.802731 2.084269 1.305236 17 6 0 0.519928 -0.575214 1.706772 18 1 0 1.160705 0.186194 2.129626 19 1 0 0.751024 -1.567445 2.067858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867300 2.520575 1.482781 0.000000 5 C 2.434855 2.831292 2.523272 1.470080 0.000000 6 C 1.456389 2.439661 2.873952 2.466118 1.347650 7 H 1.089682 2.133913 3.467188 3.955618 3.392094 8 H 2.130669 1.090019 2.187249 3.493827 3.921211 9 H 3.439433 3.921682 3.495141 2.185688 1.090589 10 H 2.183647 3.395314 3.960852 3.467275 2.134620 11 O 5.020546 4.342223 3.191019 2.910820 3.938980 12 S 4.723869 3.840560 2.946358 3.319775 4.374626 13 O 4.455276 3.698588 3.346018 3.944998 4.682277 14 C 4.213838 3.776982 2.483438 1.347259 2.439748 15 H 4.870292 4.658282 3.482778 2.139279 2.696737 16 H 4.923196 4.225786 2.779092 2.151220 3.455085 17 C 3.679581 2.445654 1.351172 2.487771 3.782816 18 H 4.604125 3.453917 2.150378 2.783854 4.229888 19 H 4.041055 2.697745 2.138630 3.484431 4.660850 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131054 4.305400 5.011491 0.000000 10 H 1.088327 2.459086 4.306028 2.494784 0.000000 11 O 4.845964 6.002982 4.927542 4.280070 5.749820 12 S 4.956047 5.587116 4.147660 4.991785 5.910979 13 O 4.905859 5.110086 3.828692 5.403865 5.757982 14 C 3.674416 5.301455 4.655637 2.634436 4.571952 15 H 4.039667 5.930219 5.608995 2.429690 4.759422 16 H 4.606347 6.007407 4.931477 3.716530 5.564914 17 C 4.224239 4.577111 2.642699 4.658890 5.310346 18 H 4.928650 5.562213 3.717506 4.934127 6.011723 19 H 4.876593 4.760229 2.434100 5.610127 5.934724 11 12 13 14 15 11 O 0.000000 12 S 1.419450 0.000000 13 O 2.614140 1.413673 0.000000 14 C 2.502688 3.382956 4.386737 0.000000 15 H 3.005329 4.138871 5.130660 1.081653 0.000000 16 H 2.330240 3.170158 4.396565 1.082237 1.800698 17 C 3.103377 2.604456 3.249464 2.938978 4.018825 18 H 2.883796 2.693219 3.713930 2.712213 3.737605 19 H 3.884587 3.045680 3.395940 4.019602 5.098895 16 17 18 19 16 H 0.000000 17 C 2.704452 0.000000 18 H 2.100107 1.081269 0.000000 19 H 3.730855 1.080884 1.801917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638561 0.7671306 0.6602430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6325860089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982945148525E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128944 -0.000179329 -0.000340932 2 6 -0.000052026 0.000071287 -0.000018198 3 6 -0.000522189 0.000318478 0.000416765 4 6 -0.000782806 0.000317111 0.000482613 5 6 -0.000738823 0.000091489 0.000370360 6 6 -0.000210453 -0.000152867 -0.000113147 7 1 0.000048766 -0.000026558 -0.000061095 8 1 0.000014630 0.000008370 -0.000010733 9 1 -0.000090215 0.000006864 0.000051378 10 1 -0.000004363 -0.000028985 -0.000026053 11 8 0.002599069 -0.000379800 -0.000666566 12 16 0.001936194 -0.000885372 -0.002113826 13 8 0.000378078 -0.000615659 -0.000416235 14 6 -0.001298850 0.000610561 0.000945765 15 1 -0.000166883 0.000045108 0.000159673 16 1 -0.000087475 0.000049319 0.000033758 17 6 -0.000983469 0.000622141 0.001118244 18 1 -0.000076571 0.000059153 0.000056892 19 1 -0.000091558 0.000068690 0.000131338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599069 RMS 0.000664476 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006075088 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92282 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548973 -1.179221 -0.233034 2 6 0 -1.477174 -1.393702 0.555823 3 6 0 -0.564383 -0.307096 0.942860 4 6 0 -0.860845 1.046969 0.414553 5 6 0 -2.033766 1.189819 -0.460577 6 6 0 -2.833419 0.147875 -0.761790 7 1 0 -3.230605 -1.983846 -0.507460 8 1 0 -1.246222 -2.385464 0.944724 9 1 0 -2.225030 2.187956 -0.856197 10 1 0 -3.703507 0.255411 -1.406688 11 8 0 1.929716 1.106179 -0.501916 12 16 0 2.095072 -0.295272 -0.360433 13 8 0 1.803168 -1.422077 -1.161443 14 6 0 -0.080263 2.113919 0.671610 15 1 0 -0.254147 3.090874 0.241381 16 1 0 0.794313 2.088796 1.308460 17 6 0 0.510643 -0.569273 1.717022 18 1 0 1.153069 0.193364 2.134793 19 1 0 0.741717 -1.560105 2.081618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867938 2.521249 1.483405 0.000000 5 C 2.435070 2.831510 2.523782 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 1.089657 2.133860 3.467515 3.956224 3.392163 8 H 2.130563 1.090034 2.187355 3.494452 3.921447 9 H 3.439644 3.921908 3.495659 2.185785 1.090584 10 H 2.183708 3.395229 3.961173 3.467595 2.134544 11 O 5.035276 4.356044 3.210180 2.937797 3.964581 12 S 4.729138 3.847988 2.961656 3.337613 4.388944 13 O 4.456686 3.702762 3.358060 3.959409 4.694175 14 C 4.213986 3.777323 2.483799 1.346762 2.439669 15 H 4.870832 4.658980 3.483463 2.139069 2.696999 16 H 4.922773 4.225389 2.778492 2.150353 3.454806 17 C 3.679131 2.445298 1.350461 2.487900 3.782904 18 H 4.603880 3.453999 2.149606 2.782753 4.229041 19 H 4.041204 2.698003 2.138387 3.484846 4.661346 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 0.000000 9 H 2.130958 4.305430 5.011741 0.000000 10 H 1.088352 2.458966 4.305997 2.494728 0.000000 11 O 4.865526 6.014748 4.936691 4.307861 5.768503 12 S 4.964624 5.588893 4.151696 5.007542 5.917890 13 O 4.911457 5.107068 3.829208 5.417738 5.761734 14 C 3.674212 5.301559 4.656017 2.634331 4.571791 15 H 4.039832 5.930670 5.609739 2.429880 4.759629 16 H 4.605817 6.006991 4.931033 3.716449 5.564505 17 C 4.223927 4.576710 2.642265 4.659149 5.310059 18 H 4.927916 5.562225 3.717959 4.933150 6.011013 19 H 4.876860 4.760486 2.434265 5.610731 5.935014 11 12 13 14 15 11 O 0.000000 12 S 1.418247 0.000000 13 O 2.615926 1.412981 0.000000 14 C 2.536281 3.406082 4.405753 0.000000 15 H 3.043150 4.164972 5.154337 1.081561 0.000000 16 H 2.352050 3.187626 4.409585 1.082170 1.800578 17 C 3.121633 2.627034 3.268555 2.939655 4.019838 18 H 2.896316 2.711510 3.727928 2.711188 3.736419 19 H 3.898085 3.065124 3.415139 4.020227 5.099982 16 17 18 19 16 H 0.000000 17 C 2.704205 0.000000 18 H 2.098617 1.081138 0.000000 19 H 3.730284 1.080775 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567853 0.7627727 0.6572024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2304827819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101476503845E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129914 -0.000166982 -0.000324414 2 6 -0.000040348 0.000073761 -0.000023052 3 6 -0.000493158 0.000306336 0.000381285 4 6 -0.000745688 0.000296047 0.000448023 5 6 -0.000721745 0.000086692 0.000368588 6 6 -0.000213804 -0.000139430 -0.000085513 7 1 0.000048726 -0.000024077 -0.000058024 8 1 0.000015410 0.000008929 -0.000010891 9 1 -0.000088830 0.000005849 0.000052613 10 1 -0.000006701 -0.000026625 -0.000020901 11 8 0.002391339 -0.000374105 -0.000571089 12 16 0.001792944 -0.000853155 -0.001842485 13 8 0.000346207 -0.000534608 -0.000416579 14 6 -0.001169836 0.000544624 0.000810257 15 1 -0.000146119 0.000039570 0.000132773 16 1 -0.000081423 0.000046478 0.000033352 17 6 -0.000867887 0.000589525 0.000961310 18 1 -0.000071256 0.000057617 0.000053600 19 1 -0.000077745 0.000063553 0.000111147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391339 RMS 0.000603667 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744735 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18854 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547550 -1.181041 -0.236378 2 6 0 -1.477626 -1.393001 0.555476 3 6 0 -0.569248 -0.303931 0.946918 4 6 0 -0.868448 1.050348 0.419212 5 6 0 -2.041412 1.190838 -0.456674 6 6 0 -2.835843 0.146419 -0.762625 7 1 0 -3.225122 -1.987631 -0.514966 8 1 0 -1.244240 -2.384623 0.943317 9 1 0 -2.236245 2.189347 -0.849586 10 1 0 -3.704904 0.252025 -1.409264 11 8 0 1.948246 1.103257 -0.506167 12 16 0 2.102046 -0.298686 -0.367355 13 8 0 1.805843 -1.426105 -1.164805 14 6 0 -0.092481 2.119274 0.679792 15 1 0 -0.271957 3.097893 0.255901 16 1 0 0.785502 2.093593 1.311821 17 6 0 0.501646 -0.563096 1.726722 18 1 0 1.145146 0.200855 2.140128 19 1 0 0.733018 -1.552600 2.094421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868497 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470631 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 1.089634 2.133817 3.467797 3.956756 3.392231 8 H 2.130470 1.090047 2.187443 3.494987 3.921655 9 H 3.439832 3.922106 3.496103 2.185871 1.090578 10 H 2.183760 3.395156 3.961442 3.467871 2.134480 11 O 5.050047 4.369781 3.229460 2.965281 3.990926 12 S 4.734389 3.855281 2.977105 3.355952 4.403964 13 O 4.458033 3.706971 3.370417 3.974137 4.706507 14 C 4.214120 3.777586 2.484066 1.346339 2.439647 15 H 4.871338 4.659561 3.484004 2.138904 2.697330 16 H 4.922334 4.224943 2.777880 2.149572 3.454559 17 C 3.678751 2.445011 1.349843 2.487960 3.782941 18 H 4.603630 3.454045 2.148884 2.781682 4.228191 19 H 4.041386 2.698290 2.138185 3.485163 4.661759 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130876 4.305461 5.011963 0.000000 10 H 1.088376 2.458865 4.305974 2.494677 0.000000 11 O 4.885572 6.026392 4.945531 4.336760 5.787770 12 S 4.973641 5.590442 4.155313 5.024303 5.925329 13 O 4.917299 5.103745 3.829614 5.432249 5.765779 14 C 3.674065 5.301656 4.656295 2.634318 4.571693 15 H 4.040062 5.931102 5.610334 2.430223 4.759923 16 H 4.605318 6.006550 4.930523 3.716423 5.564119 17 C 4.223635 4.576381 2.641932 4.659329 5.309792 18 H 4.927191 5.562215 3.718362 4.932169 6.010307 19 H 4.877104 4.760780 2.434513 5.611227 5.935287 11 12 13 14 15 11 O 0.000000 12 S 1.417169 0.000000 13 O 2.617586 1.412351 0.000000 14 C 2.569700 3.429140 4.424464 0.000000 15 H 3.080360 4.190595 5.177085 1.081476 0.000000 16 H 2.374409 3.205608 4.423013 1.082116 1.800501 17 C 3.139295 2.648839 3.287346 2.940094 4.020523 18 H 2.908982 2.729958 3.742472 2.710099 3.735147 19 H 3.910680 3.083323 3.433586 4.020607 5.100707 16 17 18 19 16 H 0.000000 17 C 2.703832 0.000000 18 H 2.097115 1.081025 0.000000 19 H 3.729603 1.080673 1.801816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500557 0.7583926 0.6540940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8319385029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104363003455E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126596 -0.000153348 -0.000302991 2 6 -0.000027074 0.000074126 -0.000030907 3 6 -0.000459152 0.000291465 0.000342239 4 6 -0.000703837 0.000275396 0.000410271 5 6 -0.000698928 0.000080844 0.000360674 6 6 -0.000217041 -0.000125895 -0.000057505 7 1 0.000047703 -0.000021322 -0.000054012 8 1 0.000016347 0.000009272 -0.000011576 9 1 -0.000086480 0.000004486 0.000052672 10 1 -0.000009066 -0.000024313 -0.000015782 11 8 0.002195004 -0.000368096 -0.000485790 12 16 0.001654203 -0.000817851 -0.001590222 13 8 0.000315257 -0.000459207 -0.000413127 14 6 -0.001054855 0.000489019 0.000689476 15 1 -0.000128647 0.000034978 0.000110076 16 1 -0.000075547 0.000043957 0.000031504 17 6 -0.000763052 0.000552947 0.000821787 18 1 -0.000065885 0.000055262 0.000049921 19 1 -0.000065546 0.000058280 0.000093292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195004 RMS 0.000547075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575393 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45427 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546051 -1.182878 -0.239802 2 6 0 -1.477943 -1.392229 0.554998 3 6 0 -0.574226 -0.300601 0.950901 4 6 0 -0.876352 1.053798 0.423892 5 6 0 -2.049523 1.191909 -0.452471 6 6 0 -2.838575 0.144946 -0.763222 7 1 0 -3.219348 -1.991528 -0.522668 8 1 0 -1.241916 -2.383708 0.941638 9 1 0 -2.248245 2.190815 -0.842395 10 1 0 -3.706761 0.248608 -1.411386 11 8 0 1.967005 1.100138 -0.510145 12 16 0 2.109140 -0.302316 -0.373923 13 8 0 1.808528 -1.429908 -1.168465 14 6 0 -0.104641 2.124615 0.687463 15 1 0 -0.289336 3.104613 0.269238 16 1 0 0.776348 2.098681 1.315210 17 6 0 0.492944 -0.556719 1.735867 18 1 0 1.136983 0.208623 2.145587 19 1 0 0.724926 -1.544973 2.106261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868989 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468042 3.957223 3.392298 8 H 2.130390 1.090060 2.187518 3.495446 3.921837 9 H 3.440001 3.922279 3.496484 2.185950 1.090571 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 O 5.064871 4.383388 3.248781 2.993201 4.017989 12 S 4.739639 3.862378 2.992593 3.374717 4.419655 13 O 4.459350 3.711151 3.382982 3.989108 4.719230 14 C 4.214239 3.777790 2.484266 1.345978 2.439662 15 H 4.871803 4.660046 3.484438 2.138773 2.697695 16 H 4.921893 4.224477 2.777287 2.148871 3.454342 17 C 3.678428 2.444774 1.349303 2.487974 3.782943 18 H 4.603379 3.454061 2.148213 2.780660 4.227360 19 H 4.041586 2.698588 2.138016 3.485408 4.662102 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012158 0.000000 10 H 1.088398 2.458780 4.305957 2.494631 0.000000 11 O 4.906122 6.037947 4.953991 4.366726 5.807663 12 S 4.983119 5.591810 4.158421 5.042020 5.933342 13 O 4.923409 5.100197 3.829815 5.447326 5.770168 14 C 3.673958 5.301740 4.656498 2.634366 4.571634 15 H 4.040324 5.931504 5.610811 2.430654 4.760258 16 H 4.604848 6.006097 4.929986 3.716438 5.563755 17 C 4.223363 4.576108 2.641671 4.659452 5.309545 18 H 4.926488 5.562182 3.718715 4.931216 6.009618 19 H 4.877325 4.761090 2.434808 5.611633 5.935539 11 12 13 14 15 11 O 0.000000 12 S 1.416205 0.000000 13 O 2.619090 1.411782 0.000000 14 C 2.602986 3.452153 4.442895 0.000000 15 H 3.117119 4.215864 5.199029 1.081397 0.000000 16 H 2.397222 3.224018 4.436776 1.082073 1.800455 17 C 3.156359 2.669836 3.305808 2.940376 4.020984 18 H 2.921754 2.748469 3.757486 2.709019 3.733876 19 H 3.922366 3.100252 3.451271 4.020827 5.101179 16 17 18 19 16 H 0.000000 17 C 2.703409 0.000000 18 H 2.095687 1.080928 0.000000 19 H 3.728890 1.080580 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436839 0.7539995 0.6509197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4374839245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106978210497E-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119633 -0.000139040 -0.000278360 2 6 -0.000012835 0.000072888 -0.000040867 3 6 -0.000422249 0.000274846 0.000301475 4 6 -0.000659303 0.000255439 0.000370986 5 6 -0.000671796 0.000074344 0.000347942 6 6 -0.000220321 -0.000112872 -0.000029986 7 1 0.000045858 -0.000018479 -0.000049412 8 1 0.000017388 0.000009487 -0.000012680 9 1 -0.000083357 0.000002908 0.000051763 10 1 -0.000011406 -0.000022119 -0.000010834 11 8 0.002012278 -0.000361255 -0.000409556 12 16 0.001521918 -0.000780165 -0.001361840 13 8 0.000286170 -0.000391081 -0.000405698 14 6 -0.000952973 0.000441635 0.000583808 15 1 -0.000113977 0.000031075 0.000091261 16 1 -0.000069974 0.000041640 0.000028840 17 6 -0.000669395 0.000515130 0.000699293 18 1 -0.000060679 0.000052418 0.000046051 19 1 -0.000054980 0.000053201 0.000077812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012278 RMS 0.000495233 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556829 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71999 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544514 -1.184715 -0.243250 2 6 0 -1.478092 -1.391397 0.554341 3 6 0 -0.579258 -0.297127 0.954742 4 6 0 -0.884513 1.057311 0.428539 5 6 0 -2.058076 1.193018 -0.448005 6 6 0 -2.841647 0.143468 -0.763533 7 1 0 -3.213368 -1.995498 -0.530447 8 1 0 -1.239187 -2.382739 0.939594 9 1 0 -2.260977 2.192329 -0.834703 10 1 0 -3.709144 0.245176 -1.412963 11 8 0 1.985985 1.096813 -0.513832 12 16 0 2.116339 -0.306157 -0.380113 13 8 0 1.811218 -1.433476 -1.172412 14 6 0 -0.116773 2.129970 0.694626 15 1 0 -0.306403 3.111104 0.281490 16 1 0 0.766894 2.104072 1.318540 17 6 0 0.484538 -0.550174 1.744457 18 1 0 1.128621 0.216639 2.151129 19 1 0 0.717430 -1.537254 2.117152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869422 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524902 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 1.089594 2.133748 3.468253 3.957633 3.392363 8 H 2.130319 1.090071 2.187582 3.495843 3.921996 9 H 3.440151 3.922429 3.496811 2.186024 1.090563 10 H 2.183845 3.395033 3.961856 3.468319 2.134379 11 O 5.079764 4.396818 3.268065 3.021486 4.045740 12 S 4.744907 3.869223 3.008017 3.393829 4.435975 13 O 4.460675 3.715240 3.395652 4.004251 4.732301 14 C 4.214342 3.777949 2.484422 1.345669 2.439701 15 H 4.872223 4.660453 3.484789 2.138668 2.698069 16 H 4.921457 4.224011 2.776730 2.148245 3.454151 17 C 3.678148 2.444575 1.348831 2.487960 3.782921 18 H 4.603126 3.454051 2.147591 2.779703 4.226565 19 H 4.041789 2.698883 2.137876 3.485599 4.662387 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305944 2.494590 0.000000 11 O 4.927195 6.049456 4.962002 4.397704 5.828225 12 S 4.993075 5.593053 4.160935 5.060631 5.941969 13 O 4.929817 5.096513 3.829705 5.462901 5.774957 14 C 3.673875 5.301810 4.656648 2.634454 4.571598 15 H 4.040594 5.931869 5.611195 2.431131 4.760605 16 H 4.604408 6.005640 4.929446 3.716484 5.563409 17 C 4.223110 4.575877 2.641463 4.659532 5.309317 18 H 4.925813 5.562127 3.719019 4.930306 6.008955 19 H 4.877520 4.761400 2.435126 5.611965 5.935767 11 12 13 14 15 11 O 0.000000 12 S 1.415343 0.000000 13 O 2.620426 1.411270 0.000000 14 C 2.636166 3.475135 4.461068 0.000000 15 H 3.153561 4.240880 5.220283 1.081326 0.000000 16 H 2.420401 3.242781 4.450809 1.082038 1.800431 17 C 3.172818 2.690003 3.323917 2.940559 4.021295 18 H 2.934585 2.766964 3.772895 2.707995 3.732663 19 H 3.933144 3.115908 3.468195 4.020946 5.101483 16 17 18 19 16 H 0.000000 17 C 2.702989 0.000000 18 H 2.094386 1.080846 0.000000 19 H 3.728201 1.080494 1.801770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376857 0.7496023 0.6476819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0476633906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109347039938E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109904 -0.000124598 -0.000252165 2 6 0.000001585 0.000070514 -0.000051875 3 6 -0.000384268 0.000257331 0.000260701 4 6 -0.000613811 0.000236338 0.000331630 5 6 -0.000641643 0.000067605 0.000331821 6 6 -0.000223516 -0.000100806 -0.000003788 7 1 0.000043373 -0.000015690 -0.000044539 8 1 0.000018450 0.000009650 -0.000014065 9 1 -0.000079663 0.000001242 0.000050137 10 1 -0.000013654 -0.000020096 -0.000006165 11 8 0.001843883 -0.000353353 -0.000341327 12 16 0.001397239 -0.000740592 -0.001159367 13 8 0.000259488 -0.000330919 -0.000394465 14 6 -0.000862727 0.000400611 0.000492513 15 1 -0.000101606 0.000027679 0.000075826 16 1 -0.000064742 0.000039425 0.000025780 17 6 -0.000586581 0.000477850 0.000592664 18 1 -0.000055773 0.000049313 0.000042123 19 1 -0.000045940 0.000048496 0.000064561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843883 RMS 0.000448249 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668390 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98571 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542975 -1.186538 -0.246673 2 6 0 -1.478045 -1.390515 0.553458 3 6 0 -0.584294 -0.293529 0.958380 4 6 0 -0.892885 1.060879 0.433100 5 6 0 -2.067045 1.194154 -0.443312 6 6 0 -2.845091 0.141995 -0.763516 7 1 0 -3.207264 -1.999504 -0.538194 8 1 0 -1.236000 -2.381732 0.937101 9 1 0 -2.274383 2.193863 -0.826590 10 1 0 -3.712113 0.241745 -1.413916 11 8 0 2.005175 1.093281 -0.517203 12 16 0 2.123628 -0.310197 -0.385914 13 8 0 1.813910 -1.436805 -1.176626 14 6 0 -0.128896 2.135356 0.701292 15 1 0 -0.323254 3.117420 0.292759 16 1 0 0.757181 2.109761 1.321743 17 6 0 0.476429 -0.543482 1.752492 18 1 0 1.120096 0.224878 2.156710 19 1 0 0.710514 -1.529463 2.127119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957992 3.392426 8 H 2.130257 1.090082 2.187639 3.496186 3.922134 9 H 3.440285 3.922557 3.497090 2.186095 1.090555 10 H 2.183880 3.394980 3.962014 3.468501 2.134340 11 O 5.094746 4.410032 3.287239 3.050062 4.074139 12 S 4.750215 3.875765 3.023284 3.413208 4.452876 13 O 4.462050 3.719180 3.408330 4.019500 4.745682 14 C 4.214427 3.778072 2.484545 1.345402 2.439754 15 H 4.872597 4.660792 3.485078 2.138583 2.698436 16 H 4.921031 4.223556 2.776218 2.147686 3.453984 17 C 3.677905 2.444405 1.348416 2.487929 3.782882 18 H 4.602872 3.454019 2.147018 2.778816 4.225811 19 H 4.041989 2.699168 2.137759 3.485751 4.662621 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012476 0.000000 10 H 1.088438 2.458649 4.305932 2.494551 0.000000 11 O 4.948808 6.060963 4.969500 4.429630 5.849495 12 S 5.003523 5.594225 4.162778 5.080061 5.951244 13 O 4.936554 5.092780 3.829187 5.478907 5.780205 14 C 3.673809 5.301862 4.656755 2.634571 4.571577 15 H 4.040858 5.932192 5.611502 2.431626 4.760947 16 H 4.603995 6.005184 4.928917 3.716556 5.563084 17 C 4.222875 4.575678 2.641294 4.659581 5.309106 18 H 4.925170 5.562052 3.719280 4.929449 6.008319 19 H 4.877692 4.761703 2.435451 5.612234 5.935970 11 12 13 14 15 11 O 0.000000 12 S 1.414574 0.000000 13 O 2.621594 1.410814 0.000000 14 C 2.669252 3.498087 4.478996 0.000000 15 H 3.189790 4.265723 5.240947 1.081260 0.000000 16 H 2.443858 3.261820 4.465047 1.082010 1.800424 17 C 3.188663 2.709329 3.341648 2.940683 4.021507 18 H 2.947423 2.785376 3.788627 2.707055 3.731538 19 H 3.943016 3.130309 3.484365 4.021006 5.101674 16 17 18 19 16 H 0.000000 17 C 2.702603 0.000000 18 H 2.093241 1.080776 0.000000 19 H 3.727567 1.080416 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320757 0.7452088 0.6443838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6630236886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111493697860E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098361 -0.000110472 -0.000225808 2 6 0.000015409 0.000067430 -0.000062928 3 6 -0.000346710 0.000239558 0.000221371 4 6 -0.000568713 0.000218218 0.000293455 5 6 -0.000609649 0.000060967 0.000313701 6 6 -0.000226320 -0.000089983 0.000020362 7 1 0.000040450 -0.000013055 -0.000039670 8 1 0.000019422 0.000009840 -0.000015568 9 1 -0.000075592 -0.000000404 0.000048035 10 1 -0.000015719 -0.000018274 -0.000001869 11 8 0.001689512 -0.000344374 -0.000280249 12 16 0.001280792 -0.000699668 -0.000982806 13 8 0.000235452 -0.000278588 -0.000379837 14 6 -0.000782478 0.000364488 0.000414146 15 1 -0.000091068 0.000024659 0.000063220 16 1 -0.000059840 0.000037244 0.000022568 17 6 -0.000513815 0.000442086 0.000500345 18 1 -0.000051226 0.000046087 0.000038224 19 1 -0.000038267 0.000044241 0.000053308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689512 RMS 0.000405957 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888946 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25143 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541468 -1.188335 -0.250028 2 6 0 -1.477782 -1.389590 0.552314 3 6 0 -0.589289 -0.289826 0.961761 4 6 0 -0.901430 1.064493 0.437531 5 6 0 -2.076403 1.195305 -0.438425 6 6 0 -2.848932 0.140536 -0.763137 7 1 0 -3.201113 -2.003515 -0.545818 8 1 0 -1.232312 -2.380697 0.934090 9 1 0 -2.288406 2.195392 -0.818123 10 1 0 -3.715720 0.238325 -1.414177 11 8 0 2.024562 1.089547 -0.520233 12 16 0 2.130993 -0.314424 -0.391324 13 8 0 1.816605 -1.439898 -1.181080 14 6 0 -0.141018 2.140781 0.707468 15 1 0 -0.339959 3.123601 0.303138 16 1 0 0.747251 2.115730 1.324759 17 6 0 0.468618 -0.536664 1.759974 18 1 0 1.111440 0.233319 2.162289 19 1 0 0.704160 -1.521612 2.136193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958306 3.392485 8 H 2.130201 1.090093 2.187690 3.496482 3.922255 9 H 3.440404 3.922666 3.497327 2.186162 1.090546 10 H 2.183911 3.394932 3.962145 3.468660 2.134306 11 O 5.109833 4.422996 3.306236 3.078858 4.103144 12 S 4.755584 3.881969 3.038318 3.432783 4.470311 13 O 4.463513 3.722925 3.420930 4.034797 4.759343 14 C 4.214496 3.778165 2.484645 1.345172 2.439818 15 H 4.872927 4.661075 3.485316 2.138512 2.698792 16 H 4.920617 4.223116 2.775753 2.147189 3.453842 17 C 3.677690 2.444257 1.348050 2.487888 3.782830 18 H 4.602620 3.453971 2.146492 2.778000 4.225100 19 H 4.042181 2.699439 2.137662 3.485873 4.662813 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130645 4.305578 5.012602 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 O 4.970973 6.072509 4.976432 4.462435 5.871504 12 S 5.014468 5.595377 4.163895 5.100237 5.961192 13 O 4.943651 5.089078 3.828177 5.495288 5.785964 14 C 3.673753 5.301895 4.656828 2.634708 4.571565 15 H 4.041109 5.932473 5.611745 2.432127 4.761275 16 H 4.603611 6.004732 4.928402 3.716652 5.562780 17 C 4.222656 4.575505 2.641156 4.659602 5.308910 18 H 4.924558 5.561958 3.719506 4.928645 6.007712 19 H 4.877839 4.761992 2.435775 5.612446 5.936147 11 12 13 14 15 11 O 0.000000 12 S 1.413888 0.000000 13 O 2.622606 1.410407 0.000000 14 C 2.702237 3.520996 4.496684 0.000000 15 H 3.225876 4.290442 5.261102 1.081201 0.000000 16 H 2.467503 3.281056 4.479424 1.081987 1.800427 17 C 3.203883 2.727813 3.358973 2.940771 4.021654 18 H 2.960209 2.803649 3.804606 2.706209 3.730513 19 H 3.951988 3.143484 3.499787 4.021033 5.101791 16 17 18 19 16 H 0.000000 17 C 2.702266 0.000000 18 H 2.092263 1.080718 0.000000 19 H 3.727002 1.080344 1.801760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268666 0.7408262 0.6410295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2840974071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113440823367E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085929 -0.000097002 -0.000200376 2 6 0.000027932 0.000063986 -0.000073197 3 6 -0.000310728 0.000222015 0.000184598 4 6 -0.000525009 0.000201117 0.000257407 5 6 -0.000576839 0.000054672 0.000294808 6 6 -0.000228335 -0.000080508 0.000041896 7 1 0.000037278 -0.000010635 -0.000035007 8 1 0.000020204 0.000010111 -0.000017052 9 1 -0.000071318 -0.000001962 0.000045682 10 1 -0.000017517 -0.000016666 0.000001996 11 8 0.001548227 -0.000334437 -0.000225650 12 16 0.001172858 -0.000657891 -0.000830742 13 8 0.000214071 -0.000233505 -0.000362445 14 6 -0.000710614 0.000332179 0.000346945 15 1 -0.000081972 0.000021930 0.000052908 16 1 -0.000055235 0.000035066 0.000019335 17 6 -0.000450094 0.000408270 0.000420684 18 1 -0.000047054 0.000042823 0.000034418 19 1 -0.000031784 0.000040434 0.000043794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548227 RMS 0.000368024 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209938 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51716 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540025 -1.190094 -0.253283 2 6 0 -1.477289 -1.388628 0.550883 3 6 0 -0.594209 -0.286035 0.964846 4 6 0 -0.910110 1.068143 0.441795 5 6 0 -2.086127 1.196462 -0.433368 6 6 0 -2.853188 0.139095 -0.762370 7 1 0 -3.194981 -2.007505 -0.553250 8 1 0 -1.228100 -2.379643 0.930512 9 1 0 -2.302994 2.196899 -0.809355 10 1 0 -3.720000 0.234928 -1.413697 11 8 0 2.044127 1.085619 -0.522892 12 16 0 2.138419 -0.318819 -0.396350 13 8 0 1.819305 -1.442762 -1.185746 14 6 0 -0.153138 2.146245 0.713161 15 1 0 -0.356564 3.129671 0.312705 16 1 0 0.737154 2.121955 1.327528 17 6 0 0.461101 -0.529736 1.766906 18 1 0 1.102684 0.241940 2.167822 19 1 0 0.698348 -1.513713 2.144405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467528 1.347089 7 H 1.089544 2.133678 3.468730 3.958580 3.392541 8 H 2.130152 1.090103 2.187736 3.496739 3.922359 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394887 3.962252 3.468801 2.134277 11 O 5.125038 4.435681 3.324999 3.107804 4.132711 12 S 4.761032 3.887812 3.053061 3.452489 4.488232 13 O 4.465096 3.726439 3.433382 4.050091 4.773256 14 C 4.214547 3.778232 2.484728 1.344972 2.439889 15 H 4.873215 4.661307 3.485515 2.138452 2.699131 16 H 4.920217 4.222692 2.775335 2.146747 3.453723 17 C 3.677499 2.444129 1.347727 2.487842 3.782768 18 H 4.602369 3.453912 2.146009 2.777251 4.224431 19 H 4.042362 2.699695 2.137581 3.485971 4.662966 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130604 4.305606 5.012710 0.000000 10 H 1.088473 2.458560 4.305910 2.494487 0.000000 11 O 4.993691 6.084126 4.982759 4.496050 5.894266 12 S 5.025912 5.596555 4.164253 5.121089 5.971826 13 O 4.951132 5.085474 3.826613 5.512000 5.792280 14 C 3.673705 5.301909 4.656870 2.634862 4.571560 15 H 4.041344 5.932712 5.611934 2.432626 4.761586 16 H 4.603255 6.004286 4.927903 3.716770 5.562500 17 C 4.222450 4.575354 2.641043 4.659600 5.308724 18 H 4.923975 5.561848 3.719702 4.927888 6.007130 19 H 4.877963 4.762266 2.436097 5.612609 5.936297 11 12 13 14 15 11 O 0.000000 12 S 1.413276 0.000000 13 O 2.623477 1.410046 0.000000 14 C 2.735092 3.543838 4.514128 0.000000 15 H 3.261854 4.315065 5.280806 1.081146 0.000000 16 H 2.491230 3.300405 4.493863 1.081968 1.800438 17 C 3.218465 2.745461 3.375869 2.940840 4.021758 18 H 2.972886 2.821732 3.820757 2.705458 3.729592 19 H 3.960066 3.155473 3.514468 4.021041 5.101860 16 17 18 19 16 H 0.000000 17 C 2.701985 0.000000 18 H 2.091450 1.080669 0.000000 19 H 3.726510 1.080279 1.801764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220681 0.7364608 0.6376232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9113855916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115209022623E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073395 -0.000084404 -0.000176621 2 6 0.000038615 0.000060444 -0.000082100 3 6 -0.000277099 0.000205033 0.000151113 4 6 -0.000483365 0.000185042 0.000224107 5 6 -0.000544047 0.000048858 0.000276102 6 6 -0.000229212 -0.000072362 0.000060498 7 1 0.000034027 -0.000008451 -0.000030692 8 1 0.000020717 0.000010495 -0.000018404 9 1 -0.000066980 -0.000003395 0.000043265 10 1 -0.000018968 -0.000015271 0.000005386 11 8 0.001418760 -0.000323702 -0.000176998 12 16 0.001073457 -0.000615759 -0.000700912 13 8 0.000195211 -0.000194843 -0.000343021 14 6 -0.000645702 0.000302895 0.000289134 15 1 -0.000073996 0.000019436 0.000044411 16 1 -0.000050875 0.000032872 0.000016116 17 6 -0.000394378 0.000376502 0.000352103 18 1 -0.000043239 0.000039571 0.000030748 19 1 -0.000026321 0.000037040 0.000035764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418760 RMS 0.000334032 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623238 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78288 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538670 -1.191810 -0.256416 2 6 0 -1.476566 -1.387633 0.549150 3 6 0 -0.599028 -0.282172 0.967608 4 6 0 -0.918897 1.071818 0.445865 5 6 0 -2.096195 1.197618 -0.428154 6 6 0 -2.857868 0.137678 -0.761199 7 1 0 -3.188922 -2.011454 -0.560442 8 1 0 -1.223358 -2.378571 0.926340 9 1 0 -2.318104 2.198369 -0.800315 10 1 0 -3.724976 0.231557 -1.412446 11 8 0 2.063846 1.081506 -0.525155 12 16 0 2.145895 -0.323364 -0.401005 13 8 0 1.822014 -1.445405 -1.190592 14 6 0 -0.165242 2.151738 0.718369 15 1 0 -0.373090 3.135647 0.321518 16 1 0 0.726950 2.128400 1.329984 17 6 0 0.453876 -0.522716 1.773294 18 1 0 1.093859 0.250719 2.173268 19 1 0 0.693055 -1.505776 2.151788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 1.089530 2.133661 3.468847 3.958817 3.392594 8 H 2.130108 1.090112 2.187779 3.496961 3.922451 9 H 3.440609 3.922837 3.497694 2.186290 1.090528 10 H 2.183964 3.394846 3.962338 3.468924 2.134252 11 O 5.140363 4.448066 3.343479 3.136834 4.162791 12 S 4.766577 3.893287 3.067474 3.472273 4.506601 13 O 4.466829 3.729701 3.445632 4.065342 4.787405 14 C 4.214580 3.778274 2.484796 1.344798 2.439967 15 H 4.873461 4.661495 3.485680 2.138400 2.699454 16 H 4.919830 4.222283 2.774958 2.146356 3.453628 17 C 3.677328 2.444016 1.347441 2.487793 3.782695 18 H 4.602121 3.453844 2.145566 2.776565 4.223797 19 H 4.042532 2.699937 2.137514 3.486051 4.663084 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442517 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 O 5.016951 6.095836 4.988454 4.530406 5.917782 12 S 5.037852 5.597798 4.163843 5.142556 5.983149 13 O 4.959015 5.082026 3.824460 5.529014 5.799183 14 C 3.673663 5.301902 4.656883 2.635032 4.571562 15 H 4.041562 5.932909 5.612073 2.433122 4.761881 16 H 4.602928 6.003845 4.927415 3.716910 5.562245 17 C 4.222254 4.575220 2.640954 4.659576 5.308546 18 H 4.923416 5.561727 3.719877 4.927173 6.006570 19 H 4.878062 4.762525 2.436417 5.612725 5.936420 11 12 13 14 15 11 O 0.000000 12 S 1.412730 0.000000 13 O 2.624227 1.409724 0.000000 14 C 2.767775 3.566579 4.531309 0.000000 15 H 3.297727 4.339595 5.300094 1.081095 0.000000 16 H 2.514919 3.319771 4.508277 1.081953 1.800454 17 C 3.232399 2.762291 3.392312 2.940898 4.021834 18 H 2.985392 2.839583 3.837004 2.704800 3.728770 19 H 3.967256 3.166322 3.528413 4.021042 5.101898 16 17 18 19 16 H 0.000000 17 C 2.701761 0.000000 18 H 2.090799 1.080629 0.000000 19 H 3.726090 1.080218 1.801771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176878 0.7321176 0.6341698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5453423051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816678313E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061339 -0.000072777 -0.000154976 2 6 0.000047153 0.000056978 -0.000089308 3 6 -0.000246290 0.000188798 0.000121289 4 6 -0.000444160 0.000169949 0.000193869 5 6 -0.000511892 0.000043580 0.000258249 6 6 -0.000228714 -0.000065432 0.000076076 7 1 0.000030832 -0.000006499 -0.000026799 8 1 0.000020913 0.000011002 -0.000019556 9 1 -0.000062681 -0.000004703 0.000040922 10 1 -0.000020028 -0.000014073 0.000008301 11 8 0.001299753 -0.000312328 -0.000133818 12 16 0.000982404 -0.000573753 -0.000590681 13 8 0.000178653 -0.000161691 -0.000322296 14 6 -0.000586511 0.000276059 0.000239041 15 1 -0.000066894 0.000017138 0.000037346 16 1 -0.000046723 0.000030664 0.000012928 17 6 -0.000345674 0.000346719 0.000293161 18 1 -0.000039751 0.000036365 0.000027259 19 1 -0.000021728 0.000034004 0.000028994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299753 RMS 0.000303539 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143272 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04860 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537422 -1.193475 -0.259414 2 6 0 -1.475617 -1.386605 0.547108 3 6 0 -0.603730 -0.278252 0.970029 4 6 0 -0.927764 1.075510 0.449724 5 6 0 -2.106591 1.198768 -0.422790 6 6 0 -2.862979 0.136285 -0.759615 7 1 0 -3.182977 -2.015345 -0.567369 8 1 0 -1.218097 -2.377479 0.921564 9 1 0 -2.333706 2.199797 -0.791017 10 1 0 -3.730656 0.228217 -1.410407 11 8 0 2.083689 1.077219 -0.526997 12 16 0 2.153416 -0.328040 -0.405306 13 8 0 1.824740 -1.447835 -1.195589 14 6 0 -0.177306 2.157250 0.723081 15 1 0 -0.389538 3.141532 0.329617 16 1 0 0.716707 2.135026 1.332049 17 6 0 0.446936 -0.515623 1.779144 18 1 0 1.084994 0.259629 2.178588 19 1 0 0.688258 -1.497814 2.158373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130069 1.090122 2.187819 3.497151 3.922532 9 H 3.440697 3.922904 3.497831 2.186351 1.090518 10 H 2.183987 3.394807 3.962405 3.469034 2.134232 11 O 5.155805 4.460134 3.361637 3.165887 4.193337 12 S 4.772235 3.898402 3.081538 3.492091 4.525385 13 O 4.468734 3.732707 3.457642 4.080515 4.801780 14 C 4.214595 3.778292 2.484852 1.344646 2.440051 15 H 4.873669 4.661641 3.485818 2.138354 2.699762 16 H 4.919454 4.221884 2.774620 2.146009 3.453556 17 C 3.677172 2.443918 1.347186 2.487742 3.782612 18 H 4.601877 3.453773 2.145162 2.775937 4.223194 19 H 4.042689 2.700167 2.137458 3.486116 4.663169 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491750 0.000000 9 H 2.130538 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494441 0.000000 11 O 5.040733 6.107647 4.993502 4.565443 5.942039 12 S 5.050282 5.599139 4.162677 5.164591 5.995161 13 O 4.967315 5.078775 3.821705 5.546311 5.806696 14 C 3.673626 5.301874 4.656867 2.635217 4.571568 15 H 4.041762 5.933065 5.612165 2.433614 4.762159 16 H 4.602627 6.003407 4.926932 3.717072 5.562016 17 C 4.222063 4.575102 2.640887 4.659528 5.308371 18 H 4.922879 5.561597 3.720037 4.926491 6.006026 19 H 4.878137 4.762769 2.436739 5.612798 5.936512 11 12 13 14 15 11 O 0.000000 12 S 1.412241 0.000000 13 O 2.624875 1.409438 0.000000 14 C 2.800225 3.589177 4.548200 0.000000 15 H 3.333471 4.364019 5.318982 1.081049 0.000000 16 H 2.538434 3.339046 4.522564 1.081940 1.800473 17 C 3.245673 2.778324 3.408284 2.940952 4.021890 18 H 2.997671 2.857164 3.853275 2.704231 3.728042 19 H 3.973567 3.176084 3.541631 4.021039 5.101914 16 17 18 19 16 H 0.000000 17 C 2.701594 0.000000 18 H 2.090305 1.080597 0.000000 19 H 3.725741 1.080162 1.801781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137308 0.7278005 0.6306744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1863655108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118279959132E-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050130 -0.000062148 -0.000135602 2 6 0.000053452 0.000053679 -0.000094740 3 6 -0.000218480 0.000173402 0.000095189 4 6 -0.000407554 0.000155777 0.000166737 5 6 -0.000480780 0.000038834 0.000241651 6 6 -0.000226749 -0.000059556 0.000088739 7 1 0.000027781 -0.000004754 -0.000023347 8 1 0.000020782 0.000011621 -0.000020478 9 1 -0.000058487 -0.000005902 0.000038742 10 1 -0.000020688 -0.000013053 0.000010771 11 8 0.001189920 -0.000300422 -0.000095654 12 16 0.000899326 -0.000532315 -0.000497360 13 8 0.000164167 -0.000133182 -0.000300930 14 6 -0.000532044 0.000251266 0.000195246 15 1 -0.000060473 0.000015010 0.000031392 16 1 -0.000042752 0.000028447 0.000009774 17 6 -0.000303114 0.000318792 0.000242627 18 1 -0.000036560 0.000033227 0.000023959 19 1 -0.000017877 0.000031276 0.000023286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189920 RMS 0.000276114 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786459 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31432 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536298 -1.195087 -0.262273 2 6 0 -1.474456 -1.385547 0.544757 3 6 0 -0.608307 -0.274285 0.972102 4 6 0 -0.936691 1.079209 0.453360 5 6 0 -2.117304 1.199910 -0.417273 6 6 0 -2.868519 0.134919 -0.757615 7 1 0 -3.177175 -2.019167 -0.574023 8 1 0 -1.212339 -2.376365 0.916186 9 1 0 -2.349779 2.201178 -0.781453 10 1 0 -3.737040 0.224910 -1.407577 11 8 0 2.103624 1.072772 -0.528393 12 16 0 2.160978 -0.332827 -0.409269 13 8 0 1.827489 -1.450057 -1.200709 14 6 0 -0.189300 2.162763 0.727280 15 1 0 -0.405894 3.147325 0.337022 16 1 0 0.706504 2.141786 1.333636 17 6 0 0.440272 -0.508475 1.784466 18 1 0 1.076114 0.268645 2.183747 19 1 0 0.683931 -1.489839 2.164193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 1.089504 2.133634 3.469034 3.959195 3.392692 8 H 2.130036 1.090131 2.187857 3.497311 3.922604 9 H 3.440777 3.922960 3.497942 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469131 2.134215 11 O 5.171352 4.471873 3.379441 3.194902 4.224304 12 S 4.778023 3.903174 3.095247 3.511912 4.544561 13 O 4.470829 3.735459 3.469388 4.095586 4.816377 14 C 4.214590 3.778287 2.484897 1.344512 2.440140 15 H 4.873840 4.661749 3.485931 2.138312 2.700057 16 H 4.919087 4.221492 2.774317 2.145703 3.453506 17 C 3.677030 2.443833 1.346959 2.487691 3.782516 18 H 4.601635 3.453700 2.144791 2.775362 4.222614 19 H 4.042832 2.700386 2.137412 3.486169 4.663221 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130512 4.305685 5.012948 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 5.065009 6.119560 4.997896 4.601102 5.967009 12 S 5.063197 5.600604 4.160786 5.187160 6.007853 13 O 4.976040 5.075754 3.818356 5.563889 5.814833 14 C 3.673592 5.301823 4.656821 2.635416 4.571580 15 H 4.041947 5.933181 5.612213 2.434105 4.762422 16 H 4.602351 6.002971 4.926450 3.717256 5.561811 17 C 4.221875 4.574996 2.640842 4.659457 5.308194 18 H 4.922359 5.561461 3.720189 4.925833 6.005494 19 H 4.878186 4.762999 2.437066 5.612827 5.936572 11 12 13 14 15 11 O 0.000000 12 S 1.411803 0.000000 13 O 2.625438 1.409183 0.000000 14 C 2.832366 3.611581 4.564762 0.000000 15 H 3.369035 4.388307 5.337465 1.081006 0.000000 16 H 2.561619 3.358113 4.536612 1.081930 1.800493 17 C 3.258281 2.793591 3.423772 2.941006 4.021935 18 H 3.009668 2.874444 3.869502 2.703748 3.727403 19 H 3.979011 3.184816 3.554135 4.021039 5.101917 16 17 18 19 16 H 0.000000 17 C 2.701483 0.000000 18 H 2.089966 1.080572 0.000000 19 H 3.725458 1.080111 1.801793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102009 0.7235121 0.6271420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8347963766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119612973111E-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039949 -0.000052466 -0.000118478 2 6 0.000057593 0.000050574 -0.000098498 3 6 -0.000193637 0.000158855 0.000072665 4 6 -0.000373525 0.000142452 0.000142561 5 6 -0.000450947 0.000034586 0.000226488 6 6 -0.000223388 -0.000054562 0.000098772 7 1 0.000024929 -0.000003192 -0.000020327 8 1 0.000020340 0.000012332 -0.000021163 9 1 -0.000054435 -0.000007018 0.000036775 10 1 -0.000020961 -0.000012185 0.000012842 11 8 0.001088136 -0.000288075 -0.000062047 12 16 0.000823733 -0.000491838 -0.000418404 13 8 0.000151524 -0.000108515 -0.000279475 14 6 -0.000481528 0.000228205 0.000156568 15 1 -0.000054595 0.000013038 0.000026308 16 1 -0.000038947 0.000026239 0.000006644 17 6 -0.000265941 0.000292582 0.000199398 18 1 -0.000033637 0.000030180 0.000020884 19 1 -0.000014664 0.000028810 0.000018485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088136 RMS 0.000251365 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008569401 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.58004 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535309 -1.196642 -0.264994 2 6 0 -1.473099 -1.384458 0.542103 3 6 0 -0.612757 -0.270285 0.973827 4 6 0 -0.945658 1.082907 0.456765 5 6 0 -2.128326 1.201042 -0.411591 6 6 0 -2.874487 0.133581 -0.755195 7 1 0 -3.171539 -2.022911 -0.580409 8 1 0 -1.206115 -2.375223 0.910215 9 1 0 -2.366309 2.202513 -0.771600 10 1 0 -3.744124 0.221639 -1.403952 11 8 0 2.123615 1.068177 -0.529321 12 16 0 2.168581 -0.337705 -0.412913 13 8 0 1.830272 -1.452074 -1.205931 14 6 0 -0.201185 2.168259 0.730934 15 1 0 -0.422129 3.153017 0.343733 16 1 0 0.696427 2.148634 1.334642 17 6 0 0.433874 -0.501289 1.789271 18 1 0 1.067240 0.277738 2.188716 19 1 0 0.680044 -1.481865 2.169281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959341 3.392737 8 H 2.130007 1.090139 2.187895 3.497444 3.922667 9 H 3.440852 3.923009 3.498027 2.186470 1.090498 10 H 2.184028 3.394736 3.962485 3.469217 2.134201 11 O 5.186989 4.483271 3.396861 3.223821 4.255646 12 S 4.783956 3.907631 3.108606 3.531708 4.564116 13 O 4.473132 3.737975 3.480856 4.110532 4.831201 14 C 4.214566 3.778256 2.484931 1.344395 2.440235 15 H 4.873972 4.661820 3.486023 2.138274 2.700339 16 H 4.918722 4.221102 2.774044 2.145434 3.453476 17 C 3.676897 2.443760 1.346755 2.487641 3.782406 18 H 4.601396 3.453629 2.144452 2.774835 4.222053 19 H 4.042962 2.700597 2.137374 3.486211 4.663243 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305874 2.494415 0.000000 11 O 5.089746 6.131565 5.001637 4.637331 5.992660 12 S 5.076594 5.602219 4.158211 5.210240 6.021222 13 O 4.985200 5.072992 3.814436 5.581751 5.823609 14 C 3.673559 5.301747 4.656742 2.635630 4.571596 15 H 4.042115 5.933255 5.612216 2.434597 4.762671 16 H 4.602096 6.002530 4.925961 3.717461 5.561628 17 C 4.221685 4.574901 2.640820 4.659360 5.308010 18 H 4.921850 5.561320 3.720337 4.925189 6.004967 19 H 4.878208 4.763215 2.437402 5.612814 5.936597 11 12 13 14 15 11 O 0.000000 12 S 1.411410 0.000000 13 O 2.625932 1.408953 0.000000 14 C 2.864108 3.633735 4.580947 0.000000 15 H 3.404349 4.412418 5.355524 1.080967 0.000000 16 H 2.584301 3.376843 4.550298 1.081922 1.800514 17 C 3.270217 2.808128 3.438772 2.941065 4.021974 18 H 3.021332 2.891401 3.885627 2.703349 3.726850 19 H 3.983599 3.192580 3.565945 4.021045 5.101915 16 17 18 19 16 H 0.000000 17 C 2.701429 0.000000 18 H 2.089784 1.080552 0.000000 19 H 3.725240 1.080063 1.801805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071015 0.7192539 0.6235776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4909287374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120828015833E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030817 -0.000043660 -0.000103434 2 6 0.000059787 0.000047644 -0.000100794 3 6 -0.000171605 0.000145145 0.000053424 4 6 -0.000341964 0.000129907 0.000121049 5 6 -0.000422484 0.000030792 0.000212798 6 6 -0.000218802 -0.000050287 0.000106544 7 1 0.000022294 -0.000001781 -0.000017705 8 1 0.000019625 0.000013107 -0.000021639 9 1 -0.000050530 -0.000008087 0.000035039 10 1 -0.000020890 -0.000011453 0.000014577 11 8 0.000993501 -0.000275343 -0.000032538 12 16 0.000755032 -0.000452654 -0.000351547 13 8 0.000140531 -0.000087006 -0.000258340 14 6 -0.000434375 0.000206650 0.000122065 15 1 -0.000049155 0.000011207 0.000021911 16 1 -0.000035317 0.000024050 0.000003546 17 6 -0.000233509 0.000267955 0.000162534 18 1 -0.000030958 0.000027246 0.000018050 19 1 -0.000011997 0.000026567 0.000014459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993501 RMS 0.000228950 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518258 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84577 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534468 -1.198137 -0.267579 2 6 0 -1.471566 -1.383338 0.539150 3 6 0 -0.617080 -0.266264 0.975206 4 6 0 -0.954648 1.086592 0.459932 5 6 0 -2.139655 1.202163 -0.405728 6 6 0 -2.880882 0.132273 -0.752353 7 1 0 -3.166088 -2.026566 -0.586536 8 1 0 -1.199458 -2.374049 0.903662 9 1 0 -2.383292 2.203804 -0.761425 10 1 0 -3.751906 0.218407 -1.399527 11 8 0 2.143621 1.063448 -0.529756 12 16 0 2.176230 -0.342657 -0.416253 13 8 0 1.833101 -1.453888 -1.211234 14 6 0 -0.212914 2.173713 0.734006 15 1 0 -0.438201 3.158595 0.349735 16 1 0 0.686572 2.155519 1.334952 17 6 0 0.427726 -0.494086 1.793576 18 1 0 1.058388 0.286879 2.193474 19 1 0 0.676563 -1.473905 2.173672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875428 2.467942 1.346934 7 H 1.089482 2.133616 3.469170 3.959459 3.392779 8 H 2.129982 1.090147 2.187931 3.497551 3.922724 9 H 3.440922 3.923051 3.498089 2.186527 1.090488 10 H 2.184046 3.394703 3.962499 3.469292 2.134190 11 O 5.202694 4.494319 3.413871 3.252582 4.287316 12 S 4.790055 3.911806 3.121631 3.551458 4.584043 13 O 4.475662 3.740273 3.492042 4.125334 4.846260 14 C 4.214517 3.778199 2.484958 1.344291 2.440334 15 H 4.874067 4.661853 3.486097 2.138237 2.700611 16 H 4.918355 4.220708 2.773799 2.145197 3.453464 17 C 3.676771 2.443699 1.346571 2.487591 3.782280 18 H 4.601160 3.453561 2.144140 2.774351 4.221501 19 H 4.043078 2.700801 2.137342 3.486244 4.663232 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 H 2.130474 4.305739 5.013055 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 O 5.114907 6.143649 5.004724 4.674080 6.018957 12 S 5.090472 5.604008 4.154998 5.233819 6.035265 13 O 4.994808 5.070512 3.809973 5.599911 5.833037 14 C 3.673526 5.301642 4.656629 2.635860 4.571614 15 H 4.042266 5.933285 5.612174 2.435094 4.762906 16 H 4.601858 6.002079 4.925456 3.717687 5.561463 17 C 4.221489 4.574815 2.640822 4.659235 5.307813 18 H 4.921346 5.561176 3.720487 4.924550 6.004438 19 H 4.878201 4.763418 2.437754 5.612758 5.936583 11 12 13 14 15 11 O 0.000000 12 S 1.411056 0.000000 13 O 2.626369 1.408747 0.000000 14 C 2.895348 3.655575 4.596697 0.000000 15 H 3.439324 4.436300 5.373122 1.080930 0.000000 16 H 2.606290 3.395097 4.563487 1.081917 1.800535 17 C 3.281475 2.821975 3.453285 2.941132 4.022012 18 H 3.032618 2.908017 3.901600 2.703035 3.726379 19 H 3.987348 3.199443 3.577089 4.021060 5.101911 16 17 18 19 16 H 0.000000 17 C 2.701434 0.000000 18 H 2.089766 1.080536 0.000000 19 H 3.725087 1.080018 1.801817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044369 0.7150266 0.6199860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550290503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121935865710E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022661 -0.000035623 -0.000090249 2 6 0.000060305 0.000044849 -0.000101902 3 6 -0.000152124 0.000132202 0.000037095 4 6 -0.000312699 0.000118111 0.000101883 5 6 -0.000395394 0.000027415 0.000200520 6 6 -0.000213240 -0.000046623 0.000112458 7 1 0.000019875 -0.000000500 -0.000015434 8 1 0.000018677 0.000013932 -0.000021939 9 1 -0.000046773 -0.000009132 0.000033544 10 1 -0.000020519 -0.000010832 0.000016047 11 8 0.000905319 -0.000262274 -0.000006675 12 16 0.000692622 -0.000415003 -0.000294794 13 8 0.000131011 -0.000068109 -0.000237855 14 6 -0.000390165 0.000186414 0.000090983 15 1 -0.000044081 0.000009509 0.000018059 16 1 -0.000031887 0.000021901 0.000000482 17 6 -0.000205283 0.000244815 0.000131217 18 1 -0.000028506 0.000024436 0.000015468 19 1 -0.000009800 0.000024512 0.000011093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905319 RMS 0.000208590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658139 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11149 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533786 -1.199571 -0.270034 2 6 0 -1.469876 -1.382189 0.535901 3 6 0 -0.621281 -0.262233 0.976242 4 6 0 -0.963644 1.090255 0.462852 5 6 0 -2.151290 1.203273 -0.399663 6 6 0 -2.887706 0.130997 -0.749080 7 1 0 -3.160840 -2.030125 -0.592421 8 1 0 -1.192406 -2.372840 0.896532 9 1 0 -2.400727 2.205054 -0.750887 10 1 0 -3.760387 0.215219 -1.394292 11 8 0 2.163600 1.058601 -0.529673 12 16 0 2.183931 -0.347664 -0.419302 13 8 0 1.835989 -1.455493 -1.216604 14 6 0 -0.224436 2.179102 0.736444 15 1 0 -0.454057 3.164042 0.354995 16 1 0 0.677040 2.162389 1.334439 17 6 0 0.421812 -0.486884 1.797397 18 1 0 1.049568 0.296039 2.198004 19 1 0 0.673452 -1.465976 2.177402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959550 3.392818 8 H 2.129962 1.090154 2.187967 3.497633 3.922775 9 H 3.440987 3.923087 3.498129 2.186584 1.090478 10 H 2.184065 3.394672 3.962497 3.469358 2.134182 11 O 5.218447 4.505003 3.430444 3.281122 4.319271 12 S 4.796340 3.915733 3.134335 3.571139 4.604338 13 O 4.478440 3.742378 3.502944 4.139970 4.861566 14 C 4.214442 3.778112 2.484976 1.344198 2.440439 15 H 4.874121 4.661849 3.486155 2.138202 2.700874 16 H 4.917978 4.220301 2.773578 2.144989 3.453471 17 C 3.676649 2.443650 1.346405 2.487542 3.782136 18 H 4.600923 3.453497 2.143854 2.773906 4.220952 19 H 4.043179 2.701001 2.137315 3.486270 4.663188 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305863 2.494411 0.000000 11 O 5.140455 6.155796 5.007158 4.711302 6.045865 12 S 5.104838 5.605999 4.151194 5.257890 6.049989 13 O 5.004880 5.068344 3.805003 5.618386 5.843140 14 C 3.673489 5.301503 4.656476 2.636109 4.571632 15 H 4.042400 5.933266 5.612084 2.435602 4.763127 16 H 4.601632 6.001606 4.924925 3.717937 5.561313 17 C 4.221283 4.574736 2.640849 4.659078 5.307600 18 H 4.920841 5.561029 3.720644 4.923904 6.003898 19 H 4.878162 4.763610 2.438126 5.612657 5.936527 11 12 13 14 15 11 O 0.000000 12 S 1.410737 0.000000 13 O 2.626761 1.408559 0.000000 14 C 2.925968 3.677027 4.611944 0.000000 15 H 3.473852 4.459888 5.390208 1.080896 0.000000 16 H 2.627379 3.412725 4.576030 1.081914 1.800556 17 C 3.292052 2.835172 3.467319 2.941214 4.022056 18 H 3.043483 2.924282 3.917381 2.702808 3.725992 19 H 3.990274 3.205471 3.587601 4.021089 5.101913 16 17 18 19 16 H 0.000000 17 C 2.701503 0.000000 18 H 2.089924 1.080525 0.000000 19 H 3.725001 1.079976 1.801828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022134 0.7108302 0.6163719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8273635465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122946089356E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015368 -0.000028260 -0.000078676 2 6 0.000059430 0.000042150 -0.000102098 3 6 -0.000134924 0.000119974 0.000023272 4 6 -0.000285554 0.000107046 0.000084718 5 6 -0.000369629 0.000024428 0.000189574 6 6 -0.000206982 -0.000043479 0.000116926 7 1 0.000017651 0.000000672 -0.000013467 8 1 0.000017544 0.000014794 -0.000022112 9 1 -0.000043148 -0.000010182 0.000032271 10 1 -0.000019892 -0.000010316 0.000017315 11 8 0.000823094 -0.000248929 0.000015956 12 16 0.000635912 -0.000379060 -0.000246450 13 8 0.000122811 -0.000051375 -0.000218239 14 6 -0.000348602 0.000167350 0.000062748 15 1 -0.000039325 0.000007941 0.000014652 16 1 -0.000028687 0.000019796 -0.000002552 17 6 -0.000180786 0.000223064 0.000104723 18 1 -0.000026272 0.000021765 0.000013143 19 1 -0.000008009 0.000022621 0.000008295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823094 RMS 0.000190056 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012021880 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37721 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533278 -1.200940 -0.272361 2 6 0 -1.468052 -1.381013 0.532357 3 6 0 -0.625363 -0.258208 0.976936 4 6 0 -0.972625 1.093881 0.465515 5 6 0 -2.163229 1.204372 -0.393371 6 6 0 -2.894965 0.129756 -0.745363 7 1 0 -3.155816 -2.033578 -0.598075 8 1 0 -1.184991 -2.371597 0.888825 9 1 0 -2.418614 2.206265 -0.739937 10 1 0 -3.769575 0.212085 -1.388223 11 8 0 2.183505 1.053653 -0.529043 12 16 0 2.191690 -0.352708 -0.422072 13 8 0 1.838954 -1.456883 -1.222030 14 6 0 -0.235689 2.184396 0.738185 15 1 0 -0.469633 3.169337 0.359463 16 1 0 0.667940 2.169186 1.332961 17 6 0 0.416111 -0.479707 1.800751 18 1 0 1.040786 0.305186 2.202298 19 1 0 0.670669 -1.458096 2.180509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 1.089463 2.133604 3.469264 3.959615 3.392853 8 H 2.129946 1.090160 2.188004 3.497689 3.922822 9 H 3.441050 3.923120 3.498147 2.186640 1.090467 10 H 2.184082 3.394643 3.962477 3.469414 2.134177 11 O 5.234226 4.515312 3.446548 3.309369 4.351462 12 S 4.802837 3.919446 3.146735 3.590728 4.625002 13 O 4.481495 3.744319 3.513564 4.154418 4.877133 14 C 4.214335 3.777992 2.484987 1.344115 2.440549 15 H 4.874131 4.661804 3.486199 2.138168 2.701132 16 H 4.917582 4.219875 2.773378 2.144807 3.453493 17 C 3.676529 2.443613 1.346254 2.487493 3.781969 18 H 4.600683 3.453438 2.143589 2.773496 4.220397 19 H 4.043264 2.701199 2.137292 3.486289 4.663108 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458462 4.305861 2.494419 0.000000 11 O 5.166356 6.167991 5.008937 4.748946 6.073351 12 S 5.119702 5.608219 4.146846 5.282451 6.065404 13 O 5.015439 5.066520 3.799560 5.637194 5.853945 14 C 3.673446 5.301324 4.656279 2.636377 4.571648 15 H 4.042515 5.933193 5.611943 2.436127 4.763335 16 H 4.601412 6.001103 4.924359 3.718212 5.561172 17 C 4.221061 4.574663 2.640905 4.658884 5.307362 18 H 4.920326 5.560879 3.720814 4.923240 6.003339 19 H 4.878089 4.763791 2.438525 5.612506 5.936424 11 12 13 14 15 11 O 0.000000 12 S 1.410448 0.000000 13 O 2.627116 1.408388 0.000000 14 C 2.955833 3.698008 4.626608 0.000000 15 H 3.507806 4.483106 5.406719 1.080864 0.000000 16 H 2.647340 3.429563 4.587769 1.081913 1.800576 17 C 3.301941 2.847762 3.480885 2.941315 4.022110 18 H 3.053888 2.940191 3.932935 2.702674 3.725690 19 H 3.992397 3.210734 3.597522 4.021136 5.101924 16 17 18 19 16 H 0.000000 17 C 2.701644 0.000000 18 H 2.090277 1.080517 0.000000 19 H 3.724985 1.079936 1.801839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004401 0.7066648 0.6127401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5082312159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867325881E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008807 -0.000021481 -0.000068461 2 6 0.000057422 0.000039509 -0.000101659 3 6 -0.000119744 0.000108416 0.000011607 4 6 -0.000260345 0.000096730 0.000069245 5 6 -0.000345128 0.000021817 0.000179869 6 6 -0.000200300 -0.000040808 0.000120302 7 1 0.000015605 0.000001744 -0.000011767 8 1 0.000016262 0.000015690 -0.000022200 9 1 -0.000039641 -0.000011248 0.000031214 10 1 -0.000019046 -0.000009895 0.000018456 11 8 0.000746477 -0.000235355 0.000035744 12 16 0.000584355 -0.000344986 -0.000205114 13 8 0.000115807 -0.000036431 -0.000199631 14 6 -0.000309490 0.000149316 0.000036897 15 1 -0.000034851 0.000006497 0.000011607 16 1 -0.000025774 0.000017746 -0.000005555 17 6 -0.000159600 0.000202637 0.000082394 18 1 -0.000024243 0.000019235 0.000011064 19 1 -0.000006572 0.000020867 0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746477 RMS 0.000173177 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013643389 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.64293 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532963 -1.202240 -0.274562 2 6 0 -1.466114 -1.379815 0.528516 3 6 0 -0.629330 -0.254204 0.977289 4 6 0 -0.981568 1.097458 0.467903 5 6 0 -2.175474 1.205460 -0.386828 6 6 0 -2.902667 0.128558 -0.741182 7 1 0 -3.151043 -2.036914 -0.603510 8 1 0 -1.177247 -2.370320 0.880533 9 1 0 -2.436951 2.207443 -0.728523 10 1 0 -3.779485 0.209016 -1.381284 11 8 0 2.203285 1.048624 -0.527834 12 16 0 2.199514 -0.357770 -0.424566 13 8 0 1.842014 -1.458047 -1.227500 14 6 0 -0.246604 2.189564 0.739156 15 1 0 -0.484850 3.174452 0.363074 16 1 0 0.659391 2.175851 1.330365 17 6 0 0.410601 -0.472579 1.803657 18 1 0 1.032041 0.314284 2.206352 19 1 0 0.668170 -1.450286 2.183032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 1.089453 2.133600 3.469297 3.959651 3.392885 8 H 2.129935 1.090165 2.188041 3.497719 3.922864 9 H 3.441110 3.923148 3.498142 2.186696 1.090456 10 H 2.184101 3.394615 3.962439 3.469461 2.134173 11 O 5.250009 4.525228 3.462147 3.337240 4.383835 12 S 4.809571 3.922980 3.158842 3.610191 4.646034 13 O 4.484859 3.746121 3.523900 4.168647 4.892975 14 C 4.214190 3.777835 2.484992 1.344041 2.440664 15 H 4.874093 4.661716 3.486232 2.138135 2.701387 16 H 4.917155 4.219418 2.773198 2.144649 3.453530 17 C 3.676408 2.443588 1.346115 2.487446 3.781775 18 H 4.600439 3.453387 2.143344 2.773119 4.219825 19 H 4.043334 2.701399 2.137272 3.486302 4.662990 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 H 2.130449 4.305823 5.013165 0.000000 10 H 1.088584 2.458469 4.305861 2.494434 0.000000 11 O 5.192570 6.180219 5.010058 4.786954 6.101382 12 S 5.135077 5.610705 4.141999 5.307496 6.081529 13 O 5.026512 5.065084 3.793677 5.656354 5.865493 14 C 3.673393 5.301097 4.656031 2.636669 4.571661 15 H 4.042610 5.933060 5.611744 2.436676 4.763530 16 H 4.601193 6.000555 4.923744 3.718515 5.561034 17 C 4.220819 4.574594 2.640993 4.658648 5.307094 18 H 4.919794 5.560724 3.721001 4.922544 6.002749 19 H 4.877976 4.763962 2.438960 5.612300 5.936267 11 12 13 14 15 11 O 0.000000 12 S 1.410186 0.000000 13 O 2.627441 1.408232 0.000000 14 C 2.984789 3.718421 4.640595 0.000000 15 H 3.541035 4.505861 5.422570 1.080834 0.000000 16 H 2.665925 3.445432 4.598531 1.081916 1.800595 17 C 3.311136 2.859785 3.493995 2.941442 4.022181 18 H 3.063795 2.955737 3.948234 2.702641 3.725478 19 H 3.993736 3.215303 3.606896 4.021206 5.101951 16 17 18 19 16 H 0.000000 17 C 2.701866 0.000000 18 H 2.090849 1.080511 0.000000 19 H 3.725048 1.079898 1.801848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991300 0.7025306 0.6090958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1980005724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124707534047E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002863 -0.000015206 -0.000059384 2 6 0.000054498 0.000036890 -0.000100824 3 6 -0.000106325 0.000097477 0.000001746 4 6 -0.000236932 0.000087232 0.000055201 5 6 -0.000321822 0.000019587 0.000171344 6 6 -0.000193433 -0.000038585 0.000122887 7 1 0.000013703 0.000002726 -0.000010288 8 1 0.000014863 0.000016623 -0.000022245 9 1 -0.000036232 -0.000012342 0.000030360 10 1 -0.000018007 -0.000009568 0.000019528 11 8 0.000675235 -0.000221614 0.000053038 12 16 0.000537463 -0.000312889 -0.000169613 13 8 0.000109893 -0.000022989 -0.000182124 14 6 -0.000272719 0.000132170 0.000013073 15 1 -0.000030640 0.000005176 0.000008864 16 1 -0.000023204 0.000015750 -0.000008548 17 6 -0.000141357 0.000183479 0.000063659 18 1 -0.000022413 0.000016853 0.000009221 19 1 -0.000005434 0.000019230 0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675235 RMS 0.000157822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015572987 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90864 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532863 -1.203468 -0.276634 2 6 0 -1.464084 -1.378601 0.524372 3 6 0 -0.633184 -0.250241 0.977297 4 6 0 -0.990444 1.100967 0.469996 5 6 0 -2.188020 1.206536 -0.380006 6 6 0 -2.910826 0.127408 -0.736511 7 1 0 -3.146554 -2.040118 -0.608733 8 1 0 -1.169208 -2.369016 0.871641 9 1 0 -2.455733 2.208589 -0.716592 10 1 0 -3.790140 0.206028 -1.373427 11 8 0 2.222883 1.043539 -0.526012 12 16 0 2.207408 -0.362829 -0.426788 13 8 0 1.845190 -1.458968 -1.233005 14 6 0 -0.257101 2.194568 0.739269 15 1 0 -0.499616 3.179356 0.365745 16 1 0 0.651516 2.182318 1.326485 17 6 0 0.405262 -0.465528 1.806132 18 1 0 1.023331 0.323296 2.210165 19 1 0 0.665906 -1.442574 2.185006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472662 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 1.089445 2.133598 3.469320 3.959656 3.392914 8 H 2.129929 1.090169 2.188079 3.497722 3.922904 9 H 3.441169 3.923174 3.498113 2.186753 1.090445 10 H 2.184119 3.394588 3.962380 3.469499 2.134172 11 O 5.265772 4.534732 3.477201 3.364640 4.416328 12 S 4.816575 3.926366 3.170661 3.629487 4.667428 13 O 4.488572 3.747816 3.533949 4.182619 4.909104 14 C 4.214000 3.777635 2.484992 1.343973 2.440785 15 H 4.874002 4.661581 3.486255 2.138102 2.701643 16 H 4.916687 4.218921 2.773036 2.144511 3.453582 17 C 3.676282 2.443576 1.345988 2.487400 3.781548 18 H 4.600185 3.453344 2.143117 2.772770 4.219227 19 H 4.043387 2.701603 2.137254 3.486310 4.662829 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 H 2.130451 4.305854 5.013192 0.000000 10 H 1.088594 2.458481 4.305864 2.494459 0.000000 11 O 5.219059 6.192467 5.010514 4.825258 6.129926 12 S 5.150978 5.613494 4.136694 5.333016 6.098385 13 O 5.038133 5.064085 3.787389 5.675878 5.877829 14 C 3.673327 5.300812 4.655723 2.636989 4.571667 15 H 4.042684 5.932857 5.611481 2.437260 4.763712 16 H 4.600967 5.999948 4.923064 3.718851 5.560896 17 C 4.220550 4.574528 2.641116 4.658361 5.306786 18 H 4.919234 5.560563 3.721212 4.921801 6.002115 19 H 4.877820 4.764126 2.439440 5.612031 5.936050 11 12 13 14 15 11 O 0.000000 12 S 1.409948 0.000000 13 O 2.627743 1.408087 0.000000 14 C 3.012661 3.738150 4.653796 0.000000 15 H 3.573366 4.528041 5.437662 1.080806 0.000000 16 H 2.682863 3.460135 4.608124 1.081923 1.800614 17 C 3.319627 2.871273 3.506661 2.941603 4.022275 18 H 3.073164 2.970913 3.963249 2.702720 3.725363 19 H 3.994315 3.219246 3.615768 4.021306 5.101999 16 17 18 19 16 H 0.000000 17 C 2.702182 0.000000 18 H 2.091673 1.080507 0.000000 19 H 3.725199 1.079862 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983000 0.6984288 0.6054452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8971463422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125474194720E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002558 -0.000009377 -0.000051245 2 6 0.000050830 0.000034287 -0.000099793 3 6 -0.000094474 0.000087142 -0.000006600 4 6 -0.000215178 0.000078642 0.000042374 5 6 -0.000299624 0.000017736 0.000163931 6 6 -0.000186608 -0.000036791 0.000124954 7 1 0.000011930 0.000003615 -0.000009008 8 1 0.000013372 0.000017596 -0.000022284 9 1 -0.000032909 -0.000013471 0.000029706 10 1 -0.000016788 -0.000009327 0.000020589 11 8 0.000609193 -0.000207765 0.000068154 12 16 0.000494848 -0.000282847 -0.000138976 13 8 0.000104958 -0.000010834 -0.000165781 14 6 -0.000238237 0.000115763 -0.000009015 15 1 -0.000026675 0.000003973 0.000006373 16 1 -0.000021048 0.000013799 -0.000011552 17 6 -0.000125716 0.000165545 0.000048002 18 1 -0.000020766 0.000014622 0.000007592 19 1 -0.000004551 0.000017691 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609193 RMS 0.000143897 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017872081 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17434 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533005 -1.204617 -0.278573 2 6 0 -1.461986 -1.377380 0.519918 3 6 0 -0.636927 -0.246343 0.976954 4 6 0 -0.999219 1.104387 0.471767 5 6 0 -2.200860 1.207600 -0.372878 6 6 0 -2.919455 0.126316 -0.731319 7 1 0 -3.142391 -2.043175 -0.613743 8 1 0 -1.160910 -2.367693 0.862130 9 1 0 -2.474945 2.209707 -0.704091 10 1 0 -3.801565 0.203140 -1.364592 11 8 0 2.242233 1.038425 -0.523538 12 16 0 2.215373 -0.367859 -0.428734 13 8 0 1.848502 -1.459628 -1.238536 14 6 0 -0.267091 2.199365 0.738427 15 1 0 -0.513825 3.184012 0.367379 16 1 0 0.644452 2.188515 1.321142 17 6 0 0.400069 -0.458589 1.808193 18 1 0 1.014654 0.332176 2.213740 19 1 0 0.663828 -1.434992 2.186471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468066 1.346861 7 H 1.089436 2.133597 3.469333 3.959629 3.392938 8 H 2.129928 1.090172 2.188120 3.497695 3.922940 9 H 3.441227 3.923197 3.498057 2.186811 1.090433 10 H 2.184139 3.394563 3.962299 3.469526 2.134173 11 O 5.281490 4.543804 3.491657 3.391458 4.448864 12 S 4.823878 3.929636 3.182191 3.648562 4.689169 13 O 4.492679 3.749434 3.543701 4.196287 4.925526 14 C 4.213757 3.777383 2.484987 1.343911 2.440914 15 H 4.873849 4.661392 3.486269 2.138070 2.701902 16 H 4.916163 4.218370 2.772892 2.144393 3.453650 17 C 3.676149 2.443579 1.345871 2.487355 3.781282 18 H 4.599917 3.453310 2.142905 2.772446 4.218588 19 H 4.043421 2.701815 2.137237 3.486313 4.662617 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442621 2.491943 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458498 4.305872 2.494494 0.000000 11 O 5.245774 6.204722 5.010300 4.863771 6.158943 12 S 5.167419 5.616631 4.130975 5.358987 6.115996 13 O 5.050337 5.063587 3.780733 5.695774 5.891006 14 C 3.673245 5.300459 4.655345 2.637344 4.571665 15 H 4.042734 5.932575 5.611143 2.437890 4.763881 16 H 4.600727 5.999263 4.922302 3.719227 5.560751 17 C 4.220246 4.574463 2.641282 4.658012 5.306429 18 H 4.918634 5.560393 3.721454 4.920991 6.001423 19 H 4.877612 4.764283 2.439976 5.611691 5.935762 11 12 13 14 15 11 O 0.000000 12 S 1.409733 0.000000 13 O 2.628026 1.407953 0.000000 14 C 3.039250 3.757064 4.666085 0.000000 15 H 3.604598 4.549517 5.451875 1.080779 0.000000 16 H 2.697861 3.473458 4.616344 1.081935 1.800634 17 C 3.327399 2.882256 3.518891 2.941806 4.022398 18 H 3.081952 2.985706 3.977948 2.702926 3.725354 19 H 3.994158 3.222632 3.624187 4.021441 5.102074 16 17 18 19 16 H 0.000000 17 C 2.702610 0.000000 18 H 2.092791 1.080505 0.000000 19 H 3.725449 1.079827 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979708 0.6943620 0.6017957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6062878284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126174467521E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007519 -0.000003936 -0.000043871 2 6 0.000046538 0.000031668 -0.000098758 3 6 -0.000083984 0.000077407 -0.000013673 4 6 -0.000194968 0.000071100 0.000030587 5 6 -0.000278478 0.000016299 0.000157623 6 6 -0.000179991 -0.000035420 0.000126691 7 1 0.000010258 0.000004410 -0.000007887 8 1 0.000011802 0.000018611 -0.000022338 9 1 -0.000029653 -0.000014634 0.000029236 10 1 -0.000015385 -0.000009181 0.000021690 11 8 0.000548221 -0.000193907 0.000081387 12 16 0.000456154 -0.000254930 -0.000112442 13 8 0.000100931 0.000000243 -0.000150607 14 6 -0.000206039 0.000099920 -0.000029612 15 1 -0.000022954 0.000002888 0.000004093 16 1 -0.000019383 0.000011881 -0.000014596 17 6 -0.000112374 0.000148806 0.000034955 18 1 -0.000019296 0.000012543 0.000006163 19 1 -0.000003881 0.000016232 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548221 RMS 0.000131337 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020621068 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.44004 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533418 -1.205681 -0.280369 2 6 0 -1.459845 -1.376162 0.515147 3 6 0 -0.640557 -0.242537 0.976251 4 6 0 -1.007849 1.107695 0.473185 5 6 0 -2.213977 1.208650 -0.365419 6 6 0 -2.928567 0.125293 -0.725569 7 1 0 -3.138605 -2.046064 -0.618534 8 1 0 -1.152395 -2.366363 0.851979 9 1 0 -2.494557 2.210801 -0.690969 10 1 0 -3.813785 0.200376 -1.354715 11 8 0 2.261256 1.033319 -0.520374 12 16 0 2.223406 -0.372834 -0.430398 13 8 0 1.851973 -1.460004 -1.244080 14 6 0 -0.276472 2.203908 0.736524 15 1 0 -0.527353 3.188376 0.367865 16 1 0 0.638336 2.194361 1.314152 17 6 0 0.395004 -0.451803 1.809854 18 1 0 1.006007 0.340871 2.217077 19 1 0 0.661884 -1.427580 2.187461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 1.089427 2.133597 3.469336 3.959566 3.392958 8 H 2.129934 1.090174 2.188163 3.497635 3.922975 9 H 3.441287 3.923219 3.497972 2.186870 1.090420 10 H 2.184160 3.394538 3.962191 3.469543 2.134176 11 O 5.297133 4.552416 3.505455 3.417563 4.481347 12 S 4.831513 3.932818 3.193419 3.667347 4.711230 13 O 4.497230 3.751006 3.553140 4.209591 4.942238 14 C 4.213451 3.777072 2.484978 1.343853 2.441053 15 H 4.873627 4.661141 3.486275 2.138038 2.702170 16 H 4.915568 4.217749 2.772763 2.144293 3.453734 17 C 3.676006 2.443598 1.345761 2.487310 3.780966 18 H 4.599630 3.453288 2.142706 2.772146 4.217894 19 H 4.043437 2.702038 2.137220 3.486312 4.662348 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458521 4.305885 2.494540 0.000000 11 O 5.272654 6.216971 5.009412 4.902380 6.188380 12 S 5.184408 5.620165 4.124886 5.385373 6.134379 13 O 5.063160 5.063659 3.773749 5.716036 5.905076 14 C 3.673140 5.300023 4.654884 2.637742 4.571652 15 H 4.042760 5.932199 5.610719 2.438581 4.764039 16 H 4.600468 5.998480 4.921435 3.719650 5.560594 17 C 4.219898 4.574399 2.641497 4.657590 5.306010 18 H 4.917979 5.560212 3.721735 4.920094 6.000653 19 H 4.877345 4.764435 2.440581 5.611266 5.935391 11 12 13 14 15 11 O 0.000000 12 S 1.409537 0.000000 13 O 2.628293 1.407828 0.000000 14 C 3.064333 3.775010 4.677320 0.000000 15 H 3.634499 4.570133 5.465071 1.080753 0.000000 16 H 2.710605 3.485168 4.622970 1.081952 1.800654 17 C 3.334434 2.892753 3.530686 2.942060 4.022559 18 H 3.090109 3.000094 3.992296 2.703276 3.725461 19 H 3.993293 3.225528 3.632195 4.021621 5.102183 16 17 18 19 16 H 0.000000 17 C 2.703168 0.000000 18 H 2.094250 1.080504 0.000000 19 H 3.725813 1.079793 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981662 0.6903350 0.5981570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3262170614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815302944E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012062 0.000001134 -0.000037105 2 6 0.000041693 0.000029039 -0.000097852 3 6 -0.000074695 0.000068287 -0.000019693 4 6 -0.000176189 0.000064769 0.000019700 5 6 -0.000258303 0.000015284 0.000152395 6 6 -0.000173727 -0.000034440 0.000128267 7 1 0.000008676 0.000005101 -0.000006915 8 1 0.000010171 0.000019658 -0.000022427 9 1 -0.000026446 -0.000015818 0.000028942 10 1 -0.000013791 -0.000009124 0.000022871 11 8 0.000492179 -0.000180143 0.000093025 12 16 0.000421121 -0.000229151 -0.000089374 13 8 0.000097729 0.000010377 -0.000136620 14 6 -0.000176168 0.000084449 -0.000048909 15 1 -0.000019478 0.000001915 0.000001996 16 1 -0.000018288 0.000009971 -0.000017717 17 6 -0.000101053 0.000133230 0.000024107 18 1 -0.000017984 0.000010625 0.000004906 19 1 -0.000003384 0.000014837 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492179 RMS 0.000120095 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023912305 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70572 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534136 -1.206652 -0.282010 2 6 0 -1.457690 -1.374959 0.510053 3 6 0 -0.644070 -0.238854 0.975180 4 6 0 -1.016284 1.110862 0.474215 5 6 0 -2.227343 1.209686 -0.357610 6 6 0 -2.938169 0.124352 -0.719226 7 1 0 -3.135252 -2.048763 -0.623094 8 1 0 -1.143713 -2.365038 0.841172 9 1 0 -2.514521 2.211875 -0.677187 10 1 0 -3.826818 0.197765 -1.343727 11 8 0 2.279863 1.028258 -0.516484 12 16 0 2.231499 -0.377722 -0.431771 13 8 0 1.855625 -1.460072 -1.249625 14 6 0 -0.285139 2.208141 0.733447 15 1 0 -0.540064 3.192401 0.367086 16 1 0 0.633311 2.199769 1.305330 17 6 0 0.390048 -0.445218 1.811128 18 1 0 0.997396 0.349321 2.220179 19 1 0 0.660020 -1.420387 2.188013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959462 3.392974 8 H 2.129947 1.090174 2.188209 3.497539 3.923007 9 H 3.441348 3.923240 3.497854 2.186932 1.090405 10 H 2.184183 3.394514 3.962052 3.469548 2.134182 11 O 5.312663 4.560541 3.518525 3.442803 4.513653 12 S 4.839507 3.935941 3.204324 3.685755 4.733565 13 O 4.502277 3.752568 3.562246 4.222462 4.959226 14 C 4.213069 3.776691 2.484965 1.343799 2.441204 15 H 4.873326 4.660821 3.486274 2.138005 2.702452 16 H 4.914883 4.217041 2.772650 2.144210 3.453835 17 C 3.675848 2.443635 1.345658 2.487266 3.780591 18 H 4.599317 3.453277 2.142518 2.771866 4.217127 19 H 4.043430 2.702279 2.137203 3.486305 4.662011 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492054 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305903 2.494602 0.000000 11 O 5.299623 6.229197 5.007851 4.940941 6.218167 12 S 5.201940 5.624145 4.118479 5.412112 6.153540 13 O 5.076630 5.064381 3.766487 5.736641 5.920087 14 C 3.673010 5.299489 4.654323 2.638191 4.571626 15 H 4.042759 5.931716 5.610194 2.439348 4.764187 16 H 4.600180 5.997576 4.920440 3.720131 5.560421 17 C 4.219494 4.574334 2.641770 4.657078 5.305516 18 H 4.917253 5.560017 3.722063 4.919085 5.999786 19 H 4.877009 4.764585 2.441270 5.610741 5.934924 11 12 13 14 15 11 O 0.000000 12 S 1.409360 0.000000 13 O 2.628547 1.407710 0.000000 14 C 3.087667 3.791818 4.687348 0.000000 15 H 3.662813 4.589718 5.477096 1.080729 0.000000 16 H 2.720768 3.495023 4.627773 1.081975 1.800675 17 C 3.340705 2.902773 3.542040 2.942378 4.022764 18 H 3.097580 3.014040 4.006244 2.703789 3.725699 19 H 3.991749 3.227997 3.639835 4.021853 5.102332 16 17 18 19 16 H 0.000000 17 C 2.703880 0.000000 18 H 2.096106 1.080503 0.000000 19 H 3.726309 1.079761 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989116 0.6863549 0.5945409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0579213460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403513089E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016229 0.000005851 -0.000030808 2 6 0.000036382 0.000026419 -0.000097170 3 6 -0.000066502 0.000059783 -0.000024846 4 6 -0.000158701 0.000059833 0.000009632 5 6 -0.000239034 0.000014701 0.000148243 6 6 -0.000167898 -0.000033809 0.000129773 7 1 0.000007170 0.000005680 -0.000006066 8 1 0.000008488 0.000020722 -0.000022560 9 1 -0.000023298 -0.000016997 0.000028814 10 1 -0.000011998 -0.000009145 0.000024162 11 8 0.000440912 -0.000166525 0.000103326 12 16 0.000389552 -0.000205544 -0.000069218 13 8 0.000095265 0.000019655 -0.000123844 14 6 -0.000148709 0.000069128 -0.000067087 15 1 -0.000016252 0.000001041 0.000000048 16 1 -0.000017837 0.000008050 -0.000020945 17 6 -0.000091468 0.000118793 0.000015081 18 1 -0.000016810 0.000008871 0.000003800 19 1 -0.000003033 0.000013494 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440912 RMS 0.000110139 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027841264 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97139 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535193 -1.207520 -0.283480 2 6 0 -1.455556 -1.373788 0.504636 3 6 0 -0.647459 -0.235332 0.973730 4 6 0 -1.024467 1.113859 0.474821 5 6 0 -2.240913 1.210706 -0.349439 6 6 0 -2.948256 0.123508 -0.712261 7 1 0 -3.132401 -2.051245 -0.627401 8 1 0 -1.134926 -2.363738 0.829703 9 1 0 -2.534765 2.212931 -0.662718 10 1 0 -3.840667 0.195338 -1.331571 11 8 0 2.297947 1.023290 -0.511835 12 16 0 2.239637 -0.382485 -0.432840 13 8 0 1.859474 -1.459805 -1.255151 14 6 0 -0.292977 2.212006 0.729091 15 1 0 -0.551814 3.196032 0.364922 16 1 0 0.629513 2.204644 1.294506 17 6 0 0.385188 -0.438888 1.812024 18 1 0 0.988831 0.357459 2.223039 19 1 0 0.658186 -1.413469 2.188159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 1.089408 2.133603 3.469308 3.959313 3.392984 8 H 2.129968 1.090171 2.188259 3.497402 3.923039 9 H 3.441411 3.923259 3.497697 2.186997 1.090389 10 H 2.184208 3.394490 3.961877 3.469540 2.134190 11 O 5.328030 4.568148 3.530786 3.467006 4.545629 12 S 4.847886 3.939035 3.214874 3.703684 4.756106 13 O 4.507870 3.754154 3.570989 4.234817 4.976457 14 C 4.212600 3.776227 2.484948 1.343748 2.441369 15 H 4.872935 4.660421 3.486266 2.137972 2.702755 16 H 4.914089 4.216228 2.772550 2.144142 3.453956 17 C 3.675672 2.443694 1.345560 2.487220 3.780144 18 H 4.598972 3.453281 2.142339 2.771602 4.216268 19 H 4.043401 2.702542 2.137184 3.486293 4.661596 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442704 2.492129 0.000000 9 H 2.130521 4.305998 5.013260 0.000000 10 H 1.088624 2.458583 4.305927 2.494680 0.000000 11 O 5.326577 6.241378 5.005626 4.979269 6.248203 12 S 5.219994 5.628623 4.111818 5.439113 6.173466 13 O 5.090764 5.065835 3.759008 5.757544 5.936071 14 C 3.672850 5.298840 4.653647 2.638702 4.571584 15 H 4.042729 5.931108 5.609553 2.440210 4.764326 16 H 4.599855 5.996525 4.919288 3.720679 5.560225 17 C 4.219023 4.574267 2.642110 4.656460 5.304930 18 H 4.916439 5.559803 3.722450 4.917937 5.998798 19 H 4.876593 4.764733 2.442061 5.610100 5.934344 11 12 13 14 15 11 O 0.000000 12 S 1.409200 0.000000 13 O 2.628791 1.407600 0.000000 14 C 3.108991 3.807309 4.696005 0.000000 15 H 3.689261 4.608082 5.487784 1.080705 0.000000 16 H 2.728027 3.502779 4.630523 1.082006 1.800698 17 C 3.346182 2.912315 3.552937 2.942769 4.023024 18 H 3.104295 3.027495 4.019735 2.704488 3.726082 19 H 3.989559 3.230101 3.647139 4.022147 5.102529 16 17 18 19 16 H 0.000000 17 C 2.704770 0.000000 18 H 2.098422 1.080502 0.000000 19 H 3.726953 1.079729 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002315 0.6824323 0.5909625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025772756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945799512E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020027 0.000010206 -0.000024874 2 6 0.000030637 0.000023811 -0.000096785 3 6 -0.000059271 0.000051940 -0.000029289 4 6 -0.000142380 0.000056469 0.000000319 5 6 -0.000220610 0.000014544 0.000145122 6 6 -0.000162589 -0.000033450 0.000131314 7 1 0.000005731 0.000006130 -0.000005318 8 1 0.000006774 0.000021764 -0.000022731 9 1 -0.000020200 -0.000018133 0.000028826 10 1 -0.000010003 -0.000009228 0.000025581 11 8 0.000394229 -0.000153170 0.000112551 12 16 0.000361275 -0.000184088 -0.000051552 13 8 0.000093479 0.000028171 -0.000112267 14 6 -0.000123757 0.000053743 -0.000084288 15 1 -0.000013280 0.000000255 -0.000001775 16 1 -0.000018087 0.000006083 -0.000024298 17 6 -0.000083375 0.000105470 0.000007535 18 1 -0.000015753 0.000007293 0.000002826 19 1 -0.000002791 0.000012191 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394229 RMS 0.000101445 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032499623 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23705 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536624 -1.208277 -0.284759 2 6 0 -1.453479 -1.372663 0.498907 3 6 0 -0.650715 -0.232008 0.971898 4 6 0 -1.032335 1.116655 0.474967 5 6 0 -2.254626 1.211709 -0.340904 6 6 0 -2.958811 0.122777 -0.704650 7 1 0 -3.130118 -2.053483 -0.631428 8 1 0 -1.126108 -2.362478 0.817585 9 1 0 -2.555187 2.213975 -0.647558 10 1 0 -3.855313 0.193129 -1.318203 11 8 0 2.315388 1.018465 -0.506403 12 16 0 2.247795 -0.387086 -0.433597 13 8 0 1.863535 -1.459181 -1.260639 14 6 0 -0.299878 2.215441 0.723359 15 1 0 -0.562458 3.199217 0.361266 16 1 0 0.627062 2.208887 1.281535 17 6 0 0.380418 -0.432872 1.812551 18 1 0 0.980336 0.365210 2.225647 19 1 0 0.656337 -1.406887 2.187932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959113 3.392988 8 H 2.129999 1.090166 2.188313 3.497220 3.923069 9 H 3.441479 3.923278 3.497497 2.187065 1.090371 10 H 2.184236 3.394466 3.961660 3.469519 2.134202 11 O 5.343176 4.575205 3.542149 3.489982 4.577091 12 S 4.856663 3.942125 3.225031 3.721019 4.778759 13 O 4.514055 3.755805 3.579334 4.246566 4.993878 14 C 4.212029 3.775668 2.484928 1.343698 2.441552 15 H 4.872441 4.659930 3.486253 2.137937 2.703084 16 H 4.913166 4.215289 2.772464 2.144090 3.454099 17 C 3.675472 2.443777 1.345466 2.487173 3.779613 18 H 4.598587 3.453301 2.142168 2.771352 4.215297 19 H 4.043346 2.702832 2.137163 3.486276 4.661091 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492222 0.000000 9 H 2.130559 4.306042 5.013266 0.000000 10 H 1.088629 2.458624 4.305958 2.494777 0.000000 11 O 5.353385 6.253482 5.002761 5.017138 6.278356 12 S 5.238528 5.633646 4.104979 5.466254 6.194119 13 O 5.105559 5.068104 3.751390 5.778672 5.953038 14 C 3.672653 5.298058 4.652836 2.639287 4.571525 15 H 4.042669 5.930360 5.608777 2.441188 4.764460 16 H 4.599486 5.995300 4.917951 3.721308 5.560000 17 C 4.218471 4.574196 2.642529 4.655718 5.304235 18 H 4.915516 5.559567 3.722906 4.916621 5.997665 19 H 4.876084 4.764883 2.442972 5.609325 5.933634 11 12 13 14 15 11 O 0.000000 12 S 1.409058 0.000000 13 O 2.629026 1.407495 0.000000 14 C 3.128048 3.821300 4.703133 0.000000 15 H 3.713559 4.625029 5.496971 1.080682 0.000000 16 H 2.732082 3.508209 4.631009 1.082045 1.800723 17 C 3.350826 2.921365 3.563347 2.943247 4.023345 18 H 3.110177 3.040391 4.032695 2.705397 3.726623 19 H 3.986756 3.231895 3.654135 4.022510 5.102780 16 17 18 19 16 H 0.000000 17 C 2.705864 0.000000 18 H 2.101261 1.080502 0.000000 19 H 3.727766 1.079698 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021466 0.6785808 0.5874393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615120533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448738083E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023480 0.000014153 -0.000019174 2 6 0.000024505 0.000021242 -0.000096731 3 6 -0.000052904 0.000044794 -0.000033167 4 6 -0.000127068 0.000054795 -0.000008306 5 6 -0.000202985 0.000014786 0.000142980 6 6 -0.000157834 -0.000033230 0.000132925 7 1 0.000004358 0.000006440 -0.000004655 8 1 0.000005047 0.000022728 -0.000022925 9 1 -0.000017179 -0.000019172 0.000028944 10 1 -0.000007812 -0.000009347 0.000027125 11 8 0.000351905 -0.000140189 0.000120939 12 16 0.000336146 -0.000164728 -0.000035998 13 8 0.000092298 0.000035987 -0.000101885 14 6 -0.000101413 0.000038114 -0.000100617 15 1 -0.000010580 -0.000000463 -0.000003494 16 1 -0.000019060 0.000004050 -0.000027769 17 6 -0.000076520 0.000093217 0.000001157 18 1 -0.000014789 0.000005899 0.000001964 19 1 -0.000002636 0.000010925 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351905 RMS 0.000093989 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037933610 at pt 382 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50268 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538457 -1.208913 -0.285825 2 6 0 -1.451499 -1.371601 0.492885 3 6 0 -0.653827 -0.228922 0.969682 4 6 0 -1.039820 1.119217 0.474625 5 6 0 -2.268402 1.212694 -0.332022 6 6 0 -2.969798 0.122174 -0.696388 7 1 0 -3.128474 -2.055448 -0.635139 8 1 0 -1.117348 -2.361280 0.804852 9 1 0 -2.575655 2.215009 -0.631729 10 1 0 -3.870709 0.191171 -1.303609 11 8 0 2.332059 1.013835 -0.500178 12 16 0 2.255944 -0.391483 -0.434031 13 8 0 1.867816 -1.458181 -1.266064 14 6 0 -0.305747 2.218388 0.716185 15 1 0 -0.571861 3.201902 0.356035 16 1 0 0.626045 2.212405 1.266324 17 6 0 0.375740 -0.427230 1.812711 18 1 0 0.971948 0.372500 2.227983 19 1 0 0.654435 -1.400705 2.187358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874504 2.467829 1.346830 7 H 1.089387 2.133619 3.469226 3.958857 3.392987 8 H 2.130041 1.090158 2.188372 3.496987 3.923098 9 H 3.441552 3.923297 3.497247 2.187137 1.090351 10 H 2.184266 3.394440 3.961396 3.469483 2.134216 11 O 5.358030 4.581680 3.552527 3.511541 4.607827 12 S 4.865844 3.945243 3.234750 3.737638 4.801406 13 O 4.520868 3.757559 3.587244 4.257619 5.011417 14 C 4.211343 3.775001 2.484903 1.343648 2.441756 15 H 4.871835 4.659337 3.486235 2.137902 2.703447 16 H 4.912093 4.214202 2.772390 2.144051 3.454266 17 C 3.675245 2.443887 1.345375 2.487124 3.778984 18 H 4.598156 3.453339 2.142002 2.771112 4.214193 19 H 4.043263 2.703155 2.137139 3.486254 4.660484 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442794 2.492335 0.000000 9 H 2.130608 4.306092 5.013267 0.000000 10 H 1.088632 2.458671 4.305997 2.494897 0.000000 11 O 5.379892 6.265472 4.999291 5.054284 6.308456 12 S 5.257476 5.639254 4.098052 5.493382 6.215427 13 O 5.120992 5.071263 3.743725 5.799926 5.970966 14 C 3.672416 5.297126 4.651872 2.639956 4.571447 15 H 4.042576 5.929455 5.607850 2.442299 4.764590 16 H 4.599064 5.993876 4.916398 3.722028 5.559743 17 C 4.217825 4.574121 2.643036 4.654831 5.303414 18 H 4.914465 5.559304 3.723441 4.915107 5.996361 19 H 4.875471 4.765037 2.444022 5.608398 5.932778 11 12 13 14 15 11 O 0.000000 12 S 1.408932 0.000000 13 O 2.629251 1.407397 0.000000 14 C 3.144600 3.833626 4.708592 0.000000 15 H 3.735437 4.640378 5.504507 1.080660 0.000000 16 H 2.732688 3.511127 4.629059 1.082093 1.800752 17 C 3.354595 2.929896 3.573234 2.943822 4.023737 18 H 3.115136 3.052644 4.045038 2.706536 3.727338 19 H 3.983375 3.233426 3.660836 4.022951 5.103091 16 17 18 19 16 H 0.000000 17 C 2.707188 0.000000 18 H 2.104682 1.080501 0.000000 19 H 3.728764 1.079669 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046698 0.6748164 0.5839914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3361089845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918714863E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026611 0.000017650 -0.000013632 2 6 0.000018036 0.000018728 -0.000096977 3 6 -0.000047302 0.000038372 -0.000036617 4 6 -0.000112622 0.000054835 -0.000016269 5 6 -0.000186177 0.000015367 0.000141688 6 6 -0.000153627 -0.000032995 0.000134620 7 1 0.000003050 0.000006599 -0.000004047 8 1 0.000003346 0.000023539 -0.000023114 9 1 -0.000014268 -0.000020043 0.000029124 10 1 -0.000005461 -0.000009469 0.000028764 11 8 0.000313678 -0.000127714 0.000128701 12 16 0.000314020 -0.000147352 -0.000022236 13 8 0.000091665 0.000043149 -0.000092683 14 6 -0.000081756 0.000022141 -0.000116133 15 1 -0.000008161 -0.000001137 -0.000005119 16 1 -0.000020713 0.000001942 -0.000031307 17 6 -0.000070666 0.000081992 -0.000004339 18 1 -0.000013886 0.000004703 0.000001199 19 1 -0.000002544 0.000009693 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314020 RMS 0.000087740 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044297776 at pt 50 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.76831 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540714 -1.209419 -0.286655 2 6 0 -1.449662 -1.370618 0.486605 3 6 0 -0.656783 -0.226109 0.967087 4 6 0 -1.046861 1.121518 0.473772 5 6 0 -2.282144 1.213660 -0.322823 6 6 0 -2.981160 0.121714 -0.687487 7 1 0 -3.127532 -2.057116 -0.638496 8 1 0 -1.108746 -2.360160 0.791568 9 1 0 -2.596013 2.216039 -0.615288 10 1 0 -3.886775 0.189496 -1.287811 11 8 0 2.347833 1.009449 -0.493167 12 16 0 2.264048 -0.395640 -0.434138 13 8 0 1.872317 -1.456792 -1.271399 14 6 0 -0.310515 2.220793 0.707538 15 1 0 -0.579920 3.204044 0.349186 16 1 0 0.626504 2.215114 1.248846 17 6 0 0.371167 -0.422021 1.812506 18 1 0 0.963716 0.379260 2.230017 19 1 0 0.652455 -1.394984 2.186463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871082 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525589 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 1.089375 2.133631 3.469162 3.958541 3.392979 8 H 2.130094 1.090146 2.188436 3.496699 3.923126 9 H 3.441631 3.923315 3.496944 2.187213 1.090328 10 H 2.184298 3.394412 3.961079 3.469431 2.134233 11 O 5.372515 4.587553 3.561835 3.531498 4.637608 12 S 4.875421 3.948417 3.243984 3.753424 4.823910 13 O 4.528328 3.759461 3.594683 4.267893 5.028981 14 C 4.210530 3.774215 2.484874 1.343599 2.441984 15 H 4.871105 4.658634 3.486210 2.137866 2.703848 16 H 4.910851 4.212950 2.772325 2.144025 3.454460 17 C 3.674986 2.444027 1.345287 2.487072 3.778246 18 H 4.597670 3.453397 2.141841 2.770878 4.212936 19 H 4.043151 2.703517 2.137112 3.486225 4.659765 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492471 0.000000 9 H 2.130668 4.306148 5.013263 0.000000 10 H 1.088634 2.458725 4.306043 2.495041 0.000000 11 O 5.405922 6.277305 4.995272 5.090421 6.338306 12 S 5.276746 5.645476 4.091141 5.520316 6.237289 13 O 5.137010 5.075376 3.736126 5.821181 5.989798 14 C 3.672134 5.296027 4.650738 2.640719 4.571348 15 H 4.042450 5.928377 5.606757 2.443562 4.764719 16 H 4.598581 5.992228 4.914604 3.722851 5.559447 17 C 4.217073 4.574040 2.643642 4.653784 5.302452 18 H 4.913268 5.559011 3.724065 4.913369 5.994864 19 H 4.874742 4.765198 2.445225 5.607303 5.931759 11 12 13 14 15 11 O 0.000000 12 S 1.408822 0.000000 13 O 2.629469 1.407304 0.000000 14 C 3.158459 3.844154 4.712280 0.000000 15 H 3.754670 4.653975 5.510277 1.080638 0.000000 16 H 2.729690 3.511413 4.624562 1.082151 1.800786 17 C 3.357446 2.937875 3.582551 2.944505 4.024204 18 H 3.119079 3.064157 4.056669 2.707924 3.728236 19 H 3.979450 3.234729 3.667246 4.023477 5.103469 16 17 18 19 16 H 0.000000 17 C 2.708762 0.000000 18 H 2.108737 1.080500 0.000000 19 H 3.729961 1.079640 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078030 0.6711567 0.5806395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1276620597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361814616E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029471 0.000020631 -0.000008176 2 6 0.000011325 0.000016312 -0.000097460 3 6 -0.000042405 0.000032680 -0.000039749 4 6 -0.000098944 0.000056438 -0.000023594 5 6 -0.000170218 0.000016189 0.000141062 6 6 -0.000149963 -0.000032553 0.000136419 7 1 0.000001813 0.000006605 -0.000003477 8 1 0.000001702 0.000024119 -0.000023259 9 1 -0.000011507 -0.000020675 0.000029294 10 1 -0.000003014 -0.000009548 0.000030439 11 8 0.000279249 -0.000115937 0.000136009 12 16 0.000294746 -0.000131779 -0.000010010 13 8 0.000091516 0.000049723 -0.000084610 14 6 -0.000064802 0.000005880 -0.000130832 15 1 -0.000006026 -0.000001792 -0.000006670 16 1 -0.000022936 -0.000000225 -0.000034816 17 6 -0.000065561 0.000071725 -0.000009224 18 1 -0.000013010 0.000003705 0.000000513 19 1 -0.000002496 0.000008502 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294746 RMS 0.000082652 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051108870 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.03393 # 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 -2.543410 -1.209788 -0.287227 2 6 0 -1.448010 -1.369726 0.480115 3 6 0 -0.659572 -0.223600 0.964128 4 6 0 -1.053405 1.123537 0.472402 5 6 0 -2.295746 1.214607 -0.313358 6 6 0 -2.992824 0.121411 -0.677979 7 1 0 -3.127344 -2.058466 -0.641454 8 1 0 -1.100410 -2.359134 0.777825 9 1 0 -2.616090 2.217069 -0.598326 10 1 0 -3.903403 0.188130 -1.270870 11 8 0 2.362596 1.005351 -0.485398 12 16 0 2.272071 -0.399523 -0.433922 13 8 0 1.877030 -1.455013 -1.276620 14 6 0 -0.314150 2.222619 0.697437 15 1 0 -0.586572 3.205612 0.340725 16 1 0 0.628426 2.216951 1.229152 17 6 0 0.366719 -0.417290 1.811932 18 1 0 0.955706 0.385432 2.231708 19 1 0 0.650387 -1.389773 2.185261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524308 1.487171 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439493 2.873955 2.467586 1.346827 7 H 1.089362 2.133646 3.469081 3.958161 3.392964 8 H 2.130160 1.090131 2.188504 3.496354 3.923153 9 H 3.441717 3.923333 3.496583 2.187293 1.090302 10 H 2.184333 3.394381 3.960704 3.469361 2.134254 11 O 5.386558 4.592812 3.570007 3.549706 4.666213 12 S 4.885377 3.951678 3.252695 3.768280 4.846123 13 O 4.536444 3.761553 3.601622 4.277318 5.046465 14 C 4.209582 3.773302 2.484840 1.343547 2.442237 15 H 4.870246 4.657813 3.486181 2.137828 2.704294 16 H 4.909428 4.211518 2.772267 2.144010 3.454680 17 C 3.674693 2.444199 1.345200 2.487015 3.777389 18 H 4.597126 3.453477 2.141682 2.770647 4.211512 19 H 4.043010 2.703922 2.137082 3.486190 4.658926 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442920 2.492632 0.000000 9 H 2.130741 4.306210 5.013254 0.000000 10 H 1.088634 2.458786 4.306097 2.495212 0.000000 11 O 5.431295 6.288940 4.990781 5.125263 6.367696 12 S 5.296231 5.652331 4.084364 5.546864 6.259576 13 O 5.153539 5.080487 3.728716 5.842294 6.009439 14 C 3.671804 5.294750 4.649422 2.641583 4.571226 15 H 4.042290 5.927117 5.605487 2.444990 4.764850 16 H 4.598031 5.990339 4.912547 3.723782 5.559109 17 C 4.216206 4.573952 2.644353 4.652563 5.301334 18 H 4.911912 5.558686 3.724786 4.911386 5.993155 19 H 4.873891 4.765366 2.446595 5.606027 5.930567 11 12 13 14 15 11 O 0.000000 12 S 1.408729 0.000000 13 O 2.629676 1.407216 0.000000 14 C 3.169512 3.852809 4.714143 0.000000 15 H 3.771103 4.665717 5.514215 1.080617 0.000000 16 H 2.723050 3.509034 4.617491 1.082220 1.800825 17 C 3.359339 2.945258 3.591248 2.945302 4.024753 18 H 3.121907 3.074826 4.067486 2.709571 3.729323 19 H 3.975009 3.235826 3.673354 4.024093 5.103915 16 17 18 19 16 H 0.000000 17 C 2.710600 0.000000 18 H 2.113455 1.080500 0.000000 19 H 3.731365 1.079613 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115348 0.6676184 0.5774029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9372036272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783670233E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032122 0.000023042 -0.000002742 2 6 0.000004449 0.000014022 -0.000098047 3 6 -0.000038143 0.000027714 -0.000042681 4 6 -0.000085993 0.000059270 -0.000030313 5 6 -0.000155189 0.000017125 0.000140846 6 6 -0.000146770 -0.000031720 0.000138265 7 1 0.000000655 0.000006465 -0.000002920 8 1 0.000000161 0.000024390 -0.000023323 9 1 -0.000008962 -0.000021000 0.000029397 10 1 -0.000000563 -0.000009543 0.000032077 11 8 0.000248320 -0.000104988 0.000142956 12 16 0.000278148 -0.000117788 0.000000957 13 8 0.000091782 0.000055700 -0.000077641 14 6 -0.000050478 -0.000010442 -0.000144646 15 1 -0.000004182 -0.000002444 -0.000008135 16 1 -0.000025534 -0.000002409 -0.000038156 17 6 -0.000060976 0.000062333 -0.000013734 18 1 -0.000012131 0.000002910 -0.000000105 19 1 -0.000002473 0.000007364 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278148 RMS 0.000078646 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058133446 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29954 # 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 -2.546549 -1.210015 -0.287518 2 6 0 -1.446585 -1.368933 0.473474 3 6 0 -0.662186 -0.221414 0.960824 4 6 0 -1.059416 1.125262 0.470519 5 6 0 -2.309103 1.215536 -0.303688 6 6 0 -3.004708 0.121272 -0.667919 7 1 0 -3.127949 -2.059485 -0.643967 8 1 0 -1.092445 -2.358213 0.763737 9 1 0 -2.635711 2.218104 -0.580961 10 1 0 -3.920460 0.187091 -1.252884 11 8 0 2.376265 1.001571 -0.476915 12 16 0 2.279979 -0.403111 -0.433392 13 8 0 1.881944 -1.452852 -1.281705 14 6 0 -0.316663 2.223845 0.685949 15 1 0 -0.591809 3.206592 0.330714 16 1 0 0.631731 2.217881 1.207378 17 6 0 0.362427 -0.413072 1.810980 18 1 0 0.947990 0.390975 2.233000 19 1 0 0.648241 -1.385109 2.183757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870488 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525104 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 1.089349 2.133664 3.468983 3.957717 3.392944 8 H 2.130237 1.090111 2.188578 3.495950 3.923179 9 H 3.441810 3.923351 3.496162 2.187377 1.090273 10 H 2.184369 3.394345 3.960269 3.469273 2.134279 11 O 5.400100 4.597468 3.577006 3.566067 4.693448 12 S 4.895687 3.955060 3.260857 3.782135 4.867907 13 O 4.545210 3.763882 3.608044 4.285856 5.063763 14 C 4.208494 3.772257 2.484800 1.343494 2.442516 15 H 4.869254 4.656871 3.486146 2.137787 2.704785 16 H 4.907815 4.209899 2.772214 2.144004 3.454927 17 C 3.674364 2.444405 1.345113 2.486955 3.776408 18 H 4.596519 3.453578 2.141523 2.770414 4.209910 19 H 4.042839 2.704372 2.137047 3.486149 4.657964 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442997 2.492818 0.000000 9 H 2.130827 4.306279 5.013238 0.000000 10 H 1.088632 2.458853 4.306158 2.495410 0.000000 11 O 5.455848 6.300345 4.985912 5.158553 6.396424 12 S 5.315816 5.659824 4.077841 5.572841 6.282146 13 O 5.170490 5.086624 3.721626 5.863119 6.029771 14 C 3.671424 5.293290 4.647918 2.642551 4.571082 15 H 4.042097 5.925671 5.604034 2.446588 4.764985 16 H 4.597412 5.988199 4.910217 3.724827 5.558726 17 C 4.215218 4.573857 2.645173 4.651161 5.300055 18 H 4.910386 5.558325 3.725607 4.909144 5.991224 19 H 4.872913 4.765546 2.448138 5.604565 5.929195 11 12 13 14 15 11 O 0.000000 12 S 1.408651 0.000000 13 O 2.629874 1.407133 0.000000 14 C 3.177746 3.859582 4.714196 0.000000 15 H 3.784685 4.675573 5.516319 1.080596 0.000000 16 H 2.712868 3.504062 4.607912 1.082301 1.800872 17 C 3.360241 2.952001 3.599275 2.946216 4.025385 18 H 3.123529 3.084545 4.077392 2.711480 3.730599 19 H 3.970073 3.236720 3.679136 4.024800 5.104430 16 17 18 19 16 H 0.000000 17 C 2.712706 0.000000 18 H 2.118845 1.080499 0.000000 19 H 3.732977 1.079587 1.801874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158408 0.6642147 0.5742972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7653118461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189291027E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034644 0.000024856 0.000002682 2 6 -0.000002488 0.000011895 -0.000098575 3 6 -0.000034476 0.000023424 -0.000045498 4 6 -0.000073798 0.000062837 -0.000036462 5 6 -0.000141196 0.000018031 0.000140742 6 6 -0.000143957 -0.000030356 0.000140091 7 1 -0.000000419 0.000006202 -0.000002348 8 1 -0.000001245 0.000024306 -0.000023267 9 1 -0.000006689 -0.000020979 0.000029376 10 1 0.000001788 -0.000009418 0.000033595 11 8 0.000220599 -0.000095085 0.000149560 12 16 0.000263986 -0.000105123 0.000010820 13 8 0.000092424 0.000061148 -0.000071651 14 6 -0.000038639 -0.000026419 -0.000157407 15 1 -0.000002615 -0.000003104 -0.000009505 16 1 -0.000028273 -0.000004538 -0.000041156 17 6 -0.000056683 0.000053726 -0.000018079 18 1 -0.000011223 0.000002310 -0.000000670 19 1 -0.000002452 0.000006288 -0.000002246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263986 RMS 0.000075609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064845398 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56516 # 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 -2.550129 -1.210100 -0.287509 2 6 0 -1.445428 -1.368244 0.466747 3 6 0 -0.664622 -0.219560 0.957199 4 6 0 -1.064880 1.126690 0.468146 5 6 0 -2.322119 1.216451 -0.293887 6 6 0 -3.016723 0.121301 -0.657373 7 1 0 -3.129372 -2.060171 -0.645991 8 1 0 -1.084953 -2.357404 0.749433 9 1 0 -2.654721 2.219147 -0.563330 10 1 0 -3.937807 0.186386 -1.233982 11 8 0 2.388795 0.998126 -0.467781 12 16 0 2.287747 -0.406394 -0.432563 13 8 0 1.887045 -1.450329 -1.286639 14 6 0 -0.318117 2.224471 0.673193 15 1 0 -0.595684 3.206989 0.319270 16 1 0 0.636281 2.217901 1.183738 17 6 0 0.358325 -0.409383 1.809634 18 1 0 0.940648 0.395872 2.233832 19 1 0 0.646042 -1.381008 2.181946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833338 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495487 3.923205 9 H 3.441911 3.923369 3.495682 2.187465 1.090240 10 H 2.184408 3.394305 3.959773 3.469167 2.134306 11 O 5.413107 4.601556 3.582832 3.580552 4.719175 12 S 4.906326 3.958600 3.268460 3.794961 4.889143 13 O 4.554612 3.766494 3.613946 4.293501 5.080781 14 C 4.207268 3.771081 2.484756 1.343437 2.442820 15 H 4.868132 4.655810 3.486107 2.137744 2.705324 16 H 4.906014 4.208091 2.772163 2.144006 3.455200 17 C 3.673998 2.444645 1.345028 2.486890 3.775303 18 H 4.595849 3.453702 2.141364 2.770177 4.208130 19 H 4.042638 2.704869 2.137010 3.486103 4.656879 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.479452 6.311505 4.980774 5.190094 6.424319 12 S 5.335392 5.667954 4.071690 5.598086 6.304854 13 O 5.187768 5.093798 3.714990 5.883526 6.050663 14 C 3.670995 5.291649 4.646227 2.643622 4.570915 15 H 4.041872 5.924042 5.602400 2.448356 4.765125 16 H 4.596723 5.985812 4.907615 3.725982 5.558300 17 C 4.214108 4.573754 2.646103 4.649578 5.298612 18 H 4.908691 5.557930 3.726530 4.906641 5.989068 19 H 4.871808 4.765736 2.449854 5.602919 5.927644 11 12 13 14 15 11 O 0.000000 12 S 1.408590 0.000000 13 O 2.630059 1.407056 0.000000 14 C 3.183256 3.864541 4.712519 0.000000 15 H 3.795476 4.683585 5.516656 1.080576 0.000000 16 H 2.699384 3.496670 4.595986 1.082393 1.800926 17 C 3.360135 2.958061 3.606585 2.947246 4.026097 18 H 3.123869 3.093214 4.086299 2.713643 3.732056 19 H 3.964659 3.237395 3.684559 4.025596 5.105013 16 17 18 19 16 H 0.000000 17 C 2.715074 0.000000 18 H 2.124883 1.080499 0.000000 19 H 3.734791 1.079561 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206851 0.6609535 0.5713319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6119769905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoIRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582890391E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037110 0.000026081 0.000008116 2 6 -0.000009397 0.000009970 -0.000098864 3 6 -0.000031376 0.000019730 -0.000048267 4 6 -0.000062491 0.000066539 -0.000042075 5 6 -0.000128335 0.000018771 0.000140440 6 6 -0.000141423 -0.000028382 0.000141824 7 1 -0.000001400 0.000005845 -0.000001750 8 1 -0.000002490 0.000023853 -0.000023068 9 1 -0.000004715 -0.000020607 0.000029168 10 1 0.000003952 -0.000009152 0.000034903 11 8 0.000195838 -0.000086361 0.000155739 12 16 0.000252011 -0.000093538 0.000019735 13 8 0.000093378 0.000066068 -0.000066534 14 6 -0.000029072 -0.000041517 -0.000168880 15 1 -0.000001319 -0.000003759 -0.000010760 16 1 -0.000030886 -0.000006529 -0.000043641 17 6 -0.000052477 0.000045815 -0.000022433 18 1 -0.000010266 0.000001875 -0.000001202 19 1 -0.000002424 0.000005296 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252011 RMS 0.000073386 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070767011 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83079 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83079 2 -0.00761 -9.56516 3 -0.00757 -9.29954 4 -0.00753 -9.03393 5 -0.00748 -8.76831 6 -0.00744 -8.50268 7 -0.00739 -8.23705 8 -0.00733 -7.97139 9 -0.00727 -7.70572 10 -0.00721 -7.44004 11 -0.00714 -7.17434 12 -0.00706 -6.90864 13 -0.00698 -6.64293 14 -0.00689 -6.37721 15 -0.00679 -6.11149 16 -0.00667 -5.84577 17 -0.00655 -5.58004 18 -0.00642 -5.31432 19 -0.00627 -5.04860 20 -0.00611 -4.78288 21 -0.00594 -4.51716 22 -0.00574 -4.25143 23 -0.00553 -3.98571 24 -0.00529 -3.71999 25 -0.00503 -3.45427 26 -0.00474 -3.18854 27 -0.00442 -2.92282 28 -0.00407 -2.65710 29 -0.00369 -2.39137 30 -0.00327 -2.12565 31 -0.00282 -1.85993 32 -0.00235 -1.59421 33 -0.00185 -1.32849 34 -0.00135 -1.06277 35 -0.00087 -0.79706 36 -0.00044 -0.53136 37 -0.00013 -0.26570 38 0.00000 0.00000 39 -0.00017 0.26570 40 -0.00080 0.53132 41 -0.00206 0.79700 42 -0.00414 1.06269 43 -0.00719 1.32841 44 -0.01124 1.59413 45 -0.01618 1.85986 46 -0.02182 2.12560 47 -0.02789 2.39133 48 -0.03409 2.65706 49 -0.04012 2.92278 50 -0.04568 3.18845 51 -0.05051 3.45399 52 -0.05442 3.71916 53 -0.05739 3.98369 54 -0.05962 4.24801 55 -0.06130 4.51252 56 -0.06261 4.77705 57 -0.06369 5.04197 58 -0.06461 5.30727 59 -0.06542 5.57273 60 -0.06613 5.83826 61 -0.06676 6.10382 62 -0.06732 6.36938 63 -0.06783 6.63497 64 -0.06828 6.90057 65 -0.06869 7.16620 66 -0.06907 7.43186 67 -0.06940 7.69754 68 -0.06971 7.96323 69 -0.06999 8.22894 70 -0.07024 8.49467 71 -0.07047 8.76040 72 -0.07067 9.02613 73 -0.07085 9.29187 74 -0.07101 9.55762 75 -0.07115 9.82337 76 -0.07127 10.08912 77 -0.07138 10.35486 78 -0.07147 10.62060 79 -0.07155 10.88634 80 -0.07161 11.15207 81 -0.07167 11.41779 82 -0.07172 11.68352 83 -0.07176 11.94925 84 -0.07180 12.21498 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550129 -1.210100 -0.287509 2 6 0 -1.445428 -1.368244 0.466747 3 6 0 -0.664622 -0.219560 0.957199 4 6 0 -1.064880 1.126690 0.468146 5 6 0 -2.322119 1.216451 -0.293887 6 6 0 -3.016723 0.121301 -0.657373 7 1 0 -3.129372 -2.060171 -0.645991 8 1 0 -1.084953 -2.357404 0.749433 9 1 0 -2.654721 2.219147 -0.563330 10 1 0 -3.937807 0.186386 -1.233982 11 8 0 2.388795 0.998126 -0.467781 12 16 0 2.287747 -0.406394 -0.432563 13 8 0 1.887045 -1.450329 -1.286639 14 6 0 -0.318117 2.224471 0.673193 15 1 0 -0.595684 3.206989 0.319270 16 1 0 0.636281 2.217901 1.183738 17 6 0 0.358325 -0.409383 1.809634 18 1 0 0.940648 0.395872 2.233832 19 1 0 0.646042 -1.381008 2.181946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833338 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495487 3.923205 9 H 3.441911 3.923369 3.495682 2.187465 1.090240 10 H 2.184408 3.394305 3.959773 3.469167 2.134306 11 O 5.413107 4.601556 3.582832 3.580552 4.719175 12 S 4.906326 3.958600 3.268460 3.794961 4.889143 13 O 4.554612 3.766494 3.613946 4.293501 5.080781 14 C 4.207268 3.771081 2.484756 1.343437 2.442820 15 H 4.868132 4.655810 3.486107 2.137744 2.705324 16 H 4.906014 4.208091 2.772163 2.144006 3.455200 17 C 3.673998 2.444645 1.345028 2.486890 3.775303 18 H 4.595849 3.453702 2.141364 2.770177 4.208130 19 H 4.042638 2.704869 2.137010 3.486103 4.656879 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.479452 6.311505 4.980774 5.190094 6.424319 12 S 5.335392 5.667954 4.071690 5.598086 6.304854 13 O 5.187768 5.093798 3.714990 5.883526 6.050663 14 C 3.670995 5.291649 4.646227 2.643622 4.570915 15 H 4.041872 5.924042 5.602400 2.448356 4.765125 16 H 4.596723 5.985812 4.907615 3.725982 5.558300 17 C 4.214108 4.573754 2.646103 4.649578 5.298612 18 H 4.908691 5.557930 3.726530 4.906641 5.989068 19 H 4.871808 4.765736 2.449854 5.602919 5.927644 11 12 13 14 15 11 O 0.000000 12 S 1.408590 0.000000 13 O 2.630059 1.407056 0.000000 14 C 3.183256 3.864541 4.712519 0.000000 15 H 3.795476 4.683585 5.516656 1.080576 0.000000 16 H 2.699384 3.496670 4.595986 1.082393 1.800926 17 C 3.360135 2.958061 3.606585 2.947246 4.026097 18 H 3.123869 3.093214 4.086299 2.713643 3.732056 19 H 3.964659 3.237395 3.684559 4.025596 5.105013 16 17 18 19 16 H 0.000000 17 C 2.715074 0.000000 18 H 2.124883 1.080499 0.000000 19 H 3.734791 1.079561 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206851 0.6609535 0.5713319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843952 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.582264 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855093 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.571773 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.317296 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834798 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.428339 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839113 Mulliken charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 H 0.150431 10 H 0.149115 11 O -0.582264 12 S 1.144907 13 O -0.571773 14 C -0.317296 15 H 0.156076 16 H 0.165202 17 C -0.428339 18 H 0.165521 19 H 0.160887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 11 O -0.582264 12 S 1.144907 13 O -0.571773 14 C 0.003982 17 C -0.101931 APT charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 H 0.150431 10 H 0.149115 11 O -0.582264 12 S 1.144907 13 O -0.571773 14 C -0.317296 15 H 0.156076 16 H 0.165202 17 C -0.428339 18 H 0.165521 19 H 0.160887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 11 O -0.582264 12 S 1.144907 13 O -0.571773 14 C 0.003982 17 C -0.101931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4870 Tot= 1.5154 N-N= 3.286119769905D+02 E-N=-5.858642490206D+02 KE=-3.419243600484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.860 120.047 34.990 10.026 44.920 This type of calculation cannot be archived. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:16:58 2017.